Gaussian 09 GINC-KIMIK2020 CBGUSER 000247145 EM64L-G09RevD.01 28-Jan-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 128.091 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)(7,8)/CRV:6.3,9.2/rA:26NN2NNCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s1;s1;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23650.inp" -scrdir="/scratch/" chk=000247145.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 000247145 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 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 5 8 9 7 10 10 23 24 10 25 26 6 11 12 7 13 14 15 16 17 18 19 20 21 22 1.5022 1.4944 1.4934 1.4705 1.3019 1.4419 1.0218 1.0167 1.4355 1.0142 1.0129 1.5369 1.1108 1.1115 1.5376 1.1094 1.1095 1.1191 1.1104 1.1015 1.0992 1.1023 1.1015 1.0996 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 5 5 8 7 10 10 23 10 10 25 1 1 1 6 6 11 5 5 5 7 7 13 2 2 2 6 6 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 10 23 24 24 25 26 26 6 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 4 4 110.2831 111.1633 110.0082 123.925 112.3873 113.5543 109.3863 115.8662 114.9397 110.6369 109.0636 112.9394 108.0554 110.0473 109.3795 107.2766 112.8626 109.351 110.0556 109.372 109.4141 105.5214 111.9716 104.8228 114.0179 108.7493 110.9257 105.8563 109.0098 115.0943 108.8542 108.6721 106.7611 108.1325 108.8909 114.9737 109.1018 108.4601 107.0289 108.0995 118.2492 128.8986 112.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 10 10 10 7 7 23 23 24 24 25 25 26 26 1 1 1 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 11 12 6 11 12 17 18 19 17 18 19 20 21 22 20 21 22 6 15 16 3 4 2 4 2 4 2 3 2 3 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 16 -162.8398 74.4707 -44.0294 74.8684 -47.8212 -166.3212 62.0636 -60.2976 178.1648 -174.967 62.6718 -58.8659 -175.6515 62.4399 -59.1596 61.8977 -60.011 178.3896 -93.0279 149.2423 33.9432 172.0366 -10.4088 1.5214 -176.4141 126.3547 -51.5808 158.5287 -23.8083 27.4243 -154.9127 169.9708 47.9914 -67.4851 -65.6221 172.3985 56.9221 51.9902 -69.9892 174.5343 77.2856 -167.3564 -51.335 -160.7468 -45.3888 70.6326 -45.6167 69.7413 -174.2373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4076 LenP2D= 13971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.71D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00229 0.00310 0.00394 0.00446 0.00586 0.01017 0.01159 0.01603 0.02047 0.02297 0.02954 0.03650 0.03960 0.04294 0.04779 0.05381 0.05646 0.05874 0.06807 0.06875 0.07101 0.07274 0.08153 0.09363 0.11152 0.12083 0.12853 0.13488 0.15302 0.15597 0.15852 0.15998 0.16005 0.16022 0.16049 0.16070 0.16128 0.16217 0.17538 0.19008 0.20413 0.22935 0.24268 0.24580 0.26237 0.27474 0.29329 0.30029 0.30928 0.32188 0.32433 0.32621 0.32686 0.32724 0.32912 0.33330 0.33426 0.33464 0.33578 0.33609 0.33768 0.34440 0.34938 0.37199 0.38749 0.41083 0.44202 0.45075 0.45422 0.47355 0.71165 RFO step: Lambda=-5.61313977D-08. 