Gaussian 09 GINC-KIMIK2074 CBGUSER 000278789 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,12,14,13,15,9,6,10,7,8,11,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:25OOO1O1N2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s1;s1s5s6;s6s7;s3s6;s2s4s7;s2;s10;s13;s5s14;s12;s9;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1529.inp" -scrdir="/scratch/" chk=000278789.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 000278789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 6 6 6 7 7 9 10 12 12 12 13 13 14 14 15 16 16 16 7 8 11 12 10 11 8 15 8 9 10 9 11 17 13 16 18 19 14 20 15 21 22 23 24 25 1.4164 1.3903 1.3754 1.475 1.2168 1.207 1.3901 1.3 1.396 1.4384 1.4583 1.3741 1.4692 1.0814 1.4953 1.5119 1.1037 1.1037 1.3394 1.1055 1.465 1.1034 1.1126 1.097 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 8 8 8 9 1 1 9 1 1 5 6 6 7 3 3 6 2 2 4 2 2 2 16 16 18 10 10 14 13 13 15 5 5 14 12 12 12 23 23 24 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 12 15 9 10 10 9 11 11 5 6 6 7 17 17 6 13 13 4 7 7 16 18 19 18 19 19 14 20 20 15 21 21 14 22 22 23 24 25 24 25 25 104.8449 116.2676 122.9221 106.2942 128.7672 124.9386 111.1008 114.7354 134.1639 112.5068 111.0835 136.4091 106.6766 125.3762 127.9471 121.9728 118.4702 119.5568 122.3342 108.063 129.6028 103.4386 107.5633 107.562 113.8091 113.8074 110.0768 131.3967 110.2299 118.3733 129.7973 117.617 112.5857 131.1311 114.2354 114.6335 111.1827 111.5182 111.5206 107.9147 107.916 106.5723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 7 7 12 12 11 11 11 15 15 8 8 9 9 10 10 8 8 10 10 8 8 9 9 1 1 11 11 1 1 9 9 3 3 6 6 2 2 2 18 18 18 19 19 19 10 10 20 20 13 13 21 21 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 8 8 11 11 12 12 12 8 8 15 15 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 9 11 5 6 4 7 16 18 19 1 6 14 22 1 5 1 5 7 17 7 17 3 13 3 13 6 17 6 17 2 4 2 4 14 20 14 20 23 24 25 23 24 25 23 24 25 15 21 15 21 5 22 5 22 -0.0373 179.962 179.7831 0.0039 0.0139 -179.9797 179.9983 -59.2727 59.2717 179.4222 -0.8767 -0.2143 179.8901 0.0285 -179.6757 179.9781 0.2739 -0.0501 179.9515 179.9978 -0.0006 -178.9995 1.1529 0.9415 -178.9061 0.0549 -179.9468 -179.9442 0.0541 179.9498 -0.0432 -0.0512 179.9559 178.806 -1.0945 -1.341 178.7585 -179.9868 -59.4961 59.5192 63.6189 -175.8905 -56.8752 -63.5947 56.896 175.9113 0.0665 -179.906 179.9604 -0.0121 0.9666 -179.1382 -179.0598 0.8354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 5758 LenP2D= 19375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.31D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00699 0.00906 0.01174 0.01421 0.01592 0.01623 0.01707 0.01769 0.01779 0.01896 0.01965 0.02017 0.02023 0.02054 0.02119 0.02337 0.02618 0.05429 0.05497 0.05702 0.05850 0.11016 0.11686 0.13478 0.15301 0.16000 0.16001 0.16035 0.16073 0.16170 0.16722 0.21180 0.22280 0.23034 0.24080 0.24249 0.24882 0.25000 0.25031 0.25842 0.26511 0.28262 0.30583 0.32042 0.32498 0.33102 0.33235 0.33278 0.33324 0.33672 0.33760 0.33937 0.34079 0.35515 0.35763 0.36084 0.37278 0.37692 0.38787 0.42052 0.44456 0.45785 0.48533 0.51542 0.57523 0.64016 0.86400 1.01280 RFO step: Lambda=-1.33502405D-06. 1 2 3 0.00143840 0.00000241 0.00000000 0.00000218 0.00000067 0.00000067 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.65062 2.67945 2.63941 2.83083 2.41464 2.36549 2.55594 2.51745 2.69522 2.70534 2.78881 2.63086 2.78956 2.05334 2.79508 2.87962 2.08828 2.08827 2.61950 2.07584 2.74161 2.07573 2.07567 2.08840 2.08470 2.08470 1.86060 2.01570 2.15500 1.86996 2.23988 2.17334 1.93114 2.04056 2.31150 1.99758 1.89383 2.39178 1.86925 2.19998 2.21396 2.10332 2.08889 2.09097 2.17487 1.90598 2.20234 1.86248 1.88617 1.88621 1.96826 1.96827 1.88911 2.27902 1.95592 2.04825 2.28011 2.02475 1.97833 2.27120 1.99138 2.02060 1.91266 1.93790 1.93792 1.89038 1.89038 1.89332 0.00029 3.14151 3.14081 -0.00045 -0.00059 -3.14119 3.14105 -1.02088 1.01976 3.14126 -0.00081 -0.00029 3.14100 0.00043 -3.14071 -3.14111 0.00094 -0.00025 3.14137 3.14129 -0.00028 -3.13621 0.00024 0.00544 -3.14129 -0.00003 3.14154 -3.14117 0.00040 3.14057 0.00000 -0.00149 3.14112 3.13547 -0.00561 -0.00103 3.14108 3.14156 -1.05402 1.05395 1.07322 -3.12236 -1.01440 -1.07322 1.01439 3.12235 0.00054 -3.14114 -3.14159 -0.00008 0.00048 -3.14080 -3.14103 0.00088 0.00001 0.00017 0.00010 0.00008 -0.00022 0.00008 0.00002 -0.00008 -0.00008 0.00009 0.00011 -0.00001 0.00021 0.00002 0.00019 0.00008 0.00000 0.00000 0.00000 0.00002 0.00012 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 -0.00006 0.00009 0.00001 0.00001 -0.00002 0.00009 0.00000 -0.00008 0.00008 -0.00001 -0.00007 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00008 -0.00012 0.00004 -0.00007 0.00006 0.00001 0.00000 0.00006 -0.00006 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00013 0.00008 -0.00014 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00002 0.00012 0.00014 -0.00009 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00013 -0.00022 -0.00007 0.00001 0.00013 -0.00001 -0.00010 0.00001 0.00016 -0.00037 -0.00006 0.00011 -0.00054 0.00001 -0.00018 -0.00018 -0.00002 -0.00002 0.00004 -0.00003 -0.00006 0.00007 0.00005 0.00000 -0.00005 -0.00005 -0.00067 0.00022 0.00000 -0.00022 0.00017 0.00005 0.00054 -0.00041 -0.00013 -0.00033 0.00055 -0.00021 -0.00019 -0.00004 0.00023 -0.00003 -0.00001 0.00005 0.00020 -0.00027 0.00008 -0.00015 0.00008 0.00007 -0.00003 -0.00003 0.00008 -0.00018 0.00030 -0.00012 0.00012 -0.00012 -0.00001 0.00004 -0.00031 0.00026 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00043 -0.00026 0.00034 0.00039 0.00033 -0.00030 -0.00001 -0.00009 0.00008 -0.00042 -0.00049 -0.00022 0.00028 -0.00022 -0.00015 -0.00034 -0.00028 -0.00005 0.00000 0.00007 0.00011 -0.00191 0.00161 -0.00205 0.00147 0.00030 0.00026 0.00009 0.00005 0.00019 -0.00045 0.00041 -0.00023 0.00171 0.00233 -0.00178 -0.00116 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00053 0.00071 -0.00011 0.00007 0.00065 0.00014 0.00047 -0.00004 -0.00045 0.00116 -0.00034 0.00009 -0.00057 -0.00026 -0.00002 -0.00020 -0.00040 0.00054 0.00024 -0.00008 0.00110 -0.00004 0.00064 0.00012 -0.00002 -0.00002 -0.00020 0.00008 0.00025 -0.00009 -0.00009 -0.00003 0.00012 0.00012 0.00074 0.00010 0.00030 0.00048 -0.00091 0.00043 -0.00036 0.00092 -0.00056 0.00007 -0.00092 0.00085 0.00005 0.00030 -0.00035 0.00024 -0.00011 -0.00011 -0.00006 0.00020 -0.00014 -0.00005 -0.00017 -0.00018 0.00012 0.00013 0.00012 0.00075 -0.00092 0.00017 -0.00048 0.00032 0.00015 -0.00040 0.00056 -0.00016 0.00045 -0.00007 -0.00007 -0.00005 -0.00005 -0.00022 0.00023 0.00019 0.00031 0.00014 0.00051 -0.00055 0.00000 0.00003 -0.00002 0.00018 0.00041 0.00024 0.00036 -0.00044 -0.00067 -0.00047 -0.00070 0.00057 0.00019 0.00060 0.00022 -0.00366 0.00018 -0.00370 0.00015 -0.00050 -0.00012 -0.00046 -0.00008 0.00073 -0.00036 0.00068 -0.00040 0.00410 0.00369 0.00029 -0.00013 -0.00001 0.00017 -0.00019 0.00016 0.00034 -0.00002 -0.00019 0.00000 -0.00037 -0.00017 -0.00029 0.00027 0.00015 -0.00032 -0.00044 -0.00020 -0.00032 -0.00058 0.00095 -0.00041 0.00010 -0.00044 -0.00027 -0.00013 -0.00019 -0.00024 0.00017 0.00018 0.00003 0.00056 -0.00003 0.00046 -0.00006 -0.00003 -0.00003 -0.00016 0.00005 0.00020 -0.00003 -0.00004 -0.00004 0.00007 0.00007 0.00007 0.00032 0.00030 0.00026 -0.00073 0.00048 0.00018 0.00051 -0.00069 -0.00027 -0.00037 0.00064 -0.00014 0.00026 -0.00012 0.00020 -0.00013 -0.00006 0.00014 -0.00007 -0.00007 -0.00020 -0.00009 -0.00011 0.00009 0.00009 0.00019 0.00057 -0.00062 0.00005 -0.00035 0.00021 0.00015 -0.00036 0.00025 0.00011 0.00044 -0.00005 -0.00005 -0.00005 -0.00006 -0.00023 -0.00021 -0.00007 0.00066 0.00054 0.00084 -0.00086 -0.00001 -0.00007 0.00005 -0.00024 -0.00008 0.00002 0.00065 -0.00066 -0.00082 -0.00081 -0.00097 0.00053 0.00019 0.00067 0.00034 -0.00557 0.00179 -0.00575 0.00161 -0.00020 0.00014 -0.00037 -0.00003 0.00092 -0.00081 0.00109 -0.00063 0.00581 0.00601 -0.00149 -0.00129 0.00000 0.00018 -0.00018 0.00019 0.00037 0.00001 -0.00021 -0.00003 -0.00039 0.00036 0.00043 0.00015 0.00022 0.00033 -0.00030 0.00027 -0.00036 2.65004 2.68040 2.63899 2.83093 2.41420 2.36522 2.55582 2.51727 2.69498 2.70550 2.78898 2.63089 2.79012 2.05331 2.79554 2.87955 2.08825 2.08824 2.61935 2.07588 2.74180 2.07570 2.07563 2.08836 2.08477 2.08477 1.86067 2.01602 2.15530 1.87022 2.23915 2.17382 1.93132 2.04107 2.31080 1.99731 1.89346 2.39241 1.86911 2.20024 2.21384 2.10352 2.08876 2.09090 2.17501 1.90591 2.20227 1.86228 1.88607 1.88610 1.96835 1.96836 1.88931 2.27959 1.95529 2.04830 2.27976 2.02495 1.97848 2.27085 1.99163 2.02071 1.91310 1.93785 1.93787 1.89033 1.89032 1.89309 0.00009 3.14145 3.14146 0.00009 0.00024 3.14114 3.14104 -1.02095 1.01981 3.14101 -0.00089 -0.00026 -3.14154 -0.00023 -3.14153 3.14127 -0.00003 0.00028 3.14156 -3.14122 0.00006 3.14140 0.00203 -0.00031 -3.13968 -0.00023 -3.14150 -3.14154 0.00037 3.14149 -0.00081 -0.00040 3.14048 3.14128 0.00040 -0.00252 3.13979 3.14156 -1.05384 1.05377 1.07340 -3.12199 -1.01439 -1.07343 1.01436 3.12197 0.00090 -3.14071 -3.14143 0.00013 0.00082 -3.14110 -3.14075 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000061 0.005245 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.998947e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 6 6 6 7 7 9 10 12 12 12 13 13 14 14 15 16 16 16 7 8 11 12 10 11 8 15 8 9 10 9 11 17 13 16 18 19 14 20 15 21 22 23 24 25 1.4026 1.4179 1.3967 1.498 1.2778 1.2518 1.3525 1.3322 1.4262 1.4316 1.4758 1.3922 1.4762 1.0866 1.4791 1.5238 1.1051 1.1051 1.3862 1.0985 1.4508 1.0984 1.0984 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 7 11 8 8 8 9 1 1 9 1 1 5 6 6 7 3 3 6 2 2 4 2 2 2 16 16 18 10 10 14 13 13 15 5 5 14 12 12 12 23 23 24 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 12 15 9 10 10 9 11 11 5 6 6 7 17 17 6 13 13 4 7 7 16 