Gaussian 09 GINC-KIMIK2074 CBGUSER 000255663 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s2;s3;s7s9;s8s10;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20079.inp" -scrdir="/scratch/" chk=000255663.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 000255663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 12 6 4 9 13 5 10 14 6 7 6 8 11 15 12 16 11 17 12 18 19 20 1.2119 1.4058 1.3906 1.0035 1.4058 1.3906 1.0035 1.478 1.4021 1.478 1.4021 1.4185 1.0745 1.4185 1.0745 1.401 1.0753 1.401 1.0753 1.072 1.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 5 5 10 2 2 6 3 3 6 1 1 4 4 4 11 5 5 12 2 2 11 3 3 12 7 7 9 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 13 13 10 14 14 6 7 7 6 8 8 4 5 5 11 15 15 12 16 16 11 17 17 12 18 18 9 19 19 10 20 20 108.6706 124.6316 126.478 108.6696 124.6313 126.4781 123.9641 107.7224 128.2965 123.9616 107.7239 128.2977 121.9189 121.9193 116.1618 107.6667 125.7072 126.6261 107.6658 125.7084 126.6258 108.1483 122.7508 129.1009 108.1482 122.75 129.1017 107.781 125.9937 126.2244 107.7814 125.9923 126.2254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 4 4 13 13 10 10 14 14 5 5 14 14 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 15 15 5 5 16 16 2 2 17 17 3 3 18 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 6 7 6 7 11 17 11 17 6 8 6 8 12 18 12 18 1 5 1 5 11 15 11 15 1 4 1 4 12 16 12 16 9 19 9 19 10 20 10 20 7 19 7 19 8 20 8 20 -178.2376 0.3708 -3.3326 175.2758 -0.9126 178.9958 -175.6985 4.2099 -178.2369 0.376 -3.3458 175.2672 -0.9172 178.9948 -175.689 4.223 144.9816 -35.0188 -33.3293 146.6702 0.3071 -179.6387 178.8364 -1.1094 144.9478 -35.0518 -33.3686 146.6318 0.3034 -179.6422 178.8375 -1.1082 -0.8643 179.48 179.0808 -0.5748 -0.8635 179.4801 179.0815 -0.5749 1.0953 -179.2501 -178.8055 0.8492 1.0976 -179.247 -178.8071 0.8483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3708 LenP2D= 13212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00503 0.01057 0.01365 0.01556 0.01710 0.01776 0.01866 0.01872 0.01915 0.01952 0.01954 0.01961 0.02003 0.02016 0.02711 0.03928 0.04810 0.15096 0.15579 0.15638 0.15982 0.15997 0.16000 0.16001 0.16066 0.20680 0.22012 0.22513 0.23176 0.24765 0.24978 0.25046 0.27750 0.33921 0.34819 0.36565 0.36634 0.36669 0.36781 0.36980 0.37446 0.39007 0.39414 0.40517 0.41071 0.44002 0.44870 0.45283 0.45469 0.46380 0.46506 0.47082 0.47553 0.73609 RFO step: Lambda=-1.14023634D-06. 1 2 3 0.00210084 0.00000543 0.00000000 0.00000236 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.41298 2.66953 2.62625 1.92778 2.66957 2.62625 1.92779 2.79389 2.66293 2.79386 2.66293 2.70262 2.05649 2.70263 2.05649 2.65870 2.05699 2.65870 2.05699 2.05708 2.05708 1.91417 2.16359 2.18859 1.91420 2.16364 2.18859 2.16637 1.86419 2.25208 2.16638 1.86418 2.25208 2.10828 2.10822 2.06666 1.88604 2.16584 2.23126 1.88604 2.16584 2.23127 1.88321 2.12402 2.27585 1.88319 2.12403 2.27586 1.87686 2.21504 2.19128 1.87688 2.21503 2.19127 -3.09402 0.01501 -0.13955 2.96949 -0.02305 3.10454 -2.97421 0.15337 -3.09445 0.01436 -0.13959 2.96923 -0.02261 3.10495 -2.97418 0.15337 2.71613 -0.43186 -0.38534 2.74986 -0.00123 3.13176 3.10566 -0.04453 2.70907 -0.42613 -0.39212 2.75586 -0.00063 3.13197 3.10603 -0.04456 -0.01264 3.12854 3.13797 -0.00404 -0.01299 3.12818 3.13804 -0.00397 0.02179 -3.11940 -3.10416 0.03784 0.02174 -3.11944 -3.10417 0.03784 0.00013 -0.00004 -0.00001 0.00006 -0.00008 0.00000 0.00006 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00006 -0.00006 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00006 -0.00002 -0.00004 0.00000 -0.00013 0.00016 -0.00011 0.00017 0.00005 0.00001 0.00004 -0.00001 0.00018 -0.00010 0.00017 -0.00011 0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00006 0.00003 0.00002 -0.00001 0.00007 0.00003 0.00002 -0.00001 0.00006 0.00003 0.00001 -0.00020 0.00001 0.00001 -0.00020 -0.00038 0.00005 -0.00035 0.00006 -0.00031 -0.00016 -0.00032 -0.00016 0.00002 -0.00017 0.00002 -0.00017 -0.00018 -0.00018 -0.00027 0.00019 0.00015 -0.00029 0.00016 0.00014 -0.00025 0.00009 0.00016 -0.00026 0.00010 0.00017 -0.00004 0.00001 0.00004 0.00005 0.00001 -0.00007 0.00006 0.00002 -0.00009 0.00019 0.00000 -0.00018 0.00021 -0.00001 -0.00019 -0.00009 0.00000 0.00009 -0.00011 0.00001 0.00010 0.00041 0.00017 0.00077 0.00053 -0.00091 -0.00023 -0.00128 -0.00060 0.00073 0.00074 0.00074 0.00075 -0.00130 -0.00060 -0.00131 -0.00061 -0.00347 0.00206 -0.00317 0.00237 0.00063 -0.00018 0.00036 -0.00045 0.00249 -0.00305 0.00248 -0.00305 0.00010 -0.00038 0.00010 -0.00038 -0.00118 -0.00065 -0.00033 0.00020 -0.00088 -0.00034 -0.00038 0.00016 0.00128 0.00076 0.00052 -0.00001 0.00134 0.00080 0.00055 0.00001 -0.00010 -0.00006 -0.00001 0.00028 -0.00007 -0.00001 0.00028 0.00043 -0.00007 0.00044 -0.00007 0.00041 0.00020 0.00041 0.00020 -0.00002 0.00022 -0.00002 0.00022 0.00023 0.00023 0.00030 -0.00024 -0.00018 0.00029 -0.00025 -0.00018 0.00034 -0.00006 -0.00027 0.00033 -0.00006 -0.00026 0.00005 0.00007 -0.00010 -0.00010 -0.00001 0.00012 -0.00010 -0.00001 0.00012 -0.00024 -0.00005 0.00029 -0.00023 -0.00006 0.00028 0.00011 0.00000 -0.00012 0.00011 0.00000 -0.00011 -0.00055 -0.00031 -0.00122 -0.00097 0.00055 0.00043 0.00124 0.00111 -0.00042 -0.00008 -0.00123 -0.00088 0.00038 0.00028 0.00121 0.00111 0.00056 0.00245 0.00024 0.00214 -0.00005 0.00022 0.00023 0.00050 0.00260 0.00070 0.00216 0.00026 -0.00025 0.00014 0.00013 0.00053 0.00039 0.00020 0.00010 -0.00008 0.00049 0.00031 0.00008 -0.00010 -0.00058 -0.00040 -0.00043 -0.00026 -0.00054 -0.00036 -0.00042 -0.00025 -0.00004 -0.00003 0.00000 0.00007 -0.00006 0.00000 0.00007 0.00005 -0.00002 0.00008 -0.00001 0.00010 0.00004 0.00009 0.00004 0.00000 0.00005 0.00000 0.00005 0.00005 0.00005 0.00003 -0.00005 -0.00004 0.00001 -0.00010 -0.00005 0.00008 0.00003 -0.00011 0.00007 0.00004 -0.00009 0.00001 0.00007 -0.00006 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00003 -0.00004 -0.00005 0.00010 -0.00002 -0.00006 0.00009 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00014 -0.00014 -0.00045 -0.00044 -0.00036 0.00020 -0.00005 0.00052 0.00031 0.00067 -0.00049 -0.00013 -0.00092 -0.00031 -0.00010 0.00051 -0.00292 0.00452 -0.00293 0.00450 0.00057 0.00004 0.00059 0.00005 0.00509 -0.00235 0.00464 -0.00279 -0.00016 -0.00024 0.00023 0.00015 -0.00080 -0.00044 -0.00024 0.00012 -0.00040 -0.00002 -0.00031 0.00007 0.00071 0.00036 0.00008 -0.00026 0.00080 0.00044 0.00013 -0.00024 2.41293 2.66950 2.62625 1.92786 2.66951 2.62625 1.92786 2.79394 2.66291 2.79395 2.66291 2.70271 2.05653 2.70272 2.05654 2.65870 2.05703 2.65870 2.05703 2.05714 2.05714 1.91421 2.16354 2.18856 1.91421 2.16354 2.18854 2.16646 1.86422 2.25197 2.16645 1.86422 2.25198 2.10828 2.10830 2.06661 1.88599 2.16585 2.23131 1.88599 2.16585 2.23130 1.88317 2.12397 2.27595 1.88317 2.12397 2.27595 1.87688 2.21504 2.19126 1.87688 2.21505 2.19126 -3.09417 0.01488 -0.14000 2.96904 -0.02341 3.10474 -2.97426 0.15389 -3.09415 0.01503 -0.14008 2.96909 -0.02353 3.10463 -2.97428 0.15388 2.71321 -0.42734 -0.38827 2.75436 -0.00066 3.13180 3.10625 -0.04448 2.71416 -0.42847 -0.38748 2.75307 -0.00078 3.13172 3.10627 -0.04441 -0.01344 3.12809 3.13773 -0.00392 -0.01339 3.12815 3.13773 -0.00391 0.02250 -3.11903 -3.10407 0.03758 0.02254 -3.11900 -3.10404 0.03760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000052 0.008408 0.002101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.703709e-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 1 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 12 6 4 9 13 5 10 14 6 7 6 8 11 15 12 16 11 17 12 18 19 20 1.2769 1.4127 1.3898 1.0201 1.4127 1.3898 1.0201 1.4785 1.4092 1.4784 1.4092 1.4302 1.0882 1.4302 1.0882 1.4069 1.0885 1.4069 1.0885 1.0886 1.0886 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 9 5 5 10 2 2 6 3 3 6 1 1 4 4 4 11 5 5 12 2 2 11 3 3 12 7 7 9 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 13 13 10 14 14 6 7 7 6 8 8 4 5 5 11 15 15 12 16 16 11 17 17 12 18 18 9 19 19 10 20 20 109.6741 123.9647 125.3972 109.6756 123.9674 125.397 124.124 106.8105 129.0346 124.1246 106.8096 129.0344 120.7954 120.7924 118.4111 108.0624 124.0937 127.8418 108.0622 124.0932 127.8422 107.9001 121.6973 130.3966 107.8988 121.6982 130.397 107.5361 126.9126 125.5513 107.5373 126.912 125.5506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 9 13 13 4 4 13 13 10 10 14 14 5 5 14 14 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 15 15 5 5 16 16 2 2 17 17 3 3 18 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 6 7 6 7 11 17 11 17 6 8 6 8 12 18 12 18 1 5 1 5 11 15 11 15 1 4 1 4 12 16 12 16 9 19 9 19 10 20 10 20 7 19 7 19 8 20 8 -177.2744 0.8603 -7.9956 170.1391 -1.3204 177.8772 -170.4099 8.7877 -177.2992 0.8228 -7.9979 170.1241 -1.2952 177.9003 -170.4079 8.7876 155.6227 -24.7437 -22.0783 157.5553 -0.0707 179.4366 177.9413 -2.5514 155.2184 -24.4152 -22.467 157.8994 -0.0359 179.4484 177.9627 -2.553 -0.7243 179.252 179.7924 -0.2314 -0.7444 179.2315 179.7964 -0.2277 1.2485 -178.7282 -177.8551 2.1683 1.2454 -178.7308 -177.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,9,10,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s2;s3;s7s9;s8s10;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.579946 0.000000 3.579822 3.133065 0.000000 2.355255 1.405790 3.013917 0.000000 2.355275 3.013792 1.405784 2.508980 0.000000 1.211940 2.545998 2.545979 1.477956 1.477974 0.000000 3.050203 2.267655 4.190843 1.402136 3.794910 2.592079 0.000000 3.050374 4.190468 2.267658 3.794757 1.402118 2.592092 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0.3558 -411.4242 -403.5938 -104.7895 0.0434 17.4132 0.2039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,9,10,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s2;s3;s7s9;s8s10;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.668932 0.000000 3.667893 2.976129 0.000000 2.397781 1.412654 3.022609 0.000000 2.397734 3.023791 1.412674 2.540016 0.000000 1.276893 2.554357 2.554370 1.478462 1.478449 0.000000 3.048691 2.265559 4.320201 1.409163 3.865399 2.606874 0.000000 3.049629 4.322756 2.265559 3.866234 1.409159 2.606857 5.168889 0.000000 4.658385 1.389754 4.253477 2.291055 4.375953 3.708620 2.288524 5.701021 0.000000 4.657769 4.254357 1.389751 4.375237 2.291091 3.708649 5.698725 2.288548 5.529004 0.000000 4.390970 2.261149 4.924332 2.298003 4.783339 3.746677 1.430163 6.139729 1.406926 6.292796 0.000000 4.391261 4.926513 2.261129 4.783576 2.298004 3.746671 6.138728 1.430169 6.294497 1.406926 6.938288 0.000000 4.036454 1.020139 2.596626 2.155577 2.840110 2.840797 3.239928 3.966502 2.148145 3.681011 3.240756 4.374666 0.000000 4.034617 2.594302 1.020140 2.837606 2.155622 2.840866 3.962309 3.239926 3.677491 2.148143 4.370162 3.240736 2.384892 0.000000 2.961640 3.312395 4.986602 2.211165 4.351053 2.960984 1.088249 