1 2 3 0.00237836 0.00000516 0.00000000 0.00000222 0.00000011 0.00000011 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 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 A43 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 2.81062 2.79146 2.79258 2.79434 2.47943 2.65792 1.92610 1.92688 2.65842 1.92333 1.91984 2.91023 2.11444 2.09579 2.91615 2.09272 2.08949 2.10625 2.11549 2.08831 2.11926 2.08907 2.08843 2.11865 2.08381 1.94701 1.97144 1.94057 2.08375 1.99437 2.07690 2.04706 2.09724 2.07854 2.05922 1.97920 1.95378 1.87084 1.89594 1.89134 1.86848 1.95205 1.89935 1.93126 1.91983 1.87736 1.88278 1.91751 1.93183 1.96130 1.88674 1.90056 1.86366 1.91469 1.98170 1.91494 1.88266 1.88536 1.88180 1.90995 1.97217 1.92662 1.88704 1.88184 1.88365 2.09031 2.21777 1.97499 -2.89168 1.23883 -0.80506 1.19049 -0.96218 -3.00607 1.00344 -1.10433 3.07200 -3.06187 1.11354 -0.99331 -3.11757 1.06198 -1.04914 0.96116 -1.14248 3.02958 -2.88203 1.31877 -0.76313 3.00670 -0.11678 -0.03869 3.08718 2.50212 -0.65520 2.69991 -0.42457 -0.10672 3.05198 3.08354 0.95894 -1.10690 -1.01555 -3.14016 1.07719 1.00867 -1.11593 3.10141 1.15519 -3.01822 -0.99971 -3.01522 -0.90544 1.11307 -0.96888 1.14090 -3.12377 0.00002 0.00004 0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00009 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00003 -0.00025 -0.00006 -0.00004 -0.00003 0.00003 -0.00003 0.00002 -0.00009 0.00000 0.00005 -0.00004 0.00006 0.00003 -0.00001 -0.00004 -0.00002 0.00007 0.00003 -0.00003 0.00002 0.00010 -0.00011 0.00001 0.00013 -0.00015 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00004 0.00000 0.00006 -0.00007 0.00001 -0.00007 0.00005 -0.00002 0.00001 0.00013 0.00006 0.00008 0.00006 0.00007 -0.00002 -0.00004 -0.00003 0.00032 0.00030 0.00034 0.00037 0.00036 0.00039 -0.00299 -0.00307 -0.00288 0.00031 0.00040 0.00027 0.00018 0.00006 -0.00002 0.00039 0.00048 0.00029 0.00038 0.00049 0.00043 0.00050 0.00039 0.00033 0.00040 0.00044 0.00038 0.00045 0.00007 0.00021 0.00011 0.00006 0.00020 0.00010 0.00008 0.00023 0.00012 0.00015 0.00015 0.00011 -0.00011 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00010 0.00000 -0.00001 -0.00016 0.00001 -0.00001 0.00005 0.00017 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00028 0.00008 -0.00012 0.00010 0.00007 -0.00014 -0.00001 -0.00006 0.00000 0.00002 0.00004 -0.00004 -0.00013 0.00008 0.00003 0.00001 -0.00014 0.00007 -0.00002 0.00002 0.00000 0.00008 -0.00005 0.00007 0.00012 0.00027 -0.00020 -0.00019 -0.00004 -0.00012 0.00000 0.00005 0.00002 0.00009 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00006 0.00005 0.00002 -0.00093 -0.00103 -0.00095 -0.00061 -0.00071 -0.00063 0.00002 0.00006 0.00002 -0.00018 -0.00014 -0.00018 -0.00041 -0.00038 -0.00046 0.00000 0.00003 -0.00006 -0.00078 -0.00112 -0.00100 0.00077 0.00047 0.00020 0.00046 0.00007 0.00033 0.00064 0.00036 0.00075 0.00048 -0.00127 -0.00125 -0.00138 -0.00123 -0.00121 -0.00134 -0.00116 -0.00114 -0.00127 -0.00129 -0.00107 -0.00127 -0.00128 -0.00106 -0.00126 -0.00118 -0.00096 -0.00115 0.00016 0.00015 0.00010 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00008 -0.00002 -0.00001 -0.00020 0.00000 0.00000 0.00008 0.00020 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00025 0.00001 -0.00015 -0.00015 0.00001 -0.00017 -0.00004 -0.00002 -0.00002 0.00004 -0.00005 -0.00004 -0.00008 0.00004 0.00009 0.00005 -0.00015 0.00003 -0.00004 0.00009 0.00002 0.00005 -0.00003 0.00017 0.00001 0.00028 -0.00008 -0.00034 -0.00005 -0.00011 -0.00003 0.00007 0.00003 0.00009 -0.00005 0.00000 -0.00003 0.00001 0.00002 0.00006 0.00000 -0.00002 0.00003 -0.00100 -0.00098 -0.00097 -0.00060 -0.00058 -0.00057 0.00010 0.00012 0.00009 -0.00021 -0.00019 -0.00021 -0.00009 -0.00007 -0.00012 0.00036 0.00038 0.00033 -0.00377 -0.00420 -0.00388 0.00108 0.00088 0.00047 0.00064 0.00013 0.00031 0.00103 0.00084 0.00104 0.00085 -0.00078 -0.00082 -0.00088 -0.00084 -0.00088 -0.00094 -0.00072 -0.00075 -0.00082 -0.00122 -0.00086 -0.00116 -0.00122 -0.00086 -0.00116 -0.00110 -0.00073 -0.00103 2.81077 2.79161 2.79268 2.79432 2.47943 2.65797 1.92610 1.92688 2.65842 1.92332 1.91982 2.91032 2.11442 2.09577 2.91594 2.09272 2.08949 2.10634 2.11569 2.08829 2.11922 2.08906 2.08844 2.11863 2.08379 1.94676 1.97145 1.94043 2.08360 1.99439 2.07673 2.04702 2.09721 2.07852 2.05926 1.97915 1.95374 1.87077 1.89598 1.89143 1.86852 1.95190 1.89939 1.93122 1.91992 1.87739 1.88284 1.91748 1.93200 1.96130 1.88701 1.90048 1.86332 1.91464 1.98159 1.91491 1.88273 1.88539 1.88190 1.90990 1.97217 1.92658 1.88705 1.88186 1.88371 2.09030 2.21775 1.97501 -2.89268 1.23785 -0.80603 1.18989 -0.96276 -3.00664 1.00354 -1.10421 3.07209 -3.06208 1.11335 -0.99352 -3.11766 1.06191 -1.04927 0.96153 -1.14209 3.02992 -2.88580 1.31457 -0.76701 3.00777 -0.11590 -0.03822 3.08782 2.50225 -0.65490 2.70094 -0.42373 -0.10567 3.05284 3.08276 0.95812 -1.10778 -1.01639 -3.14103 1.07625 1.00795 -1.11669 3.10060 1.15396 -3.01909 -1.00087 -3.01644 -0.90630 1.11191 -0.96997 1.14016 -3.12481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.008305 0.002377 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.684803e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 5 8 9 7 10 10 23 24 10 25 26 6 11 12 7 13 14 15 16 17 18 19 20 21 22 1.4873 1.4772 1.4778 1.4787 1.3121 1.4065 1.0193 1.0197 1.4068 1.0178 1.0159 1.54 1.1189 1.109 1.5432 1.1074 1.1057 1.1146 1.1195 1.1051 1.1215 1.1055 1.1051 1.1211 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 5 5 8 7 10 10 23 10 10 25 1 1 1 6 6 11 5 5 5 7 7 13 2 2 2 6 6 15 1 1 1 17 17 18 1 1 1 20 20 21 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 10 23 24 24 25 26 26 6 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 4 4 111.5556 112.9554 111.1867 119.3901 114.2691 118.9978 117.2882 120.1628 119.0916 117.9847 113.3996 111.9432 107.1915 108.6294 108.3656 107.0558 111.8445 108.8249 110.653 109.9983 107.565 107.8755 109.8654 110.6858 112.3741 108.1022 108.894 106.7799 109.7035 113.5428 109.7178 107.8684 108.0231 107.8192 109.4321 112.9969 110.387 108.1195 107.8218 107.9253 119.7657 127.0688 113.1585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 10 10 10 7 7 23 23 24 24 25 25 26 26 1 1 1 11 11 11 12 12 12 5 5 5 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 11 12 6 11 12 17 18 19 17 18 19 20 21 22 20 21 22 6 15 16 3 4 2 4 2 4 2 3 2 3 7 13 14 7 13 14 7 13 14 2 15 16 2 15 16 2 15 -165.681 70.98 -46.1264 68.2102 -55.1289 -172.2353 57.4929 -63.2736 176.0128 -175.4323 63.8012 -56.9124 -178.6234 60.847 -60.1116 55.0706 -65.459 173.5824 -165.1282 75.5598 -43.7243 172.271 -6.6908 -2.2167 176.8823 143.3607 -37.5403 154.6935 -24.3263 -6.1144 174.8659 176.6741 54.943 -63.4209 -58.1867 -179.9177 61.7184 57.7927 -63.9383 177.6978 66.1872 -172.9315 -57.2792 -172.7593 -51.878 63.7743 -55.5126 65.