Gaussian 09 GINC-KIMIK2021 CBGUSER 000255724 EM64L-G09RevD.01 13-Feb-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 148.07909999999998 0 1 AuxInfo=1/0/N:8,11,7,9,10,5,6,3,4,2,1/E:(6,7)/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:21OO1N2N2NNC3CC3C3CHHHHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8111.inp" -scrdir="/scratch/" chk=000255724.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 11 11 11 9 11 9 4 7 10 10 18 19 10 20 21 8 9 12 13 14 15 16 17 1.3745 1.4535 1.2054 1.3732 1.2984 1.3387 1.4234 1.02 1.0145 1.414 1.0191 1.012 1.4894 1.5129 1.1036 1.1004 1.1 1.0944 1.0943 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 10 10 18 10 10 20 3 3 8 7 7 7 12 12 13 1 1 2 4 4 5 1 1 1 15 15 16 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 7 10 18 19 19 20 21 21 8 9 9 12 13 14 13 14 14 2 7 7 5 6 6 15 16 17 16 17 17 116.5906 118.5602 116.1816 114.2419 115.6754 111.2995 115.4365 117.7226 112.4574 131.5355 114.4331 114.0211 111.2994 111.3501 111.5615 107.0931 107.2278 108.0899 122.7335 108.5364 128.6752 116.6117 128.2633 115.0604 109.9287 109.2709 102.4635 110.7882 112.1072 111.9505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 7 4 4 3 3 18 18 19 19 20 20 21 21 3 3 3 9 9 9 3 3 8 8 1 1 1 1 1 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 11 11 11 4 7 7 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 2 7 15 16 17 10 8 9 5 6 4 6 4 6 4 5 4 5 12 13 14 12 13 14 1 2 1 2 -1.7253 -179.2449 56.2812 -65.5009 175.629 171.2583 -1.2786 179.9855 166.9217 -16.169 5.4302 -171.8912 136.6149 -40.7065 17.3866 -165.6638 154.0886 -28.9618 2.0621 121.4761 -117.6644 -179.1979 -59.784 61.0755 -93.8384 88.8344 87.1976 -90.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3450 LenP2D= 11829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00322 0.00905 0.01012 0.01237 0.01431 0.01464 0.01868 0.02045 0.02122 0.03239 0.04171 0.05284 0.05801 0.07417 0.07456 0.10117 0.10603 0.14428 0.15594 0.15770 0.16003 0.16007 0.16024 0.16050 0.16085 0.16421 0.16702 0.23995 0.24400 0.24565 0.25288 0.25802 0.26104 0.26435 0.27676 0.32280 0.33506 0.33610 0.33708 0.33779 0.34189 0.34253 0.34317 0.35448 0.38886 0.43722 0.44204 0.44508 0.44798 0.45515 0.47195 0.47807 0.53096 0.66300 0.77919 0.99344 RFO step: Lambda=-9.23051827D-07. 1 2 3 0.00251805 0.00000922 0.00000000 0.00001644 0.00001438 0.00001438 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.67008 2.79268 2.37441 2.64302 2.50362 2.57203 2.60045 1.92284 1.91820 2.58698 1.94322 1.91773 2.85708 2.81998 2.08058 2.08805 2.08751 2.08569 2.08579 2.07794 2.00447 2.04735 1.90042 2.03639 2.14914 2.09765 1.97335 2.17419 2.13564 2.19324 1.98882 2.10112 1.91039 1.93204 1.93197 1.91475 1.91640 1.85774 2.12767 1.92053 2.23499 2.03500 2.14761 2.10057 1.92850 1.92863 1.83028 1.89793 1.93954 1.93876 0.00072 -3.14118 1.03902 -1.06233 3.13037 -3.14034 -0.00004 -3.13996 -3.14116 -0.00009 -0.00152 3.14058 -3.14126 0.00084 -0.00321 3.13785 -3.14037 0.00069 -0.00835 2.10438 -2.12309 3.13147 -1.03898 1.01674 3.13840 -0.00353 -0.00162 3.13963 0.00004 -0.00008 -0.00010 -0.00007 0.00005 0.00050 0.00005 -0.00010 -0.00012 -0.00004 -0.00011 -0.00009 0.00005 -0.00026 0.00001 -0.00002 0.00002 -0.00005 -0.00005 -0.00002 0.00003 0.00011 0.00030 -0.00004 -0.00005 0.00009 0.00008 0.00002 -0.00011 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00009 0.00004 0.00005 -0.00006 0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00004 -0.00007 0.00005 0.00006 0.00002 0.00000 0.00000 -0.00002 0.00008 0.00009 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00018 0.00009 -0.00009 0.00027 -0.00017 0.00028 0.00013 -0.00013 -0.00013 0.00004 -0.00007 -0.00015 0.00009 0.00004 0.00009 -0.00007 0.00003 -0.00008 -0.00006 -0.00001 0.00017 0.00004 0.00078 -0.00001 0.00012 -0.00001 0.00018 0.00008 -0.00010 0.00010 -0.00013 0.00004 0.00010 0.00005 -0.00001 -0.00003 -0.00012 0.00001 -0.00007 0.00018 -0.00011 -0.00015 0.00002 0.00012 0.00004 -0.00017 0.00000 0.00001 0.00011 0.00000 0.00011 -0.00006 -0.00185 -0.00178 -0.00169 -0.00130 -0.00030 -0.00141 -0.00113 -0.00081 0.00059 0.00028 -0.00516 -0.00547 0.00164 0.00197 -0.00435 -0.00401 -0.00049 -0.00043 -0.00039 0.00069 0.00075 0.00079 0.00108 0.00089 0.00003 -0.00016 0.00019 -0.00027 0.00002 -0.00050 0.00021 0.00034 -0.00016 -0.00005 -0.00010 -0.00020 -0.00020 -0.00002 0.00001 -0.00070 -0.00008 0.00001 0.00002 -0.00007 -0.00003 -0.00004 -0.00012 0.00029 -0.00051 -0.00028 -0.00029 0.00057 0.00029 0.00023 -0.00050 -0.00010 -0.00002 0.00012 -0.00013 0.00004 -0.00014 0.00006 0.00017 0.00000 -0.00018 -0.00010 0.00028 -0.00003 -0.00005 0.00009 0.00007 -0.00008 -0.00018 -0.00005 0.00011 0.00012 -0.00046 0.00025 -0.00006 0.00001 0.00001 -0.00227 0.00004 -0.00001 -0.00021 0.00012 0.00062 0.00029 -0.00182 -0.00215 0.00186 0.00221 -0.00212 -0.00178 -0.00002 -0.00001 -0.00007 0.00003 0.00004 -0.00002 -0.00065 0.00011 -0.00069 0.00007 0.00001 -0.00019 -0.00007 -0.00023 0.00005 0.00062 -0.00002 -0.00018 -0.00023 -0.00016 -0.00027 -0.00017 0.00010 -0.00066 0.00001 -0.00006 0.00005 -0.00014 -0.00009 -0.00005 0.00006 0.00033 0.00027 -0.00033 -0.00021 0.00052 0.00041 0.00024 -0.00066 0.00000 -0.00015 0.00016 -0.00003 0.00010 -0.00015 0.00003 0.00005 0.00001 -0.00025 0.00008 0.00016 -0.00018 -0.00003 0.00021 0.00011 -0.00025 -0.00017 -0.00004 0.00022 0.00011 -0.00034 0.00019 -0.00191 -0.00178 -0.00168 -0.00357 -0.00026 -0.00142 -0.00134 -0.00069 0.00121 0.00057 -0.00698 -0.00762 0.00350 0.00418 -0.00647 -0.00579 -0.00051 -0.00043 -0.00046 0.00072 0.00079 0.00077 0.00043 0.00100 -0.00066 -0.00009 2.67009 2.79249 2.37435 2.64280 2.50366 2.57265 2.60042 1.92266 1.91797 2.58682 1.94295 1.91756 2.85718 2.81932 2.08059 2.08798 2.08756 2.08555 2.08570 2.07789 2.00452 2.04768 1.90069 2.03607 2.14892 2.09818 1.97376 2.17443 2.13499 2.19324 1.98866 2.10128 1.91036 1.93214 1.93182 1.91478 1.91645 1.85775 2.12742 1.92061 2.23515 2.03482 2.14759 2.10078 1.92862 1.92838 1.83010 1.89790 1.93977 1.93887 0.00038 -3.14100 1.03712 -1.06411 3.12869 3.13928 -0.00030 -3.14138 3.14068 -0.00078 -0.00031 3.14115 3.13494 -0.00678 0.00030 -3.14116 3.13635 -0.00510 -0.00886 2.10394 -2.12355 3.13219 -1.03819 1.01750 3.13883 -0.00253 -0.00228 3.13955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000088 0.009326 0.002518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.139718e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 11 11 11 9 11 9 4 7 10 10 18 19 10 20 21 8 9 12 13 14 15 16 17 1.4129 1.4778 1.2565 1.3986 1.3249 1.3611 1.3761 1.0175 1.0151 1.369 1.0283 1.0148 1.5119 1.4923 1.101 1.1049 1.1047 1.1037 1.1038 1.0996 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 4 3 10 10 18 10 10 20 3 3 8 7 7 7 12 12 13 1 1 2 4 4 5 1 1 1 15 15 16 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 7 10 18 19 19 20 21 21 8 9 9 12 13 14 13 14 14 2 7 7 5 6 6 15 16 17 16 17 17 114.8474 117.3046 108.8863 116.6768 123.1365 120.1866 113.0644 124.5719 122.3632 125.6636 113.9508 120.3856 109.4572 110.698 110.6939 109.7072 109.8016 106.4406 121.9064 110.0382 128.0553 116.5972 123.0493 120.3536 110.4951 110.5023 104.8671 108.7437 111.1277 111.0825 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 