5.549913 3.347104 6.331936 2.266996 6.636831 4.249982 4.705034 0.000000 2.963680 4.989720 3.312397 4.352561 2.211157 2.960962 5.551026 1.088249 6.335177 3.347126 6.639042 2.267006 4.709285 4.249982 5.784366 0.000000 5.682276 2.169326 4.839576 3.321102 5.158911 4.674461 3.357759 6.429205 1.088510 5.995686 2.269204 6.865593 2.557887 4.211845 4.393834 7.120815 0.000000 5.681343 4.839822 2.169334 5.157768 3.321146 4.674507 6.426192 3.357783 5.994822 1.088511 6.862928 2.269209 4.214849 2.557897 7.116892 4.393856 6.315693 0.000000 5.290929 3.310794 5.972196 3.352463 5.852717 4.766799 2.258400 7.210686 2.223817 7.340309 1.088562 8.015871 4.257179 5.358924 2.751596 7.684146 2.746063 7.868059 0.000000 5.291495 5.974733 3.310774 5.853162 3.352459 4.766789 7.209916 2.258401 7.342514 2.223810 8.016252 1.088562 5.363794 4.257159 7.682023 2.751599 7.871388 2.746059 9.096374 0.000000 2.1271480 0.6202412 0.4993564 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= 134 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3702 LenP2D= 13161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.549222094294 -531.478457412042 0.070764682252 -531.719650447387 -0.241193035344 -531.744044432726 -0.024393985339 -531.772153540425 -0.028109107699 -531.777874666262 -0.005721125837 -531.778279171112 -0.000404504850 -531.778300421414 -0.000021250302 -531.778305592089 -0.000005170675 -531.778396558965 -0.000090966877 -531.778396656165 -0.000000097200 -531.778396707912 -0.000000051747 -531.778396759860 -0.000000051948 -531.778396767334 -0.000000007474 -531.778396767734 -0.000000000400 -531.778396767795 -0.000000000060 -531.778396767809 -0.000000000014 -531.778396767810 -0.000000000002 -531.778396768 18 5.297492853768e+02 -2.515473296273e+03 8.159271760848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74095714e-03 -2.10650539e+00 5.17489974e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000078283 0.088627926 -0.000229124 0.013878560 0.005806817 -0.013005913 -0.013868309 0.005901641 0.012981903 -0.001645616 0.001117424 -0.001754731 0.001660605 0.001116310 0.001755584 -0.000069375 -0.080518570 0.000209604 -0.001278282 -0.002148735 0.003986268 0.001265540 -0.002173069 -0.003983590 -0.002270366 0.001535813 -0.000743661 0.002276407 0.001523425 0.000733288 -0.002735775 -0.002339745 0.002689506 0.002725810 -0.002352542 -0.002677659 -0.010311583 -0.006338178 0.007980649 0.010297662 -0.006392458 -0.007954771 -0.000271465 0.008682785 -0.005183815 0.000287616 0.008709318 0.005143649 0.001444640 -0.008134334 0.005152877 -0.001461098 -0.008153598 -0.005113992 0.011729323 -0.002251287 -0.002800902 -0.011732576 -0.002218943 0.002814832 0.088627926 0.016512618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.787867870376 -531.787891589094 -0.000023718718 -531.787885327550 0.000006261544 -531.787892250318 -0.000006922768 -531.787892451284 -0.000000200966 -531.787892493567 -0.000000042282 -531.787892494352 -0.000000000785 -531.787892494438 -0.000000000086 -531.787892494439 -0.000000000001 -531.787892494 9 5.292359144220e+02 -2.505599830235e+03 8.112866496040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.735939 -14.063326 -14.063264 -9.986711 -9.945505 -9.945444 -9.941564 -9.941525 -9.906123 -9.906066 -9.904362 -9.904308 -0.933165 -0.911411 -0.908239 -0.723417 -0.718899 -0.702403 -0.668828 -0.584660 -0.554569 -0.549996 -0.526518 -0.524447 -0.507252 -0.438944 -0.411827 -0.403898 -0.403031 -0.387123 -0.379096 -0.367110 -0.354999 -0.354919 -0.343863 -0.343272 -0.316492 -0.235915 -0.231995 -0.209498 -0.204280 -0.192220 -0.087506 -0.024825 