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 128.091 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0.52199 -0.70123 0.34310 0.11529 0.19713 0.08310 0.13775 0.14359 0.49876 -0.30237 0.08224 -0.19721 -0.37665 0.24334 0.11374 -0.61195 -0.33230 -0.48042 0.84731 0.31723 -0.19824 0.16475 0.25070 0.38529 0.14909 0.79918 0.07307 0.20626 -0.59914 -0.14342 0.08491 -0.31651 0.49733 0.09535 0.55161 0.29869 0.09217 -0.25542 0.67223 -0.06586 0.01803 -0.55532 -0.56841 0.49250 -0.48613 -0.09664 0.69436 -0.36311 0.51722 -1.10362 -0.40276 -0.55221 0.22361 0.00249 -0.28881 0.34033 -0.09783 0.24288 -0.62513 0.12600 -0.59830 -1.38086 0.00923 -0.23096 1.50911 -0.47056 -1.00094 -0.00259 -0.18469 -0.95895 0.11494 -0.52739 0.94731 0.04053 0.50222 0.38710 -0.36317 -0.32997 0.21068 -0.01263 -0.00125 -0.02849 -0.01880 0.00976 0.00436 -0.06270 0.04241 -0.04723 -0.04737 1 N 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 N 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15956 0.83074 0.84344 0.76970 0.93778 1.14252 0.88282 0.14315 0.34560 0.03641 1.15965 0.83052 0.87163 0.71044 0.93877 0.90547 1.10867 0.18664 0.04335 0.31177 1.15931 0.83109 0.83954 0.76573 0.99668 1.12574 0.96592 0.25923 0.46192 0.20239 1.15923 0.83118 0.83345 0.74955 1.09954 1.03992 0.97015 0.42889 0.26247 0.22653 1.17438 0.81418 0.73340 0.62412 0.79188 0.91663 0.90885 0.05446 0.17704 0.15205 1.17430 0.81420 0.72834 0.59833 0.86956 0.88873 0.90216 0.08352 0.15907 0.15191 1.17433 0.81424 0.72960 0.65474 0.84264 0.87293 0.91854 0.09204 0.15289 0.23904 1.17430 0.81430 0.73553 0.67944 0.91972 0.90692 0.85067 0.21009 0.19325 0.14737 1.17428 0.81431 0.73425 0.69156 0.93924 0.90554 0.83624 0.22439 0.18730 0.12751 1.17451 0.81455 0.78260 0.24476 0.83294 0.84862 0.81783 0.14415 0.07014 0.14772 0.51469 0.27865 0.51671 0.29929 0.50938 0.27499 0.51195 0.26929 0.51097 0.26493 0.51625 0.30863 0.51538 0.25807 0.51657 0.28943 0.51433 0.26132 0.51456 0.26148 0.51563 0.28775 0.51515 0.25158 0.49463 0.19836 0.50362 0.21428 0.50001 0.19889 0.50230 0.19171 -0.3638 -1.9176 -1.7492 2.6209 -59.6221 -64.2487 -60.7241 2.0555 0.6187 0.8687 1.9095 -2.7171 0.8075 2.0555 0.6187 0.8687 -43.4214 -2.9464 -12.9200 -3.9831 -39.4209 7.3046 -0.5183 -9.8426 -8.1591 -0.3800 -1838.2842 -442.3021 -383.2746 87.4041 0.3230 20.6236 -17.0638 44.7899 -38.5942 -428.4590 -396.0279 -135.8168 -15.7466 34.1362 34.5302 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 0 128.091 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)(7,8)/CRV:6.3,9.2/rA:26NN2NNCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s1;s1;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.414775 0.000000 6.361625 2.352044 0.000000 6.435186 2.434270 2.348106 0.000000 1.487316 3.038017 5.003325 4.955974 0.000000 2.530437 2.473603 4.790849 4.394525 1.540030 0.000000 3.890378 1.478703 3.708624 2.893872 2.553736 1.543158 0.000000 1.477175 5.389817 7.050230 7.222633 2.451233 3.824438 4.986464 0.000000 1.477769 4.778083 6.641771 7.071628 2.471910 3.094918 4.509698 2.437970 0.000000 5.579165 1.312058 1.406513 1.406775 