18 19 18 19 19 14 20 20 15 21 21 14 22 22 23 24 25 24 25 25 106.6047 115.4911 123.4727 107.1409 128.3359 124.5232 110.6459 116.9152 132.4389 114.4528 108.5086 137.0386 107.0999 126.0496 126.8505 120.5111 119.6846 119.8036 124.6107 109.2045 126.1848 106.7122 108.0695 108.0718 112.7731 112.7736 108.2381 130.5781 112.0658 117.3561 130.6407 116.0094 113.3499 130.1304 114.0975 115.7721 109.5874 111.0336 111.0346 108.311 108.3108 108.4791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 7 7 12 12 11 11 11 15 15 8 8 9 9 10 10 8 8 10 10 8 8 9 9 1 1 11 11 1 1 9 9 3 3 6 6 2 2 2 18 18 18 19 19 19 10 10 20 20 13 13 21 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 8 8 11 11 12 12 12 8 8 15 15 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 9 11 5 6 4 7 16 18 19 1 6 14 22 1 5 1 5 7 17 7 17 3 13 3 13 6 17 6 17 2 4 2 4 14 20 14 20 23 24 25 23 24 25 23 24 25 15 21 15 21 5 22 5 0.0169 179.9955 179.9549 -0.0256 -0.034 180.0232 179.9688 -58.4921 58.4279 179.9807 -0.0464 -0.0164 -180.0339 0.0248 -179.9491 180.0278 0.0538 -0.0143 179.987 -180.0172 -0.0158 180.3083 0.014 0.3118 -179.9826 -0.0016 -180.0029 -179.9757 0.0229 179.9416 -0.0001 -0.0855 179.9728 179.6493 -0.3213 -0.0588 179.9707 179.9983 -60.3906 60.3869 61.4907 -178.8983 -58.1207 -61.4909 58.1201 178.8977 0.0309 -179.974 -179.9998 -0.0047 0.0277 -179.9546 -179.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,12,14,13,15,9,6,10,7,8,11,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:25OOO1O1N2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s1;s1s5s6;s6s7;s3s6;s2s4s7;s2;s10;s13;s5s14;s12;s9;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594589 0.000000 4.624502 5.588344 0.000000 2.853628 2.263730 6.646427 0.000000 2.311917 5.799946 4.524277 5.111546 0.000000 2.297455 4.244997 2.342315 4.643804 2.586982 0.000000 1.416448 2.302882 4.240740 2.424076 3.501886 2.256383 0.000000 1.390305 4.520092 3.654874 4.202562 1.390103 1.396044 2.224490 0.000000 2.301246 2.871060 2.930104 3.726077 3.653390 1.438362 1.374062 2.268171 0.000000 3.717235 5.430500 1.216795 6.078063 3.320804 1.458302 3.664177 2.573929 2.568671 0.000000 2.430282 1.375404 5.547724 1.207011 4.730336 3.716442 1.469166 3.587863 2.619053 5.093636 0.000000 4.842982 1.475035 7.009175 2.690879 7.123221 5.715484 3.683001 5.904513 4.345632 6.901253 2.421402 0.000000 4.440288 6.771085 2.334789 7.108491 3.177830 2.552238 4.785455 3.077480 3.907354 1.495308 6.253757 8.245783 0.000000 4.390533 7.298616 3.615287 7.222308 2.518259 3.111667 5.109295 3.019830 4.549957 2.584298 6.549665 8.749481 1.339369 0.000000 3.543222 6.883322 4.460252 6.380176 1.300003 3.110484 4.587412 2.363631 4.434316 3.265866 5.914116 8.263271 2.540059 1.464976 0.000000 5.939271 2.344838 7.159277 4.148102 8.121532 6.332203 4.620337 6.807529 4.895249 7.306242 3.638810 1.511933 8.748506 9.441407 9.159439 0.000000 3.350327 2.806388 2.814679 4.267126 4.680472 2.244851 2.210196 3.311879 1.081405 2.916523 3.069239 4.199165 4.391626 5.255253 5.351100 4.409696 0.000000 5.016591 2.091970 7.530902 2.644530 7.298894 6.104668 4.004905 6.157798 4.805398 7.343792 2.672644 1.103678 8.630506 9.051131 8.475917 2.202570 4.770507 0.000000 5.015958 2.091958 7.527085 2.644672 7.297143 6.104750 4.004658 6.157459 4.805363 7.344003 2.672620 1.103684 8.635959 9.056438 8.476636 2.202555 4.770510 1.809014 0.000000 5.504376 7.575148 2.457927 8.102057 4.264394 3.472817 5.729029 4.161124 4.710381 2.145078 7.185217 9.045942 1.105521 2.103185 3.500904 9.413659 5.004659 9.468276 9.476967 0.000000 5.434911 8.401832 4.420805 8.281531 3.394130 4.205129 6.207263 4.086227 5.642889 3.531406 7.641116 9.852429 2.093180 1.103356 2.145961 10.537114 6.311888 10.144018 10.152352 2.376204 0.000000 4.333220 7.817561 5.525478 7.084417 2.028652 4.207851 5.515261 3.327165 5.494399 4.349176 6.757606 9.151562 3.453270 2.177818 1.112631 10.126976 6.440085 9.311425 9.310390 4.276878 2.352552 0.000000 6.906287 3.332722 8.243434 4.841589 9.132650 7.416879 5.634139 7.842811 5.982037 8.403240 4.531850 2.165178 9.844183 10.522822 10.202489 1.097001 5.505256 2.586254 2.586083 10.509643 11.620547 11.149399 0.000000 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AuxInfo=1/0/N:16,12,14,13,15,9,6,10,7,8,11,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:25OOO1O1N2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s1;s1s5s6;s6s7;s3s6;s2s4s7;s2;s10;s13;s5s14;s12;s9;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634699 0.000000 4.678103 5.566251 0.000000 2.860258 2.346027 6.687926 0.000000 2.329710 5.846501 4.597722 5.135061 0.000000 2.308372 4.265869 2.392774 4.671208 2.585926 0.000000 1.402649 2.342283 4.277561 2.434719 3.505768 2.271510 0.000000 1.417906 4.592285 3.739191 4.245169 1.352547 1.426250 2.261539 0.000000 2.298405 2.889805 2.936911 3.755567 3.646544 1.431603 1.392190 2.299395 0.000000 3.748937 5.447657 1.277772 6.120869 