11 11 9 9 9 7 4 4 3 3 18 18 19 19 20 20 21 21 3 3 3 9 9 9 3 3 8 1 1 1 1 1 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 11 11 11 4 7 7 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 2 7 15 16 17 10 8 9 5 6 4 6 4 6 4 5 4 5 12 13 14 12 13 14 1 2 1 0.0415 -179.9766 59.5317 -60.8672 179.3572 180.0719 -0.0022 -179.9065 180.0247 -0.0052 -0.0869 179.9421 180.0191 0.0481 -0.1836 -180.2146 180.0702 0.0393 -0.4785 120.572 -121.644 179.4202 -59.5294 58.2546 179.8171 -0.2024 -0.0928 -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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:8,11,7,9,10,5,6,3,4,2,1/E:(6,7)/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:21OO1N2N2NNC3CC3C3CHHHHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265813 0.000000 3.080052 3.177385 0.000000 4.293551 4.459863 1.373162 0.000000 6.487763 6.699721 3.586143 2.350556 0.000000 5.628051 5.429945 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0.13565 -0.08647 -0.03874 0.41235 0.41915 -0.29046 -0.20566 0.19650 -0.35202 0.81683 0.08569 0.27818 -0.23827 -0.24761 -0.27536 -0.36866 0.23202 0.89708 1.32881 -0.41922 0.16812 0.00033 -0.27833 0.01368 0.16382 -0.05417 0.08255 0.29936 -0.72675 -1.49944 1.32579 0.47958 0.14314 0.57558 -0.06823 -0.17439 0.07325 0.15407 -0.00301 0.30856 -0.31918 -0.38124 0.26457 0.04338 0.01959 -0.01630 -0.00210 0.00166 -0.00534 -0.00048 -0.04110 0.02609 0.01046 -0.03560 0.00251 0.00228 0.00001 0.00001 0.00008 0.00002 -0.00008 -0.00005 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 0.00013 -0.00020 0.03199 0.06288 0.10386 0.04543 0.02881 -0.01245 -0.05815 -0.05019 -0.05694 0.20809 -0.10637 0.04693 -0.03855 0.08897 0.03638 -0.00184 0.01123 0.00452 0.00609 -0.01399 -0.00944 0.04308 -0.00274 -0.03784 -0.00153 -0.02670 0.00038 0.03693 0.01432 0.03585 -0.00640 -0.05642 -0.05106 -0.00357 0.11377 0.00159 -0.07787 -0.01666 -0.04727 0.00357 -0.00110 -0.00805 0.00327 -0.01127 -0.00347 0.01001 0.00162 -0.04784 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-0.97749 -0.15045 -0.87711 0.23773 -0.09176 -0.23016 -0.08557 -0.39927 -0.09400 0.21327 -0.31069 0.19236 0.25958 -0.02361 -0.25445 -0.08139 -0.57994 -0.02084 0.32523 0.78809 0.45254 -0.26648 0.16463 0.11795 0.01916 0.18430 0.10424 0.00119 0.22875 0.19800 0.08964 -0.43286 -0.22136 -0.34356 -0.14290 0.60683 -0.34487 0.15016 -0.23363 0.05937 0.51390 -0.48220 -1.00825 -0.80935 0.35079 -0.28261 -0.41473 0.15477 0.23324 -0.01331 -0.62671 1.14663 0.22607 -1.25481 -0.74893 -0.37455 0.00725 -0.00272 -0.17885 0.04596 0.03994 -0.01904 0.08025 0.14826 0.44305 -0.41342 -0.26221 -0.03767 0.04480 0.03637 -0.03488 -0.00063 0.00003 -0.00623 0.00172 -0.03805 0.01141 -0.00763 -0.00843 0.00486 0.00219 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13238 0.85929 0.95425 0.86603 1.06284 1.20302 1.16952 0.24128 0.41104 0.34251 1.13246 0.85921 0.97604 0.83208 1.21320 1.06674 1.12935 0.36307 0.37165 0.25071 1.15977 0.83028 0.89260 0.74906 0.88340 1.15753 0.86980 -0.06224 0.29480 0.29055 1.15973 0.83036 0.88453 0.74692 0.84703 1.07539 0.99957 -0.03825 0.29886 0.33996 1.15924 0.83117 0.83606 0.75579 0.94353 1.07003 1.09309 0.16655 0.35725 0.38537 1.15919 0.83125 0.83253 0.73980 1.01875 0.96406 1.13867 0.24293 0.20819 0.45920 1.17435 0.81410 0.77168 0.33337 0.87393 0.89956 0.79938 0.00300 0.06596 0.18413 1.17415 0.81433 0.72555 0.70355 0.95607 0.87014 0.92849 0.26091 0.14990 0.21336 1.17457 0.81382 0.81072 0.25684 0.88648 0.76227 0.82677 0.10927 0.15076 0.07708 1.17454 0.81454 0.79324 0.20546 0.87318 0.82653 0.78660 0.03351 0.14048 0.16153 