4.140820 3.691465 2.410875 6.403096 6.022270 0.000000 2.169755 2.665548 4.270354 4.697824 1.118912 2.173606 2.771954 2.833504 2.733712 3.673605 0.000000 2.101702 3.406605 5.212050 4.842618 1.109042 2.162857 2.760802 2.559634 3.398557 4.279906 1.791611 0.000000 2.740187 3.430155 5.763563 5.030922 2.167648 1.107420 2.185541 4.026505 3.436000 4.558411 3.087031 2.507045 0.000000 2.832631 2.654491 4.894535 4.846078 2.189859 1.105710 2.152627 4.245605 2.828853 3.953381 2.527368 3.090402 1.789045 0.000000 4.684348 2.143183 4.182938 3.053458 3.497904 2.166209 1.114581 5.896393 5.180055 2.851578 3.807901 3.735492 2.447210 2.499030 0.000000 4.144124 2.167950 4.004893 2.741562 2.769883 2.180218 1.119469 5.010703 5.061203 2.676577 3.089078 2.508361 2.539496 3.079028 1.793303 0.000000 2.122261 5.559937 7.192778 7.088872 2.681579 4.029685 5.010648 1.105084 3.394342 6.456346 3.199854 2.309133 4.099602 4.691938 5.928104 4.790111 0.000000 2.182460 5.377561 6.723362 7.211812 2.792846 4.282689 5.274541 1.121464 2.784317 6.288755 2.720192 2.951354 4.725023 4.622477 6.275152 5.327682 1.799837 0.000000 2.122746 6.378313 8.088790 8.281476 3.407683 4.629645 5.921388 1.105486 2.664674 7.445323 3.836650 3.580293 4.685148 4.929037 6.756768 5.992300 1.788651 1.799598 0.000000 2.119391 5.878347 7.735222 8.153207 3.420340 4.064636 5.537631 2.645847 1.105148 7.124022 3.755911 4.210270 4.209674 3.805979 6.161017 6.038783 3.644114 3.082089 2.390982 0.000000 2.176078 4.672322 6.223097 7.016329 2.791583 3.555360 4.753666 2.789640 1.121143 5.832763 2.581715 3.747230 4.163426 3.199809 5.512377 5.352940 3.808421 2.670410 3.123439 1.802496 0.000000 2.129575 4.521731 6.520033 6.853183 2.737968 2.762897 4.184269 3.396263 1.102705 5.821473 3.075053 3.760928 3.043570 2.184164 4.652151 4.908557 4.228873 3.814543 3.650032 1.784170 1.798311 0.000000 6.050458 2.486011 1.019250 3.254929 4.821666 4.750876 3.953126 6.712317 6.150727 2.048323 3.946012 5.191937 5.806339 4.699197 4.524451 4.408163 6.993643 6.288691 7.703645 7.219034 5.597992 6.068308 0.000000 7.359806 3.199435 1.019662 2.580980 5.990263 5.671859 4.482057 8.067699 7.613096 2.099640 5.284978 6.175265 6.600944 5.739041 4.781768 4.749849 8.191722 7.737747 9.107269 8.708388 7.187395 7.435262 1.741132 0.000000 7.196814 3.297722 2.545625 1.017783 5.709696 5.309720 3.842192 7.851521 7.883839 2.110386 5.372662 5.491064 5.951461 5.799816 4.055312 3.544394 7.652295 7.757565 8.936189 8.963534 7.763969 7.743297 3.540194 2.526069 0.000000 6.313031 2.698265 3.281591 1.015937 4.868051 4.135545 2.607171 7.165614 7.044772 2.097836 4.842678 4.675733 4.569154 4.691566 2.551552 2.290316 6.956446 7.309405 8.190860 8.091208 7.150261 6.770058 4.110865 3.560281 1.743099 0.000000 2.7055517 0.4650864 0.4501567 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4000 LenP2D= 13628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -456.340137422185 -456.373155672099 -0.033018249914 -456.539189434076 -0.166033761977 -456.508021202332 0.031168231743 -456.593306509132 -0.085285306799 -456.595572948660 -0.002266439529 -456.595660445166 -0.000087496506 -456.595671266267 -0.000010821101 -456.595693108009 -0.000021841742 -456.595693123588 -0.000000015579 -456.595693173124 -0.000000049536 -456.595693210229 -0.000000037105 -456.595693214299 -0.000000004070 -456.595693214418 -0.000000000119 -456.595693214430 -0.000000000013 -456.595693214 15 4.543677910019e+02 -2.174680334065e+03 7.078743891523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43148621e-01 -7.54456229e-01 -6.88173790e-01 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 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005677512 -0.017788469 -0.006728126 0.001027852 -0.003733822 0.003604904 0.002626178 0.010828303 -0.007395109 0.002735343 -0.000414269 0.015953315 0.011014992 0.009521206 0.003592515 0.001242308 0.004734015 0.001362490 -0.009267363 0.008595522 0.011209758 0.006736904 0.014817576 0.004828670 0.004569327 0.016509633 0.000121474 -0.008778239 -0.007870450 -0.000498298 -0.000295798 -0.005227578 0.000852860 0.002327162 0.000951278 0.001082533 0.000153723 -0.002229280 -0.003789468 -0.004208684 0.000557684 -0.002026602 0.003512408 -0.004866713 -0.004661754 0.002095446 -0.000532217 -0.004611588 -0.001612757 0.000835632 -0.002193014 -0.005659419 -0.010047821 -0.000050051 0.002025400 -0.001125496 0.000804556 0.002340095 -0.000775302 -0.000411247 -0.005206991 -0.009766970 -0.002467589 0.000088887 -0.000611343 0.000639905 0.007105895 0.002560863 0.003457859 -0.006796557 -0.006823853 -0.008835344 -0.005842581 -0.008525923 0.000488084 0.003743981 0.010427796 -0.004330732 0.017788469 0.006255246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -456.606473727062 -456.606575853902 -0.000102126840 -456.606574345673 0.000001508229 -456.606576512100 -0.000002166427 -456.606589714190 -0.000013202090 -456.606589813621 -0.000000099431 -456.606589801533 0.000000012088 -456.606589864151 -0.000000062618 -456.606589868936 -0.000000004785 -456.606589868982 -0.000000000046 -456.606589869001 -0.000000000019 -456.606589869 11 4.543093558002e+02 -2.148878289518e+03 6.952636854107e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -14.006880 -13.995917 -13.970666 -13.948061 -9.986626 -9.908314 -9.895103 -9.893789 -9.892377 -9.871044 -0.881787 -0.815476 -0.788028 -0.777875 -0.678531 -0.618516 -0.607029 -0.550823 -0.523773 -0.494533 -0.483595 -0.470007 -0.420372 -0.411653 -0.409397 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22.047192 22.050227 22.047379 15.961208 15.959129 15.957813 15.958735 15.957786 15.956956 1.855956 1.743636 1.977839 1.929221 1.504968 1.416520 1.540673 1.598034 1.524514 1.380568 1.390311 1.366792 1.444319 1.263602 1.117325 1.221482 1.143021 1.123732 1.189783 1.173451 1.136735 1.250287 1.169456 1.438729 1.263744 1.207694 1.689960 1.780068 1.697890 1.670460 1.896521 1.313549 1.317983 1.147906 1.159925 1.282888 1.379400 1.196467 1.239782 1.248950 1.110675 1.256777 1.112991 1.247247 1.437065 1.410913 1.273483 1.311569 1.459601 1.366467 1.372054 1.479900 1.240204 1.506523 1.540755 1.410035 1.255050 1.148804 1.493519 1.283916 1.344690 1.976401 1.848939 1.692729 1.771385 1.777346 2.172511 1.820699 2.385707 1.763004 1.876055 2.667620 2.282238 2.618929 2.528988 1.967861 2.690449 2.107671 2.171125 2.236899 2.351216 2.251123 2.330112 2.630766 2.411320 2.452329 2.625333 2.579043 2.994085 3.198289 