3.339776 1.475773 3.694993 2.612128 2.573348 0.000000 2.453783 1.396713 5.555425 1.251764 4.768589 3.732609 1.476169 3.645097 2.625045 5.117967 0.000000 4.894200 1.498010 7.007299 2.771176 7.187211 5.757900 3.731928 5.991855 4.387779 6.941932 2.448624 0.000000 4.476246 6.785885 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7.595941 2.526231 8.147244 4.286957 3.489351 5.760779 4.184101 4.717812 2.148285 7.215721 9.090001 1.098485 2.127814 3.514844 9.546667 5.021119 9.525024 9.525446 0.000000 5.466452 8.434968 4.492055 8.319791 3.412132 4.207689 6.226389 4.078766 5.638532 3.530350 7.678564 9.907920 2.112684 1.098427 2.138825 10.672793 6.316892 10.210768 10.210209 2.372666 0.000000 4.366245 7.876043 5.609936 7.123509 2.043539 4.214958 5.533842 3.305236 5.497313 4.365472 6.811376 9.229889 3.490182 2.167259 1.098397 10.275637 6.452223 9.393217 9.391520 4.290841 2.363806 0.000000 6.991330 3.396499 8.340830 4.899872 9.239832 7.541233 5.738309 7.986940 6.113955 8.538989 4.578369 2.161593 9.966032 10.656877 10.346852 1.105132 5.630087 2.549812 2.549819 10.651021 11.747514 11.272107 0.000000 6.186913 2.680289 6.925017 4.682541 8.289058 6.355961 4.847329 6.985363 4.946573 7.218949 4.002184 2.178476 8.664917 9.454406 9.291113 1.103177 4.330193 3.115644 2.549734 9.282188 10.525308 10.271188 1.790075 0.000000 6.187807 2.680272 6.925625 4.683269 8.290313 6.356069 4.847736 6.986139 4.946359 7.218649 4.002482 2.178488 8.664838 9.454947 9.292241 1.103177 4.329223 2.549746 3.115655 9.281751 10.525850 10.272741 1.790074 1.790384 0.000000 1.1911735 0.2659555 0.2180195 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 34293 LenC2= 5742 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.87D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.896938504857 -778.251629310679 0.645309194178 -778.851334489798 -0.599705179119 -777.279191507151 1.572142982647 -779.157892299818 -1.878700792667 -779.169066949844 -0.011174650025 -779.197210305100 -0.028143355256 -779.198743772539 -0.001533467439 -779.199040435677 -0.000296663138 -779.199113294850 -0.000072859173 -779.199145594815 -0.000032299964 -779.199153058958 -0.000007464144 -779.199154781682 -0.000001722723 -779.199208291211 -0.000053509529 -779.199208386779 -0.000000095568 -779.199208374742 0.000000012036 -779.199208424272 -0.000000049530 -779.199208432375 -0.000000008103 -779.199208432548 -0.000000000173 -779.199208432589 -0.000000000041 -779.199208432574 0.000000000015 -779.199208433 21 7.764672177383e+02 -3.856872398140e+03 1.283382817704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15671355e-01 -5.43991965e-01 2.73063563e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009508642 -0.008678689 -0.000054863 0.004899193 -0.018753687 -0.000007072 -0.020807636 -0.080370569 -0.000973046 -0.016580467 0.068275817 0.000043684 -0.036658428 -0.005304547 -0.000079781 -0.011868047 -0.003983547 0.000067007 -0.004636195 0.019545051 0.000029615 0.030868704 0.031698718 -0.000110732 0.007657544 -0.006855024 -0.000057159 0.028972455 0.065534963 0.000805787 0.017895475 -0.051268588 -0.000037183 0.001464850 -0.002048231 -0.000003585 -0.013259609 -0.039929148 0.000415600 0.018451049 0.040089622 0.000034165 0.033469256 -0.000026945 0.000110308 -0.006917732 -0.006812969 -0.000000592 -0.002935263 -0.002683667 -0.000000990 -0.003769556 0.001202425 -0.001035883 -0.003765444 0.001200218 0.001049031 -0.001894915 0.003377222 -0.000176094 -0.003022004 -0.000585250 -0.000188271 -0.004446900 -0.005932212 0.000156939 -0.005419610 0.000778173 0.000007877 0.000900253 0.000767829 -0.003729174 0.000911669 0.000763035 0.003734412 0.080370569 0.019859043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.214294586413 -779.214318931869 -0.000024345456 -779.214318214954 0.000000716915 -779.214319111741 -0.000000896787 -779.214319170516 -0.000000058776 -779.214319195221 -0.000000024705 -779.214319196766 -0.000000001545 -779.214319196898 -0.000000000132 -779.214319196928 -0.000000000030 -779.214319196943 -0.000000000015 -779.214319197 10 7.757204406538e+02 -3.834691930637e+03 1.272777471536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.861085 -18.819512 -18.775882 -18.757807 -14.045512 -10.050599 -10.030095 -10.008001 -10.004393 -9.985094 -9.967910 -9.959275 -9.959117 -9.955373 -9.945744 -9.903813 -1.058605 -1.019998 -0.952479 -0.945348 -0.901971 -0.781177 -0.758576 -0.740679 -0.709753 -0.660387 -0.630270 -0.606067 -0.572840 -0.551339 -0.537013 -0.511566 -0.482438 -0.465524 -0.454463 -0.445722 -0.439749 -0.422261 -0.406845 -0.399861 -0.393379 -0.374794 -0.371953 -0.368478 -0.363434 -0.359000 -0.356801 -0.350393 -0.329352 -0.316861 -0.292670 -0.277664 -0.268273 -0.247305 -0.243689 -0.233369 -0.216572 -0.149175 -0.106213 -0.088998 0.013172 0.024777 0.032242 0.059404 0.062966 0.075328 0.079106 0.100495 0.111811 0.115092 0.122805 0.133549 0.143546 0.149446 0.154725 