0.005406 0.023262 0.035649 0.056905 0.070585 0.101864 0.111420 0.123457 0.123663 0.127518 0.137650 0.158439 0.163401 0.172104 0.174593 0.196330 0.218074 0.231218 0.240928 0.254101 0.270150 0.278369 0.279652 0.302157 0.303019 0.326538 0.337318 0.337688 0.343210 0.350378 0.359893 0.361593 0.371886 0.373620 0.384013 0.393529 0.394192 0.419480 0.424911 0.453006 0.462299 0.463288 0.477336 0.496245 0.517534 0.525437 0.544329 0.590615 0.598643 0.610000 0.612377 0.633090 0.634944 0.736348 0.742577 0.778049 0.788283 0.807456 0.807896 0.834412 0.841449 0.874757 0.882279 0.884086 0.913145 0.940274 0.975871 1.046562 1.071974 1.081581 1.131491 1.132124 1.140558 1.200357 1.211508 1.338751 1.359217 1.440008 1.441102 1.694356 22.284842 22.435395 22.454810 22.505249 22.566516 22.612567 22.665959 22.720875 22.725529 31.466784 31.468111 41.564619 29.117455 22.045332 22.045333 15.955787 15.957087 15.957122 15.954363 15.955319 15.956267 15.956344 15.955240 15.955351 2.375897 2.051478 1.860246 1.618465 1.695916 1.779321 1.725200 1.723060 1.432533 1.542772 1.402269 1.492814 1.448376 1.612491 1.472433 1.387003 1.312916 1.249602 1.241716 1.385249 1.340075 1.364131 1.458510 2.263209 1.629154 1.339727 1.376309 1.679655 1.249466 2.296966 1.879664 1.671565 1.575620 1.487816 1.297623 1.242519 1.888973 1.443608 1.277731 1.233747 1.147716 1.026888 1.301202 1.416975 1.359336 1.606092 1.483250 1.441225 1.277364 1.680098 1.162021 2.276470 1.664549 1.753355 1.332567 1.358429 1.832549 1.365708 1.546196 1.830546 1.325528 1.496662 1.682514 1.404109 1.760509 1.499232 1.921009 1.909180 1.622479 1.983854 2.545289 1.529999 2.598084 1.700498 2.044023 2.740128 2.686669 2.020597 2.213148 2.310408 2.448002 3.117333 2.314750 3.371771 2.419086 2.656667 2.682863 2.160516 2.715108 2.534673 2.728465 2.857272 2.450160 2.667786 2.888377 2.694150 2.730716 2.912273 2.882022 2.752162 2.873156 2.913351 2.771762 2.708298 2.661806 2.645589 2.593478 2.975753 2.826733 3.886804 3.640282 5.173633 57.412546 57.402618 57.408533 57.407152 57.403697 57.396121 57.385589 57.386626 57.382187 80.072278 80.075180 105.843690 5.292359144220D+02 PT737.200S 2018-02-13T04:30:15.000+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 O N N C C C C C C C C C H H H H H H H H -0.164970 -0.398960 -0.398980 0.224427 0.224446 0.017375 -0.358762 -0.358785 -0.246314 -0.246324 -0.271932 -0.271941 0.328165 0.328146 0.278013 0.278007 0.261958 0.261956 0.257238 0.257237 0.00000 -9.94544 -9.94156 -9.94152 -9.90612 -9.90607 -9.90436 -9.90431 -0.93317 -0.91141 -0.90824 -0.72342 -0.71890 -0.70240 -0.66883 -0.58466 -0.55457 -0.55000 -0.52652 -0.52445 -0.50725 -0.43894 -0.41183 -0.40390 -0.40303 -0.38712 -0.37910 -0.36711 -0.35500 -0.35492 -0.34386 -0.34327 -0.31649 -0.23592 -0.23200 -0.20950 -0.20428 -0.19222 -0.08751 -0.02483 0.00541 0.02326 0.03565 0.05690 0.07058 0.10186 0.11142 0.12346 0.12366 0.12752 0.13765 0.15844 0.16340 0.17210 0.17459 0.19633 0.21807 0.23122 0.24093 0.25410 0.27015 0.27837 0.27965 0.30216 0.30302 0.32654 0.33732 0.33769 0.34321 0.35038 0.35989 0.36159 0.37189 0.37362 0.38401 0.39353 0.39419 0.41948 0.42491 0.45301 0.46230 0.46329 0.47734 0.49625 0.51753 0.52544 0.54433 0.59061 0.59864 0.61000 0.61238 0.63309 0.63494 0.73635 0.74258 0.77805 0.78828 0.80746 0.80790 0.83441 0.84145 0.87476 0.88228 0.88409 0.91315 0.94027 0.97587 1.04656 1.07197 1.08158 1.13149 1.13212 1.14056 1.20036 1.21151 1.33875 1.35922 1.44001 1.44110 1.69436 22.28484 22.43539 22.45481 22.50525 22.56652 22.61257 22.66596 22.72088 22.72553 31.46678 31.46811 41.56462 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 