1.17433 0.81434 0.75437 0.65797 0.74135 0.92327 0.98599 0.08360 0.16743 0.19881 0.50391 0.22174 0.50654 0.24731 0.50671 0.24755 0.51364 0.24802 0.51406 0.24627 0.51533 0.25237 0.49202 0.19018 0.50129 0.20373 0.48722 0.17391 0.49948 0.19417 2.4259 -0.8993 -1.1134 2.8166 -39.9607 -54.7300 -72.9124 -1.6948 7.0536 -1.3544 15.9070 1.1377 -17.0447 -1.6948 7.0536 -1.3544 55.2827 -11.1786 0.1049 10.4205 -13.2890 -12.1674 -1.9944 5.9364 5.7101 -10.7974 -1861.8314 -429.0587 -247.1202 85.8802 89.9583 -5.1704 8.9380 20.6822 23.9758 -412.0329 -511.2571 -116.2908 -8.4774 2.9434 29.1942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 AuxInfo=1/0/N:8,11,7,9,10,5,6,3,4,2,1/E:(6,7)/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:21OO1N2N2NNC3CC3C3CHHHHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334916 0.000000 3.572649 2.813354 0.000000 4.707043 4.211791 1.398628 0.000000 7.017668 6.206988 3.525087 2.328781 0.000000 5.994457 4.513215 2.566395 2.399759 2.381525 0.000000 2.380805 2.473304 1.324858 2.326245 4.641257 3.888571 0.000000 2.741258 3.801431 2.525226 2.847951 5.072189 4.974590 1.511904 0.000000 1.412946 1.256485 2.363746 3.662045 5.887180 4.637350 1.492272 2.606750 0.000000 5.807818 4.842430 2.245219 1.361058 1.376098 1.368971 3.473301 4.198378 4.598996 0.000000 1.477822 2.711942 4.793930 6.042077 8.309004 7.019218 3.741941 4.216345 2.436229 7.034174 0.000000 3.829181 4.610842 2.651365 2.389767 4.354521 4.747721 2.146396 1.100998 3.513197 3.727089 5.306709 0.000000 2.704709 4.109276 3.242477 3.614010 5.783797 5.677448 2.165101 1.104946 2.904660 4.933694 4.084211 1.803766 0.000000 2.685844 4.102956 3.247711 3.624414 5.797160 5.686950 2.164836 1.104665 2.895733 4.945114 4.064980 1.804581 1.769774 0.000000 2.131732 2.682689 5.000415 6.296184 8.490723 7.046005 4.093468 4.740160 2.722159 7.185999 1.103702 5.792731 4.830346 4.474229 0.000000 2.131861 2.700396 5.011838 6.305975 8.502722 7.062219 4.099768 4.738989 2.732124 7.198847 1.103752 5.795701 4.482932 4.809640 1.794251 0.000000 2.055955 3.781873 5.611254 6.761987 9.073429 7.958741 4.436036 4.574235 3.322402 7.853453 1.099597 5.672213 4.295321 4.268173 1.817187 1.816737 0.000000 7.109061 6.626299 3.830156 2.461610 1.017524 3.277876 4.744111 4.862196 6.122341 2.046038 8.483254 3.983093 5.542103 5.556467 8.737429 8.746907 9.151511 0.000000 7.903328 6.899599 4.352921 3.275032 1.015065 2.643602 5.545371 6.066901 6.708737 2.109766 9.143903 5.368869 6.771957 6.785668 9.277201 9.290534 9.953985 1.761927 0.000000 5.215684 3.545766 2.099457 2.521626 3.261794 1.028309 3.332927 4.624083 3.818313 2.008606 6.130618 4.628354 5.290101 5.296012 6.118790 6.136855 7.112006 4.050530 3.648285 0.000000 6.955748 5.329010 3.577925 3.335691 2.663552 1.014821 4.897424 5.983555 5.576919 2.116739 7.917442 5.714463 6.678499 6.688354 7.893282 7.910900 8.887312 3.666857 2.524207 1.790104 0.000000 2.8636186 0.4791061 0.4125820 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= 126 126 127 127 127 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3441 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -565.005111104037 -564.974592632664 0.030518471373 -565.155977687836 -0.181385055173 -565.043326788598 0.112650899238 -565.221469704979 -0.178142916380 -565.242198288263 -0.020728583284 -565.243163755087 -0.000965466824 -565.243372521533 -0.000208766446 -565.243382533021 -0.000010011488 -565.243385841719 -0.000003308698 -565.243361849698 0.000023992020 -565.243361797271 0.000000052427 -565.243361943111 -0.000000145840 -565.243361958648 -0.000000015536 -565.243361970015 -0.000000011367 -565.243361970367 -0.000000000352 -565.243361970417 -0.000000000050 -565.243361970414 0.000000000003 -565.243361970 18 5.631374748587e+02 -2.528228031532e+03 7.972796913411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.54423020e-01 -3.53809502e-01 -4.38041539e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008001698 0.003066558 -0.017881683 -0.025360814 -0.007775920 0.066709794 -0.003761888 -0.027145683 0.010967207 0.025696215 0.012160499 -0.010402752 -0.013696639 -0.000405663 0.012746940 -0.008990581 0.011899787 -0.014733009 -0.014627339 -0.001647386 0.006568308 0.014249871 0.014559912 -0.005901504 0.032265775 0.009876942 -0.050590813 0.008570143 -0.000326438 0.000812965 -0.003551511 -0.001591538 -0.006755750 0.001178851 -0.002049309 0.000618425 -0.004549881 -0.000835036 -0.001522766 -0.003469922 0.000703496 0.003467762 -0.006031683 0.000654541 0.003124942 -0.003445464 -0.005382591 0.002836149 -0.006265463 -0.003228082 -0.000790069 -0.006964277 0.000813899 -0.005341783 0.007941803 -0.007390268 0.004175300 -0.007709986 0.006485238 0.004526070 0.010521092 -0.002442959 -0.002633735 0.066709794 0.014543667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -565.269454390458 -565.269673880364 -0.000219489906 -565.269673569941 0.000000310423 -565.269674484920 -0.000000914979 -565.269675570198 -0.000001085278 -565.269734621075 -0.000059050877 -565.269734733341 -0.000000112266 -565.269734706436 0.000000026904 -565.269734738777 -0.000000032341 -565.269734740456 -0.000000001679 -565.269734740512 -0.000000000056 -565.269734740530 -0.000000000019 -565.269734740529 0.000000000001 -565.269734741 13 5.627701949465e+02 -2.530312914727e+03 7.988012695654e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.787468 -18.735963 -14.033278 -14.021094 -14.015005 -13.992961 -10.017578 -10.005012 -9.936105 -9.930239 -9.873122 -0.984094 -0.930369 -0.905554 -0.868136 -0.816956 -0.746973 -0.661519 -0.626326 -0.585883 -0.547538 -0.523521 -0.504619 -0.465460 -0.440745 -0.414938 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22.046213 22.045929 22.047228 15.960430 15.957068 15.958588 15.955549 15.955611 2.474356 1.920785 2.801467 2.030355 2.029873 1.934856 1.689794 1.583619 1.697977 1.620207 1.498355 1.577458 1.763556 1.596103 1.698879 1.242683 1.649068 1.225618 2.167855 1.392780 1.085361 1.389862 1.378778 1.990253 1.549555 2.018697 1.723790 2.307664 2.438989 1.751026 1.948881 2.062207 2.198181 1.332569 2.076932 2.005261 1.532646 1.329029 1.190012 1.369115 1.358326 1.277956 2.384568 1.863889 1.068076 1.741916 1.412325 1.215251 2.299946 1.161110 1.461268 1.356922 1.795594 1.278940 1.130253 1.261505 1.801686 1.606894 1.823672 1.366666 1.741597 2.104688 2.626283 2.365178 1.489862 2.330339 2.754086 2.066702 2.227284 2.842655 3.050651 1.989614 2.063572 2.785903 2.190802 2.853663 2.040352 2.126991 2.358355 2.645456 2.662512 2.517646 2.460279 2.633473 2.682547 2.749026 3.045417 3.112289 2.643392 3.086030 2.955411 2.904581 2.868189 2.510970 2.725561 2.822425 2.552559 2.692341 2.538389 2.685285 2.717160 3.232373 3.120830 3.711616 3.794131 3.986467 5.077563 5.400343 57.410910 57.407956 57.390927 57.398520 57.381534 80.074305 80.073864 80.091271 80.046567 105.848919 105.841316 5.627701949465D+02 PT1296.600S 2018-02-13T03:15:10.000+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 O O N N N N C C C C C H H H H H H H H H H -0.242168 -0.194518 -0.065547 -0.144103 -0.598087 -0.594576 0.080543 -0.796444 0.131423 0.190381 -0.501457 0.274347 0.246151 0.245741 0.238340 0.239672 0.232301 0.317802 0.294983 0.338869 0.306349 