0.163771 0.171580 0.180614 0.180632 0.189486 0.203182 0.214738 0.216253 0.228018 0.238197 0.244862 0.254935 0.262727 0.262819 0.270819 0.278136 0.278329 0.289354 0.294484 0.295933 0.302125 0.316788 0.328859 0.333293 0.338644 0.348939 0.360586 0.371845 0.372924 0.393152 0.401818 0.411633 0.431180 0.434904 0.453793 0.461122 0.466390 0.482440 0.485389 0.498077 0.512365 0.526333 0.560959 0.597520 0.624260 0.638511 0.641069 0.661289 0.663540 0.689649 0.702119 0.738407 0.758596 0.771694 0.772838 0.781777 0.809339 0.821238 0.828200 0.840567 0.855570 0.863981 0.892708 0.918531 0.932021 0.946078 0.966302 0.983410 1.003791 1.021024 1.042967 1.055815 1.062974 1.071116 1.085670 1.107310 1.144522 1.184260 1.236989 1.255245 1.317370 1.378755 1.454063 1.656366 1.679403 1.713383 1.771037 22.240209 22.385294 22.470413 22.478271 22.526404 22.554220 22.558395 22.600730 22.615956 22.670576 22.717362 31.500795 41.486465 41.509421 41.532060 41.550360 29.114714 29.115779 29.116995 29.117449 22.044509 15.955846 15.954705 15.955517 15.954228 15.955755 15.959741 15.954770 15.952283 15.954303 15.952938 15.956512 2.445464 2.501205 2.579823 2.811798 2.015541 1.822874 1.693517 1.765655 1.632564 1.677717 1.811254 1.702938 1.680853 1.535663 1.721222 1.695662 1.527443 1.476481 1.286307 1.639452 1.230203 1.831026 1.920195 1.596192 1.294910 1.482393 1.515667 1.791923 2.000743 1.301017 1.409331 2.292358 1.242935 2.051465 1.496830 1.716088 2.197583 2.042531 2.345884 1.659857 2.401611 1.717473 1.949314 1.934342 2.263396 1.917249 2.543254 1.845952 2.060218 1.684463 1.287328 1.230524 1.853829 1.657505 1.742352 1.523371 1.813912 1.558273 1.142097 1.594349 1.533724 1.638567 1.179513 1.680650 1.731930 1.205393 1.199667 2.334478 1.098808 2.188225 1.616879 1.643390 1.436849 1.225915 1.188616 1.572205 1.657171 1.961083 1.310917 1.856259 2.238329 1.276012 1.378116 2.151948 1.976470 1.951093 2.270798 1.423532 2.499069 1.867175 1.461312 3.000317 2.674527 1.500614 2.232473 2.375133 1.505152 2.961109 2.267848 2.243696 2.482852 2.395223 2.727245 3.254310 2.314334 2.049323 2.207770 2.648249 2.101350 2.158633 2.508290 2.683811 2.674752 2.395860 2.559983 2.519203 2.526299 2.702361 2.730511 2.965746 2.642122 2.791443 2.649693 3.007282 2.887564 2.793037 2.860288 2.767529 2.910964 2.909288 2.456132 2.717405 2.647380 2.692087 2.821750 2.887940 2.764393 3.087587 2.681750 2.849383 3.096112 3.765341 5.066285 5.193487 5.351719 5.459238 57.412680 57.414360 57.409110 57.405348 57.400315 57.393604 57.400167 57.388205 57.386435 57.386918 57.387770 80.068603 105.847255 105.844543 105.841128 105.842878 7.757204406538D+02 PT962.100S 2018-03-21T16:48:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C H H H H H H H H H -0.176486 -0.261393 -0.193460 -0.187105 0.087589 0.182869 0.174710 -0.037381 -0.404902 0.101261 0.170476 -0.219614 -0.212316 -0.128549 -0.375389 -0.681061 0.316696 0.232851 0.232879 0.245839 0.216572 0.232036 0.215702 0.234123 0.234052 0.00000 -10.05060 -10.03009 -10.00800 -10.00439 -9.98509 -9.96791 -9.95927 -9.95912 -9.95537 -9.94574 -9.90381 -1.05860 -1.02000 -0.95248 -0.94535 -0.90197 -0.78118 -0.75858 -0.74068 -0.70975 -0.66039 -0.63027 -0.60607 -0.57284 -0.55134 -0.53701 -0.51157 -0.48244 -0.46552 -0.45446 -0.44572 -0.43975 -0.42226 -0.40684 -0.39986 -0.39338 -0.37479 -0.37195 -0.36848 -0.36343 -0.35900 -0.35680 -0.35039 -0.32935 -0.31686 -0.29267 -0.27766 -0.26827 -0.24730 -0.24369 -0.23337 -0.21657 -0.14917 -0.10621 -0.08900 0.01317 0.02478 0.03224 0.05940 0.06297 0.07533 0.07911 0.10049 0.11181 0.11509 0.12281 0.13355 0.14355 0.14945 0.15472 0.16377 0.17158 0.18061 0.18063 0.18949 0.20318 0.21474 0.21625 0.22802 0.23820 0.24486 0.25494 0.26273 0.26282 0.27082 0.27814 0.27833 0.28935 0.29448 0.29593 0.30212 0.31679 0.32886 0.33329 0.33864 0.34894 0.36059 0.37184 0.37292 0.39315 0.40182 0.41163 0.43118 0.43490 0.45379 0.46112 0.46639 0.48244 0.48539 0.49808 0.51237 0.52633 0.56096 0.59752 0.62426 0.63851 0.64107 0.66129 0.66354 0.68965 0.70212 0.73841 0.75860 0.77169 0.77284 0.78178 0.80934 0.82124 0.82820 0.84057 0.85557 0.86398 0.89271 0.91853 0.93202 0.94608 0.96630 0.98341 1.00379 1.02102 1.04297 1.05581 1.06297 1.07112 1.08567 1.10731 1.14452 1.18426 1.23699 1.25524 1.31737 1.37875 1.45406 1.65637 1.67940 1.71338 1.77104 22.24021 22.38529 22.47041 22.47827 22.52640 22.55422 22.55840 22.60073 22.61596 22.67058 22.71736 31.50079 41.48647 41.50942 41.53206 41.55036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86109 -18.81951 -18.77588 -18.75781 -14.04551 -10.05060 -10.03009 -10.00800 -10.00439 -9.98509 -9.96791 -9.95927 -9.95912 -9.95537 -9.94574 -9.90381 -1.05860 -1.02000 -0.95248 -0.94535 -0.90197 -0.78118 -0.75858 -0.74068 -0.70975 -0.66039 -0.63027 -0.60607 -0.57284 -0.55134 -0.53701 -0.51157 -0.48244 -0.46552 -0.45446 -0.44572 -0.43975 -0.42226 -0.40684 -0.39986 -0.39338 -0.37479 -0.37195 -0.36848 -0.36343 -0.35900 -0.35680 -0.35039 -0.32935 -0.31686 -0.29267 -0.27766 -0.26827 -0.24730 -0.24369 -0.23337 -0.21657 -0.14917 -0.10621 -0.08900 0.01317 0.02478 0.03224 0.05940 0.06297 0.07533 0.07911 0.10049 0.11181 0.11509 0.12281 0.13355 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13246 0.85912 0.96613 0.90127 0.99842 1.19502 1.20851 0.16130 0.32560 0.43497 1.13242 0.85926 0.95236 0.89992 1.00672 1.14684 1.25654 0.20659 0.34090 0.46847 1.13256 0.85913 0.97669 0.86958 1.33040 1.05267 0.97390 0.45465 0.22556 0.36245 1.13256 0.85911 0.98040 0.86018 1.27681 1.07999 1.00834 0.40197 0.24275 0.37138 1.15966 0.83037 0.88667 0.72119 0.95223 1.17006 0.83290 -0.14566 0.23908 0.27067 1.17434 0.81385 0.75647 0.43449 0.92373 0.89438 0.79693 -0.12518 -0.10677 0.25594 1.17442 0.81392 0.77399 0.38621 0.86202 0.82958 0.84612 -0.07536 -0.02432 0.21747 1.17437 0.81395 0.77484 0.33440 0.79072 0.89879 0.84251 0.00879 0.20660 0.19220 1.17435 0.81400 0.75420 0.58368 0.90348 0.96204 0.76061 0.09347 0.14496 0.20580 1.17453 0.81381 0.78387 0.37120 0.91903 0.86523 0.72132 -0.00302 0.07019 0.17459 1.17454 0.81389 0.79838 0.23322 0.88716 0.82804 0.75904 0.07579 0.08596 0.16792 1.17445 0.81421 0.75195 0.60089 0.65052 0.94054 0.98085 0.02431 0.08172 0.19783 1.17450 0.81391 0.76680 0.55738 0.91998 0.95024 0.70166 0.07113 0.03473 0.22337 1.17444 0.81403 0.76000 0.52938 0.95007 0.91203 0.73425 0.11377 -0.10300 0.23998 1.17444 0.81412 0.77058 0.51875 0.88850 0.94990 0.73208 0.11741 0.18841 0.20438 1.17421 0.81437 0.72604 0.68371 0.91549 0.86904 0.93827 0.19157 0.12847 0.22929 0.50259 0.18176 0.51250 0.25292 0.51249 0.25289 0.50833 0.24109 0.51197 0.27093 0.51438 0.24354 0.50684 0.27740 0.50840 0.25846 0.50840 0.25847 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C H H H H H H H H H -0.182779 -0.270017 -0.237588 -0.213494 0.082832 0.181829 0.195951 -0.037160 -0.396572 0.109261 0.176069 -0.217270 -0.213702 -0.124959 -0.358563 -0.670462 0.315651 0.234580 0.234614 0.250581 0.217093 0.242078 0.215759 0.233143 0.233124 0.00000 3.77425144e-01 -4.39788695e-01 4.30016404e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9593 -1.1178 0.0109 1.4731 -54.6926 -112.6532 -91.2774 12.6510 0.0205 0.0210 31.5151 -26.4454 -5.0697 12.6510 0.0205 0.0210 32.4415 15.1043 -1.0228 7.0997 -12.0214 -0.1505 -1.9664 4.0813 -0.3442 -0.0452 -3877.3784 -1279.9020 -102.4408 94.3423 -0.9787 63.6275 1.2735 -1.8370 0.9986 -1046.5056 -869.8254 -196.9341 0.1703 -0.6910 -19.0812 0 -779.2143192 7.132E-9 1.375E-4 23.4307146,-19.6615303,-3.7691844,9.4057381,0.0152267,0.0156469 C01 [X(C11H9N1O4)] 0.3774251 -0.4397887 0.0043002 @ -0.000128861 0.000038362 -0.000064245 0.000060744 -0.000083671 0.000035730 0.000090786 0.000207959 0.000258404 0.000030730 0.000099131 0.000044033 0.000049393 0.000000013 0.000008779 -0.000032384 0.000230422 0.000181548 0.000172348 -0.000010121 0.000062770 0.000252945 -0.000187669 0.000060689 -0.000059560 -0.000009002 -0.000006682 -0.000208256 -0.000471287 -0.000644547 -0.000218663 0.000016255 -0.000120069 0.000044006 0.000004483 0.000002431 0.000152194 0.000238242 0.000208158 0.000182883 -0.000139136 0.000029177 -0.000187121 0.000193587 -0.000023764 -0.000097131 -0.000036432 0.000000413 -0.000019396 -0.000010564 -0.000002826 -0.000021918 0.000011446 -0.000009663 -0.000018290 0.000011692 0.000008721 -0.000051842 -0.000059538 -0.000023038 -0.000032376 0.000025632 -0.000028462 0.000031129 -0.000055150 0.000022258 -0.000017951 -0.000008022 -0.000000126 0.000013448 -0.000003179 -0.000022160 0.000013146 -0.000003454 0.000022469 210.1219999999999 AuxInfo=1/0/N:16,12,14,13,15,9,6,10,7,8,11,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:25OOO1O1N2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s1;s1s5s6;s6s7;s3s6;s2s4s7;s2;s10;s13;s5s14;s12;s9;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278789 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,12,14,13,15,9,6,10,7,8,11,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:25OOO1O1N2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s1;s1s5s6;s6s7;s3s6;s2s4s7;s2;s10;s13;s5s14;s12;s9;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2017.inp" -scrdir="/scratch/" chk=000278789-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 000278789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000644 0.000135 0.007647 0.001968 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.229693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.9796835274 178 420 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,12,14,13,15,9,6,10,7,8,11,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:25OOO1O1N2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s1;s1s5s6;s6s7;s3s6;s2s4s7;s2;s10;s13;s5s14;s12;s9;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634698 0.000000 4.678103 5.566251 0.000000 2.860257 2.346027 6.687926 0.000000 2.329711 5.846501 4.597722 5.135060 