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 -18.73594 -14.06333 -14.06326 -9.98671 -9.94551 -9.94544 -9.94156 -9.94152 -9.90612 -9.90607 -9.90436 -9.90431 -0.93317 -0.91141 -0.90824 -0.72342 -0.71890 -0.70240 -0.66883 -0.58466 -0.55457 -0.55000 -0.52652 -0.52445 -0.50725 -0.43894 -0.41183 -0.40390 -0.40303 -0.38712 -0.37910 -0.36711 -0.35500 -0.35492 -0.34386 -0.34327 -0.31649 -0.23592 -0.23200 -0.20950 -0.20428 -0.19222 -0.08751 -0.02483 0.00541 0.02326 0.03565 0.05690 0.07058 0.10186 0.11142 0.12346 0.12366 0.12752 0.13765 0.15844 0.16340 0.17210 0.17459 0.19633 0.21807 0.23122 0.24093 0.25410 0.27015 0.27837 0.27965 0.30216 0.30302 0.32654 0.33732 0.33769 0.34321 0.35038 0.35989 0.36159 0.37189 0.37362 0.38401 0.39353 0.39419 0.41948 0.42491 0.45301 0.46230 0.46329 0.47734 0.49625 0.51753 0.52544 0.54433 0.59061 0.59864 0.61000 0.61238 0.63309 0.63494 0.73635 0.74258 0.77805 0.78828 0.80746 0.80790 0.83441 0.84145 0.87476 0.88228 0.88409 0.91315 0.94027 0.97587 1.04656 1.07197 1.08158 1.13149 1.13212 1.14056 1.20036 1.21151 1.33875 1.35922 1.44001 1.44110 1.69436 22.28484 22.43539 22.45481 22.50525 22.56652 22.61257 22.66596 22.72088 22.72553 31.46678 31.46811 41.56462 0.58056 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10148 0.06111 0.00054 0.00066 -0.00002 0.03937 -0.00003 0.03366 -0.00469 0.00001 -0.00017 -0.01968 0.00000 0.02711 -0.00001 -0.01544 0.00040 0.00003 -0.01209 0.01589 -0.00249 -0.00982 0.00199 -0.05194 -0.00011 -0.00080 -0.00001 0.00000 0.00153 0.00002 0.00002 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85914 0.97670 0.86981 1.34403 1.03339 0.98074 0.45090 0.21271 0.35954 1.15919 0.83110 0.83148 0.73681 1.00755 1.01012 1.08968 0.18059 0.19530 0.38436 1.15919 0.83110 0.83148 0.73683 1.00735 1.00971 1.09028 0.18000 0.19464 0.38568 1.17435 0.81404 0.75737 0.36671 0.94140 0.78613 0.85936 -0.07288 -0.08308 0.19449 1.17435 0.81404 0.75739 0.36642 0.94137 0.78600 0.85953 -0.07324 -0.08433 0.19566 1.17451 0.81383 0.78140 0.34464 0.91849 0.86654 0.72552 0.09803 0.06375 0.19791 1.17437 0.81418 0.75276 0.53968 0.87815 0.92708 0.81332 0.04290 0.17418 0.23280 1.17437 0.81418 0.75276 0.53952 0.87837 0.92766 0.81256 0.04252 0.17423 0.23304 1.17439 0.81430 0.76084 0.45359 0.79393 0.94206 0.84896 0.04888 0.16906 0.22878 1.17439 0.81430 0.76083 0.45361 0.79393 0.94258 0.84846 0.04866 0.16872 0.22939 1.17437 0.81428 0.75267 0.49458 0.93609 0.86703 0.82005 0.17166 0.00593 0.22553 1.17437 0.81428 0.75266 0.49465 0.93629 0.86720 0.81969 0.17152 0.00501 0.22660 0.49031 0.17861 0.49030 0.17852 0.51020 0.21448 0.51021 0.21459 0.51194 0.23183 0.51194 0.23185 0.51234 0.23809 0.51235 0.23811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C H H H H H H H H -0.219507 -0.426170 -0.426268 0.262109 0.262811 0.015384 -0.349409 -0.349201 -0.234781 -0.234871 -0.262183 -0.262262 0.331076 0.331183 0.275322 0.275200 0.256233 0.256215 0.249572 0.249547 0.00000 -3.50095140e-04 -2.31115404e+00 7.07563024e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 -5.8744 0.0180 5.8744 -61.2410 -69.7815 -70.5639 -0.0327 -1.1707 -0.0015 5.9545 -2.5861 -3.3684 -0.0327 -1.1707 -0.0015 -0.3721 -35.1494 0.0184 -0.2162 -5.7270 -0.0889 -0.0223 0.9839 0.1300 -15.5209 -1977.2886 -627.0271 -136.7570 0.5081 -37.2662 0.7244 0.5776 25.9532 0.3598 -417.4364 -425.0575 -113.0286 0.0064 18.9547 0.3200 0 -531.7878925 9.794E-9 1.233E-4 4.4270089,-1.9226652,-2.5043437,-0.0243263,-0.8703732,-0.0010966 C01 [X(C9H8N2O1)] -0.0003501 -2.311154 0.0070756 @ 0.000029637 0.000133957 0.000288426 0.000020201 0.000049140 -0.000022798 0.000015313 