0.00000 -13.99296 -10.01758 -10.00501 -9.93610 -9.93024 -9.87312 -0.98409 -0.93037 -0.90555 -0.86814 -0.81696 -0.74697 -0.66152 -0.62633 -0.58588 -0.54754 -0.52352 -0.50462 -0.46546 -0.44075 -0.41494 -0.40801 -0.39725 -0.38490 -0.37868 -0.36336 -0.36127 -0.32799 -0.32602 -0.29433 -0.28971 -0.28125 -0.24000 -0.23667 -0.20590 -0.17871 -0.17642 -0.07459 0.01453 0.03529 0.04623 0.05951 0.07419 0.09528 0.10770 0.12835 0.13722 0.15916 0.16401 0.17067 0.18362 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127 128 129 130 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 -18.78747 -18.73596 -14.03328 -14.02109 -14.01500 -13.99296 -10.01758 -10.00501 -9.93610 -9.93024 -9.87312 -0.98409 -0.93037 -0.90555 -0.86814 -0.81696 -0.74697 -0.66152 -0.62633 -0.58588 -0.54754 -0.52352 -0.50462 -0.46546 -0.44075 -0.41494 -0.40801 -0.39725 -0.38490 -0.37868 -0.36336 -0.36127 -0.32799 -0.32602 -0.29433 -0.28971 -0.28125 -0.24000 -0.23667 -0.20590 -0.17871 -0.17642 -0.07459 0.01453 0.03529 0.04623 0.05951 0.07419 0.09528 0.10770 0.12835 0.13722 0.15916 0.16401 0.17067 0.18362 0.19218 0.20521 0.20993 0.21868 0.23803 0.23887 0.25472 0.27496 0.27828 0.28667 0.29683 0.29908 0.30501 0.33879 0.34090 0.34684 0.37765 0.40786 0.42816 0.42968 0.43353 0.44908 0.45463 0.47321 0.49018 0.50420 0.50993 0.51900 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-0.623935 0.043491 -0.751288 0.183628 0.284051 -0.502996 0.261979 0.237536 0.237871 0.238122 0.237713 0.226668 0.341307 0.317315 0.386909 0.307204 0.00000 1.73494998e+00 2.34514792e-02 9.63440529e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4098 0.0596 0.2449 4.4170 -26.5602 -64.6972 -66.3948 -6.1379 3.9386 -1.2502 25.9906 -12.1465 -13.8440 -6.1379 3.9386 -1.2502 88.8812 19.4130 19.9510 23.1671 -16.2656 16.8594 -10.2383 5.0931 8.4602 -14.4368 -1626.7155 -456.6620 -140.2566 -29.8509 -12.1214 -54.3464 59.3024 -72.5202 67.5585 -451.3734 -481.7247 -98.0292 -11.9424 -3.4945 -6.1223 0 -565.2697347 6.731E-9 1.283E-4 19.3233413,-9.030629,-10.2927123,-4.5633748,2.9282849,-0.9295003 C01 [X(C5H10N4O2)] 1.73495 0.0234515 0.0963441 @ -0.000133884 -0.000062587 0.000026176 -0.000056314 0.000107068 -0.000002477 0.000019193 0.000160524 -0.000017040 -0.000406493 0.000028602 -0.000148236 0.000249641 0.000117272 -0.000088237 -0.000040591 0.000121170 0.000067418 -0.000320960 -0.000103099 0.000169690 0.000022961 0.000035836 -0.000073531 0.000370804 -0.000001319 -0.000116597 0.000411740 -0.000291856 0.000189775 -0.000001793 0.000010859 0.000022926 0.000005772 0.000005054 -0.000008179 0.000011238 0.000000851 0.000019603 -0.000009532 -0.000002761 0.000015985 0.000005511 0.000007225 -0.000053956 0.000029643 0.000033987 0.000036048 0.000030642 0.000009267 -0.000000908 -0.000072695 -0.000090443 0.000037352 -0.000141372 0.000000029 0.000003096 0.000141864 -0.000085490 -0.000061167 -0.000115374 -0.000000188 -0.000017742 148.07909999999998 AuxInfo=1/0/N:8,11,7,9,10,5,6,3,4,2,1/E:(6,7)/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:21OO1N2N2NNC3CC3C3CHHHHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000255724 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07909999999998 0 1 AuxInfo=1/0/N:8,11,7,9,10,5,6,3,4,2,1/E:(6,7)/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:21OO1N2N2NNC3CC3C3CHHHHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8894.inp" -scrdir="/scratch/" chk=000255724-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000429 0.000127 0.027291 0.007330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.959963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 