0.000000 2.308372 4.265869 2.392775 4.671208 2.585925 0.000000 1.402648 2.342283 4.277561 2.434719 3.505768 2.271510 0.000000 1.417906 4.592284 3.739191 4.245168 1.352548 1.426249 2.261539 0.000000 2.298405 2.889805 2.936911 3.755566 3.646544 1.431604 1.392190 2.299395 0.000000 3.748937 5.447657 1.277773 6.120869 3.339776 1.475773 3.694993 2.612128 2.573348 0.000000 2.453782 1.396713 5.555425 1.251763 4.768588 3.732608 1.476169 3.645096 2.625044 5.117967 0.000000 4.894200 1.498010 7.007299 2.771176 7.187211 5.757901 3.731928 5.991855 4.387778 6.941933 2.448625 0.000000 4.476246 6.785886 2.385856 7.148483 3.212435 2.556452 4.807710 3.099965 3.898750 1.479091 6.279665 8.283545 0.000000 4.418295 7.337456 3.709412 7.258320 2.524063 3.122597 5.131193 3.013302 4.554158 2.603184 6.587596 8.809536 1.386182 0.000000 3.594567 6.954699 4.553233 6.437363 1.332179 3.134140 4.626012 2.364668 4.454526 3.293305 5.981728 8.354559 2.577979 1.450795 0.000000 6.058713 2.424652 7.239087 4.259324 8.256831 6.465123 4.752171 6.976089 5.034580 7.437594 3.719879 1.523827 8.869673 9.585744 9.325368 0.000000 3.347367 2.783506 2.800938 4.285098 4.682423 2.249664 2.221105 3.351258 1.086582 2.926929 3.047915 4.206887 4.386801 5.272239 5.380003 4.525573 0.000000 5.064925 2.119463 7.540628 2.708674 7.363812 6.150194 4.048135 6.243332 4.848531 7.391631 2.696574 1.105068 8.679693 9.118660 8.571281 2.201560 4.782754 0.000000 5.063837 2.119492 7.540066 2.707431 7.362402 6.150082 4.047652 6.242466 4.848749 7.391922 2.696141 1.105066 8.679769 9.118099 8.570059 2.201565 4.783630 1.790732 0.000000 5.540324 7.595942 2.526231 8.147244 4.286956 3.489351 5.760779 4.184101 4.717812 2.148285 7.215720 9.090002 1.098485 2.127814 3.514844 9.546668 5.021120 9.525024 9.525447 0.000000 5.466452 8.434968 4.492055 8.319791 3.412131 4.207688 6.226388 4.078766 5.638532 3.530349 7.678563 9.907920 2.112683 1.098426 2.138824 10.672793 6.316892 10.210768 10.210208 2.372666 0.000000 4.366245 7.876042 5.609935 7.123508 2.043538 4.214957 5.533842 3.305236 5.497313 4.365471 6.811375 9.229889 3.490182 2.167259 1.098397 10.275637 6.452223 9.393217 9.391520 4.290840 2.363805 0.000000 6.991330 3.396499 8.340831 4.899873 9.239833 7.541233 5.738310 7.986940 6.113955 8.538990 4.578370 2.161594 9.966032 10.656877 10.346852 1.105132 5.630087 2.549812 2.549820 10.651021 11.747514 11.272107 0.000000 6.186912 2.680289 6.925017 4.682541 8.289058 6.355961 4.847329 6.985363 4.946572 7.218949 4.002184 2.178476 8.664917 9.454406 9.291113 1.103177 4.330193 3.115644 2.549734 9.282188 10.525308 10.271187 1.790075 0.000000 6.187807 2.680272 6.925625 4.683270 8.290314 6.356070 4.847736 6.986139 4.946359 7.218649 4.002483 2.178489 8.664839 9.454947 9.292241 1.103177 4.329223 2.549746 3.115655 9.281751 10.525849 10.272741 1.790074 1.790384 0.000000 C11H9NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,12,14,13,15,9,6,10,7,8,11,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:25OOO1O1N2C3C3C3C3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;;s1;s1s5s6;s6s7;s3s6;s2s4s7;s2;s10;s13;s5s14;s12;s9;s12;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1911735 0.2659555 0.2180195 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= 6555 NPrTT= 34293 LenC2= 5742 LenP2D= 19245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.87D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -778.903467836958 -778.877836355303 0.025631481655 -778.812425318058 0.065411037245 -776.995017881052 1.817407437006 -776.995066566549 -0.000048685497 -776.567461788220 0.427604778328 -777.149071296756 -0.581609508535 -769.121688541985 8.027382754771 -778.536057548468 -9.414369006483 -778.903425702698 -0.367368154230 -779.165388949122 -0.261963246424 -779.171090180067 -0.005701230945 -779.208197223085 -0.037107043018 -779.213435076356 -0.005237853271 -779.214112983293 -0.000677906936 -779.214294398668 -0.000181415376 -779.214308041771 -0.000013643103 -779.214317709490 -0.000009667719 -779.214318552290 -0.000000842800 -779.214318703771 -0.000000151480 -779.214318745754 -0.000000041983 -779.214318751947 -0.000000006193 -779.214318752351 -0.000000000403 -779.214318752394 -0.000000000043 -779.214318752 24 7.757204716194e+02 -3.834691957927e+03 1.272777484028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 9.70D+02 2.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 3.13D+02 3.65D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 1.75D+00 1.82D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 2.20D-03 5.31D-03. 64 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 7.13D-07 7.46D-05. 16 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 6.70D-11 8.62D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 7.89D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.937 2.320 154.192 0.006 -0.021 63.864 510.355 25.605 433.555 0.005 0.002 97.