0.000031350 0.000135591 0.000002546 -0.000095006 0.000128600 -0.000046823 -0.000126128 0.000198722 -0.000010170 -0.000096780 -0.000760183 0.000005577 0.000098609 0.000142526 0.000008398 0.000053685 -0.000075340 0.000034254 0.000063259 0.000082275 -0.000031975 0.000095250 -0.000096216 -0.000033347 -0.000058655 -0.000109929 0.000013644 -0.000047210 0.000101243 -0.000051178 -0.000040944 0.000009524 0.000058958 -0.000036878 0.000002063 0.000003153 0.000022603 -0.000002047 -0.000011774 0.000022356 0.000006868 -0.000024676 -0.000027477 0.000018850 0.000022160 -0.000017196 -0.000038951 0.000029473 -0.000014051 -0.000026717 -0.000033372 -0.000009882 0.000017491 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,9,10,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s2;s3;s7s9;s8s10;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000255663 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s2;s3;s7s9;s8s10;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20590.inp" -scrdir="/scratch/" chk=000255663-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 000255663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000759 0.000123 0.007031 0.002179 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.324597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.2893821391 136 320 136 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,9,10,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s2;s3;s7s9;s8s10;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.668932 0.000000 3.667892 2.976128 0.000000 2.397781 1.412655 3.022609 0.000000 2.397733 3.023791 1.412674 2.540015 0.000000 1.276893 2.554357 2.554370 1.478463 1.478448 0.000000 3.048691 2.265558 4.320201 1.409162 3.865398 2.606874 0.000000 3.049628 4.322755 2.265559 3.866234 1.409160 2.606856 5.168888 0.000000 4.658385 1.389754 4.253477 2.291055 4.375952 3.708620 2.288523 5.701021 0.000000 4.657769 4.254356 1.389752 4.375237 2.291091 3.708648 5.698724 2.288548 5.529004 0.000000 4.390970 2.261150 4.924331 2.298004 4.783338 3.746678 1.430163 6.139729 1.406926 6.292796 0.000000 4.391261 4.926512 2.261129 4.783576 2.298005 3.746671 6.138728 1.430170 6.294497 1.406925 6.938288 0.000000 4.036453 1.020138 2.596626 2.155576 2.840109 2.840796 3.239927 3.966502 2.148145 3.681011 3.240755 4.374666 0.000000 4.034616 2.594301 1.020140 2.837606 2.155623 2.840866 3.962309 3.239926 3.677490 2.148143 4.370162 3.240736 2.384891 0.000000 2.961640 3.312395 4.986602 2.211164 4.351052 2.960985 1.088250 5.549913 3.347103 6.331937 2.266996 6.636831 4.249981 4.705034 0.000000 2.963680 4.989720 3.312397 4.352561 2.211157 2.960962 5.551026 1.088249 6.335177 3.347127 6.639042 2.267007 4.709285 4.249983 5.784366 0.000000 5.682276 2.169326 4.839576 3.321102 5.158910 4.674461 3.357759 6.429205 1.088511 5.995685 2.269205 6.865593 2.557886 4.211845 4.393834 7.120816 0.000000 5.681342 4.839822 2.169334 5.157768 3.321145 4.674506 6.426191 3.357783 5.994821 1.088511 6.862928 2.269208 4.214849 2.557897 7.116891 4.393856 6.315693 0.000000 5.290930 3.310795 5.972196 3.352463 5.852716 4.766800 2.258401 7.210686 2.223817 7.340310 1.088562 8.015872 4.257179 5.358925 2.751596 7.684146 2.746063 7.868059 0.000000 5.291494 5.974733 3.310774 5.853162 3.352460 4.766789 7.209916 2.258401 7.342514 2.223811 8.016252 1.088562 5.363794 4.257160 7.682023 2.751599 7.871388 2.746059 9.096374 0.000000 C9H8N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,9,10,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20O1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s2;s3;s7s9;s8s10;s2;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.1271482 