603.4716836489 130 304 130 42 42 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 21 21 21 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 0 148.07909999999998 AuxInfo=1/0/N:8,11,7,9,10,5,6,3,4,2,1/E:(6,7)/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:21OO1N2N2NNC3CC3C3CHHHHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334916 0.000000 3.572649 2.813354 0.000000 4.707042 4.211790 1.398628 0.000000 7.017669 6.206989 3.525087 2.328781 0.000000 5.994457 4.513216 2.566396 2.399759 2.381526 0.000000 2.380805 2.473305 1.324858 2.326244 4.641258 3.888572 0.000000 2.741258 3.801431 2.525226 2.847951 5.072189 4.974590 1.511903 0.000000 1.412946 1.256486 2.363747 3.662045 5.887181 4.637350 1.492272 2.606750 0.000000 5.807818 4.842430 2.245218 1.361059 1.376098 1.368971 3.473301 4.198378 4.598996 0.000000 1.477822 2.711942 4.793930 6.042077 8.309005 7.019219 3.741941 4.216346 2.436229 7.034174 0.000000 3.829181 4.610842 2.651365 2.389768 4.354522 4.747722 2.146396 1.100997 3.513197 3.727089 5.306709 0.000000 2.704709 4.109276 3.242477 3.614010 5.783797 5.677448 2.165100 1.104945 2.904659 4.933694 4.084211 1.803765 0.000000 2.685844 4.102957 3.247711 3.624414 5.797160 5.686951 2.164837 1.104665 2.895733 4.945114 4.064980 1.804581 1.769774 0.000000 2.131732 2.682689 5.000415 6.296184 8.490724 7.046005 4.093469 4.740161 2.722159 7.186000 1.103702 5.792731 4.830346 4.474230 0.000000 2.131861 2.700396 5.011838 6.305975 8.502722 7.062219 4.099768 4.738989 2.732123 7.198846 1.103753 5.795701 4.482932 4.809640 1.794251 0.000000 2.055955 3.781874 5.611255 6.761987 9.073430 7.958741 4.436036 4.574235 3.322402 7.853453 1.099597 5.672213 4.295321 4.268174 1.817187 1.816738 0.000000 7.109061 6.626300 3.830156 2.461611 1.017524 3.277877 4.744112 4.862196 6.122341 2.046038 8.483255 3.983093 5.542103 5.556467 8.737429 8.746907 9.151512 0.000000 7.903328 6.899599 4.352920 3.275032 1.015065 2.643602 5.545370 6.066900 6.708737 2.109766 9.143903 5.368869 6.771956 6.785668 9.277201 9.290533 9.953984 1.761927 0.000000 5.215684 3.545766 2.099457 2.521626 3.261794 1.028309 3.332927 4.624083 3.818314 2.008606 6.130618 4.628354 5.290101 5.296012 6.118790 6.136855 7.112006 4.050530 3.648285 0.000000 6.955748 5.329010 3.577924 3.335690 2.663552 1.014820 4.897424 5.983555 5.576919 2.116739 7.917443 5.714463 6.678498 6.688353 7.893281 7.910899 8.887312 3.666857 2.524207 1.790104 0.000000 C5H10N4O2 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 0 148.07909999999998 AuxInfo=1/0/N:8,11,7,9,10,5,6,3,4,2,1/E:(6,7)/CRV:3.3,4.3,5.3,8.2,9.2,10.1/rA:21OO1N2N2NNC3CC3C3CHHHHHHHHHH/rB:;;s3;;;s3;s7;s1s2s7;s4s5s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8636182 0.4791061 0.4125819 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= 3741 NPrTT= 19176 LenC2= 3441 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -565.031671790793 -565.102575561999 -0.070903771206 -565.131398124605 -0.028822562606 -564.807874194121 0.323523930484 -565.247752375215 -0.439878181095 -565.267336966710 -0.019584591495 -565.269679188103 -0.002342221393 -565.269759340168 -0.000080152065 -565.269764312205 -0.000004972037 -565.269769533692 -0.000005221487 -565.269730188223 0.000039345468 -565.269730093224 0.000000094999 -565.269730262659 -0.000000169435 -565.269730280674 -0.000000018015 -565.269730294810 -0.000000014135 -565.269730295184 -0.000000000375 -565.269730295252 -0.000000000068 -565.269730295267 -0.000000000015 -565.269730295271 -0.000000000004 -565.269730295 19 5.627702145759e+02 -2.530312941288e+03 7.988013127676e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387174. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 6.38D+02 2.31D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 1.78D+02 4.22D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 7.46D-01 1.46D-01. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 3.21D-04 2.56D-03. 44 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 2.12D-08 1.91D-05. 8 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 1.73D-12 1.78D-07. 1 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 2.32D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.962 7.877 91.822 0.075 0.002 49.151 368.790 21.359 178.406 0.249 -0.046 73.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.800S 2018-02-13T03:17:40.000+01:00 -18.78748 -18.73596 -14.03328 -14.02109 -14.01499 -13.99295 -10.01757 -10.00501 -9.93611 -9.93024 -9.87312 -0.98410 -0.93037 -0.90556 -0.86813 -0.81695 -0.74697 -0.66152 -0.62632 -0.58588 -0.54754 -0.52352 -0.50462 -0.46546 -0.44074 -0.41494 -0.40802 -0.39725 -0.38490 -0.37868 -0.36336 -0.36127 -0.32798 -0.32602 -0.29433 -0.28971 -0.28125 -0.24000 -0.23667 -0.20590 -0.17871 -0.17641 -0.07459 0.01453 0.03529 0.04624 0.05951 0.07419 0.09528 0.10770 0.12836 0.13723 0.15915 0.16401 0.17066 0.18361 0.19218 0.20521 0.20992 0.21869 0.23802 0.23889 0.25472 0.27496 0.27827 0.28667 0.29684 0.29909 0.30502 0.33880 0.34092 0.34683 0.37766 0.40787 0.42813 0.42968 0.43352 0.44908 0.45464 0.47320 0.49017 0.50421 0.50993 0.51899 0.55798 0.60426 0.61755 0.64046 0.65658 0.69275 0.71179 0.73137 0.74230 0.77158 0.78291 0.83209 0.83576 0.87197 0.89060 0.90599 0.92466 0.94440 0.97159 1.00873 1.05337 1.05628 1.08039 1.09505 1.10114 1.13317 1.17279 1.21312 1.27497 1.34601 1.39151 1.41778 1.50550 1.67979 1.74223 22.35596 22.35832 22.52046 22.61286 22.65993 31.41504 31.46419 31.50796 31.55910 41.52385 41.56762 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 O O N N N N C C C C C H H H H H H H H H H -0.280504 -0.251382 -0.097128 -0.176900 -0.619700 -0.623896 0.043379 -0.751261 0.183703 0.284064 -0.502977 0.261977 0.237544 0.237879 0.238115 0.237708 0.226666 0.341313 0.317320 0.386894 0.307184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N N C C C C C -0.280504 -0.251382 -0.097128 -0.176900 0.038934 0.070182 0.043379 -0.013862 0.183703 0.284064 0.199513 0.00000 -1.73766493e+00 1.16477080e-02 -3.46712007e-03 1.91962412e+02 7.87729487e+00 9.18218505e+01 7.50189011e-02 2.19697185e-03 4.91511695e+01 -9.1877 0.0006 0.0007 0.0008 5.2582 9.1637 45.2274 69.1559 86.7399 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 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 45.2256 69.1551 86.7313 90.9098 95.1038 118.8740 154.0649 192.4692 212.1533 283.3494 306.6694 331.5730 331.7835 431.5871 455.3048 476.9113 494.2276 531.7977 598.3484 670.8397 688.0771 705.6755 782.7552 785.2705 921.6594 956.5391 989.3162 1021.3375 1033.8798 1046.9315 1090.3407 1112.9552 1137.3894 1151.2816 1278.5830 1380.6830 1419.9338 1449.0568 1449.2300 1464.9854 1465.4711 1478.5643 1514.4873 1572.4872 1583.5851 1627.3475 1628.8290 2993.0208 2996.8955 3072.1991 3094.9799 3117.8983 3139.1938 3427.7895 3558.7990 3671.7763 3712.9866 5.0804 4.1809 1.0408 4.4445 1.1018 3.9425 3.2017 1.2536 3.5688 4.2382 3.9440 3.9677 3.7928 1.2428 2.5664 5.8983 4.2639 1.1495 4.7524 4.8782 4.3053 7.1358 1.2106 4.8934 5.5821 6.1414 2.0873 1.5674 1.5259 1.9948 4.2827 1.2663 2.2942 2.4451 4.7824 1.2275 1.1936 1.1352 1.0786 1.0740 1.0487 2.0710 2.1329 3.0786 2.2597 6.1248 1.8104 1.0361 1.0297 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