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103.500S 2018-03-21T16:53:39.000+01:00 -18.86108 -18.81951 -18.77588 -18.75781 -14.04551 -10.05060 -10.03009 -10.00800 -10.00439 -9.98509 -9.96791 -9.95927 -9.95912 -9.95537 -9.94574 -9.90381 -1.05860 -1.02000 -0.95248 -0.94535 -0.90197 -0.78118 -0.75858 -0.74068 -0.70975 -0.66039 -0.63027 -0.60607 -0.57284 -0.55134 -0.53701 -0.51157 -0.48244 -0.46552 -0.45446 -0.44572 -0.43975 -0.42226 -0.40684 -0.39986 -0.39338 -0.37479 -0.37195 -0.36848 -0.36343 -0.35900 -0.35680 -0.35039 -0.32935 -0.31686 -0.29267 -0.27766 -0.26827 -0.24730 -0.24369 -0.23337 -0.21657 -0.14917 -0.10621 -0.08900 0.01317 0.02478 0.03224 0.05941 0.06297 0.07533 0.07911 0.10049 0.11181 0.11509 0.12281 0.13355 0.14355 0.14945 0.15472 0.16377 0.17158 0.18061 0.18063 0.18949 0.20318 0.21474 0.21625 0.22802 0.23819 0.24486 0.25494 0.26272 0.26282 0.27082 0.27814 0.27834 0.28935 0.29449 0.29594 0.30214 0.31679 0.32885 0.33329 0.33864 0.34894 0.36058 0.37184 0.37292 0.39315 0.40182 0.41163 0.43118 0.43490 0.45379 0.46112 0.46639 0.48244 0.48539 0.49808 0.51237 0.52633 0.56097 0.59752 0.62426 0.63851 0.64107 0.66128 0.66354 0.68964 0.70211 0.73841 0.75860 0.77170 0.77284 0.78178 0.80934 0.82124 0.82820 0.84057 0.85557 0.86398 0.89271 0.91853 0.93202 0.94608 0.96630 0.98342 1.00379 1.02102 1.04297 1.05581 1.06298 1.07112 1.08567 1.10731 1.14453 1.18426 1.23699 1.25524 1.31737 1.37875 1.45407 1.65637 1.67940 1.71338 1.77103 22.24021 22.38529 22.47041 22.47827 22.52641 22.55422 22.55840 22.60073 22.61596 22.67058 22.71736 31.50079 41.48647 41.50942 41.53206 41.55036 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C H H H H H H H H H -0.182777 -0.270011 -0.237587 -0.213491 0.082843 0.181858 0.195977 -0.037168 -0.396571 0.109234 0.176048 -0.217284 -0.213686 -0.124963 -0.358576 -0.670455 0.315644 0.234584 0.234618 0.250574 0.217090 0.242076 0.215756 0.233142 0.233123 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.182777 -0.270011 -0.237587 -0.213491 0.082843 0.181858 0.195977 -0.037168 -0.080927 0.109234 0.176048 0.251919 0.036888 0.092127 -0.116500 0.011567 0.00000 3.70576957e-01 4.45602395e-01 -3.16384748e-03 2.57936814e+02 2.31993723e+00 1.54191994e+02 6.13370647e-03 -2.13463247e-02 6.38636857e+01 -5.8671 -5.3939 -3.7663 -0.0006 0.0004 0.0008 31.5053 58.0794 66.4144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3134 58.0501 66.3964 68.1096 88.4275 141.5066 173.8756 183.6725 238.2120 257.6402 266.6698 287.9439 356.1928 365.5219 398.6406 441.3722 469.7951 495.9224 559.7312 576.7247 623.0252 684.9352 700.3125 711.3984 723.2730 774.1892 799.7488 821.5085 834.2757 839.3983 905.8421 921.6522 944.8933 975.7615 1006.3152 1017.4398 1019.6282 1061.8909 1102.5555 1113.5793 1135.0071 1161.2278 1246.1865 1250.1660 1260.6841 1271.1453 1357.5595 1388.8299 1400.9154 1403.1246 1453.4121 1462.9261 1472.9080 1478.0158 1485.7073 1503.4079 1528.5041 1553.1035 1601.5191 1638.0079 2998.6706 3011.6374 3071.2004 3095.1887 3102.9383 3110.7175 3119.7382 3140.1528 3253.1791 4.0062 3.3928 5.1676 4.6808 3.7470 3.4132 4.8059 5.5956 1.4523 8.5473 3.7178 6.5984 3.8383 4.9272 9.4285 8.5872 7.3037 3.8511 5.5774 6.0802 9.7737 2.8344 6.9854 3.5520 8.3197 7.0843 1.1027 4.4309 1.9296 5.6265 1.4736 8.2525 1.4508 3.2933 5.2689 1.3237 2.2923 3.1696 3.9551 2.2455 1.4643 1.9979 3.4682 1.1321 7.0295 1.5133 1.3995 1.5612 2.0351 1.2750 4.0407 1.0399 1.1122 3.2579 1.1191 8.1543 9.6845 8.2472 6.3015 11.8516 1.0360 1.0581 1.1069 1.0985 1.0856 1.1026 1.0897 1.0945 1.0993 0.0023 0.0067 0.0134 0.0128 0.0173 0.0403 0.0856 0.1112 0.0486 0.3343 0.1558 0.3223 0.2869 0.3879 0.8828 0.9856 0.9497 0.5580 1.0295 1.1915 2.2352 0.7835 2.0185 1.0591 2.5643 2.5017 0.4155 1.7618 0.7913 2.3357 0.7124 4.1302 0.7632 1.8474 3.1437 0.8074 1.4041 2.1058 2.8327 1.6406 1.1114 1.5873 3.1733 1.0425 6.5824 1.4406 1.5196 1.7742 2.3533 1.4789 5.0290 1.3113 1.4217 4.1932 1.4554 10.8590 13.3310 11.7209 9.5226 18.7353 5.4885 5.6544 6.1515 6.2006 6.1585 6.2864 6.2489 6.3586 6.8546 2.2528 5.0249 0.9696 1.7072 1.9789 7.0097 1.4160 5.0992 0.0177 0.9044 2.4229 6.3250 13.7412 1.0035 0.5193 5.6765 3.8445 0.0601 2.5789 1.0717 0.0849 9.3592 3.6441 0.6264 10.7060 9.3927 2.8571 3.1716 58.1213 1.7047 15.4731 18.3375 0.0008 5.2993 0.4141 0.4011 47.6208 217.4006 138.6725 1.7643 6.0687 237.1596 19.5299 0.0327 271.8111 17.4657 4.5438 3.9203 7.0404 23.1359 1.4009 12.9089 6.5338 0.8970 17.5407 36.6403 105.4811 138.9534 2.1333 251.9816 19.4353 17.8965 7.5756 28.2064 3.4030 40.1022 17.4259 19.5133 7.7220 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.18 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 -0.31 0.00 0.00 0.16 0.03 -0.19 0.11 -0.03 0.18 0.11 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 -0.23 0.00 0.00 -0.32 -0.03 0.19 -0.43 0.03 -0.19 -0.43 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 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