0.6202412 0.4993564 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= 3916 NPrTT= 20376 LenC2= 3702 LenP2D= 13161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.62D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.559344902782 -531.418761200197 0.140583702585 -531.707862715511 -0.289101515314 -531.707583946139 0.000278769372 -531.745256853406 -0.037672907267 -531.787099317677 -0.041842464271 -531.787587106994 -0.000487789318 -531.787718278961 -0.000131171967 -531.787749167045 -0.000030888084 -531.787752256143 -0.000003089098 -531.787895195075 -0.000142938933 -531.787895283964 -0.000000088889 -531.787895291701 -0.000000007737 -531.787895351559 -0.000000059857 -531.787895367884 -0.000000016325 -531.787895368307 -0.000000000424 -531.787895368431 -0.000000000123 -531.787895368422 0.000000000009 -531.787895368432 -0.000000000010 -531.787895368 19 5.292359212699e+02 -2.505599934826e+03 8.112867360483e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 4.43D+02 1.74D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.47D+02 2.68D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 5.19D-01 1.12D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 3.88D-04 3.25D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 6.69D-08 3.01D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 1.44D-11 4.12D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.41D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.412 -0.014 117.199 -7.184 -0.006 55.484 319.871 -0.044 289.696 -20.568 -0.066 90.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.100S 2018-02-13T04:33:02.000+01:00 -18.73594 -14.06332 -14.06326 -9.98671 -9.94550 -9.94544 -9.94156 -9.94152 -9.90612 -9.90607 -9.90436 -9.90431 -0.93316 -0.91141 -0.90824 -0.72342 -0.71890 -0.70240 -0.66883 -0.58466 -0.55457 -0.54999 -0.52652 -0.52445 -0.50725 -0.43894 -0.41183 -0.40390 -0.40303 -0.38712 -0.37909 -0.36711 -0.35500 -0.35492 -0.34386 -0.34327 -0.31649 -0.23591 -0.23199 -0.20950 -0.20428 -0.19222 -0.08751 -0.02482 0.00541 0.02326 0.03565 0.05691 0.07058 0.10186 0.11142 0.12346 0.12367 0.12752 0.13765 0.15844 0.16341 0.17211 0.17460 0.19633 0.21808 0.23122 0.24093 0.25411 0.27016 0.27837 0.27967 0.30217 0.30302 0.32655 0.33733 0.33769 0.34321 0.35038 0.35989 0.36160 0.37189 0.37363 0.38401 0.39353 0.39419 0.41948 0.42491 0.45301 0.46230 0.46329 0.47734 0.49625 0.51753 0.52544 0.54433 0.59061 0.59864 0.61000 0.61237 0.63309 0.63495 0.73635 0.74258 0.77804 0.78828 0.80745 0.80789 0.83441 0.84144 0.87476 0.88228 0.88409 0.91315 0.94028 0.97587 1.04656 1.07197 1.08158 1.13149 1.13213 1.14056 1.20036 1.21151 1.33875 1.35922 1.44000 1.44110 1.69435 22.28484 22.43540 22.45481 22.50525 22.56652 22.61257 22.66596 22.72088 22.72553 31.46679 31.46811 41.56462 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 O N N C C C C C C C C C H H H H H H H H -0.219506 -0.426176 -0.426273 0.262104 0.262802 0.015406 -0.349418 -0.349210 -0.234762 -0.234850 -0.262192 -0.262269 0.331076 0.331182 0.275323 0.275200 0.256231 0.256211 0.249573 0.249547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.219506 -0.095100 -0.095090 0.262104 0.262802 0.015406 -0.074095 -0.074010 0.021469 0.021361 -0.012619 -0.012722 0.00000 2.17030563e-03 -2.31118023e+00 1.90279602e-03 1.77412184e+02 -1.40333767e-02 1.17199123e+02 -7.18421687e+00 -6.48699624e-03 5.54843773e+01 -7.3825 -0.0010 -0.0009 -0.0006 5.1103 6.6335 63.3575 79.3261 116.1390 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 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