2.932637 3.183596 2.852814 2.995592 2.933878 3.057631 2.566689 2.440319 2.550239 2.562507 2.630113 2.602539 2.579421 2.727579 2.652618 2.840888 2.647712 3.112588 3.181111 3.567944 3.912168 3.708194 57.399314 57.397755 57.398849 57.397458 57.400458 57.379314 80.072519 80.073861 80.071800 80.071234 4.543093558002D+02 PT1725.400S 2018-01-28T20:27:17.000+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 26 N N N N C C C C C C H H H H H H H H H H H H H H H H -0.091707 -0.066921 -0.607554 -0.600931 -0.346965 -0.370114 -0.490994 -0.631586 -0.634622 0.122170 0.206664 0.184004 0.215627 0.218762 0.224100 0.175127 0.226550 0.193996 0.224353 0.223955 0.196614 0.233268 0.307015 0.282099 0.301092 0.305997 0.00000 -9.90831 -9.89510 -9.89379 -9.89238 -9.87104 -0.88179 -0.81548 -0.78803 -0.77788 -0.67853 -0.61852 -0.60703 -0.55082 -0.52377 -0.49453 -0.48359 -0.47001 -0.42037 -0.41165 -0.40940 -0.38978 -0.38451 -0.36558 -0.34208 -0.32925 -0.32716 -0.31083 -0.30595 -0.29028 -0.27949 -0.26948 -0.21629 -0.18472 -0.17290 -0.14102 0.02103 0.05009 0.08196 0.09172 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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 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 -14.00688 -13.99592 -13.97067 -13.94806 -9.98663 -9.90831 -9.89510 -9.89379 -9.89238 -9.87104 -0.88179 -0.81548 -0.78803 -0.77788 -0.67853 -0.61852 -0.60703 -0.55082 -0.52377 -0.49453 -0.48359 -0.47001 -0.42037 -0.41165 -0.40940 -0.38978 -0.38451 -0.36558 -0.34208 -0.32925 -0.32716 -0.31083 -0.30595 -0.29028 -0.27949 -0.26948 -0.21629 -0.18472 -0.17290 -0.14102 0.02103 0.05009 0.08196 0.09172 0.10974 0.11183 0.12005 0.12935 0.13411 0.13991 0.14959 0.16014 0.16476 0.17970 0.18107 0.18497 0.19361 0.20174 0.21171 0.21874 0.22478 0.23520 0.25362 0.25821 0.26326 0.27512 0.28201 0.29873 0.30756 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6PZ 4 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 N 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15942 0.83091 0.83424 0.73424 0.93778 1.17024 0.89441 0.12252 0.36604 0.03541 1.15968 0.83050 0.87184 0.72154 0.94075 0.97714 1.02590 0.08645 0.17614 0.32135 1.15914 0.83130 0.82474 0.74074 0.96889 1.00106 1.16321 0.16830 0.27521 0.50224 1.15909 0.83141 0.81965 0.72046 1.06972 0.99564 1.08215 0.36032 0.23734 0.38120 1.17437 0.81421 0.73361 0.61460 0.78949 0.91562 0.91433 0.02825 0.18235 0.16368 1.17430 0.81415 0.72708 0.61328 0.85856 0.88865 0.91111 0.07456 0.15572 0.18366 1.17434 0.81425 0.72948 0.65498 0.87607 0.84340 0.90712 0.11458 0.12365 0.21063 1.17431 0.81432 0.73460 0.67890 0.90560 0.88205 0.88116 0.19589 0.17886 0.17027 1.17430 0.81434 0.73373 0.68896 0.93524 0.92417 0.81405 0.21708 0.21494 0.10518 1.17447 0.81458 0.78465 0.19006 0.88101 0.82183 0.81479 0.09417 0.05352 0.16275 0.50885 0.27975 0.51674 0.29612 0.51199 0.28768 0.51423 0.27356 0.51412 0.27533 0.51144 0.31232 0.51416 0.26360 0.50869 0.30815 0.51366 0.26949 0.51375 0.27255 0.50818 0.30724 0.51538 0.25345 0.49062 0.19251 0.49620 0.21342 0.49348 0.19873 0.49476 0.17169 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 26 N N N N C C C C C C H H H H H H H H H H H H H H H H -0.085208 -0.111296 -0.634844 -0.656981 -0.330500 -0.401072 -0.448502 -0.615967 -0.621987 0.208170 0.211403 0.187139 0.200331 0.212210 0.210558 0.176241 0.222236 0.183154 0.216852 0.213700 0.184579 0.231175 0.316877 0.290381 0.307793 0.333558 0.00000 -1.30189146e+00 -1.11644380e-01 -4.89938487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3091 -0.2838 -1.2453 3.5470 -49.2042 -60.5049 -61.3121 -2.1141 4.3173 -3.6686 7.8029 -3.4979 -4.3050 -2.1141 4.3173 -3.6686 -90.8795 -0.4327 -9.7075 -19.4345 -25.9552 -12.3092 -8.3530 1.4868 3.6441 14.4873 -2327.5332 -370.0824 -293.8063 90.7759 30.5630 52.2614 -13.9865 -26.0666 3.2540 -504.3830 -456.8570 -109.7727 -40.5206 -25.4278 18.1866 0 -456.6065899 8.004E-9 2.835E-5 5.8012494,-2.6005756,-3.2006738,-1.5717615,3.2097774,-2.7275016 C01 [X(C6H16N4)] -1.3018915 -0.1116444 -0.4899385 @ 0.000003413 0.000052441 0.000027522 0.000061269 0.000011075 0.000002773 0.000014370 -0.000013829 0.000043673 0.000009212 0.000018632 0.000004492 -0.000046344 -0.000027130 -0.000039789 -0.000031761 0.000032303 0.000007977 0.000035595 -0.000069648 0.000130785 0.000021464 -0.000045387 -0.000037551 0.000000115 -0.000003809 0.000019296 -0.000061204 0.000003633 -0.000062119 0.000008989 0.000000321 0.000001171 0.000006525 -0.000005119 -0.000003335 -0.000000881 -0.000002647 -0.000003961 0.000005894 -0.000001635 0.000003157 -0.000029286 0.000009176 -0.000022050 0.000012136 0.000040460 -0.000078155 -0.000001583 0.000000924 0.000007806 -0.000005100 0.000006993 0.000006549 -0.000002346 0.000002960 0.000001303 0.000004774 0.000001473 -0.000002256 0.000005010 0.000000237 -0.000001605 -0.000002179 -0.000001297 -0.000006879 -0.000007206 0.000006822 -0.000002385 0.000005643 0.000003852 -0.000011241 -0.000004258 0.000000787 0.000013274 -0.000002262 -0.000021589 0.000001548 128.091 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)(7,8)/CRV:6.3,9.2/rA:26NN2NNCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s1;s1;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000247145 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.091 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)(7,8)/CRV:6.3,9.2/rA:26NN2NNCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s1;s1;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24504.inp" -scrdir="/scratch/" chk=000247145-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 000247145 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 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000043 0.068873 0.023152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.100812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.6986396019 132 304 132 40 40 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 26 26 26 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 0 128.091 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)(7,8)/CRV:6.3,9.2/rA:26NN2NNCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s1;s1;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.414774 0.000000 6.361625 2.352045 0.000000 6.435186 2.434270 2.348107 0.000000 1.487315 3.038016 5.003325 4.955974 0.000000 2.530436 2.473602 4.790849 4.394524 1.540030 0.000000 3.890377 1.478702 3.708624 2.893872 2.553737 1.543158 0.000000 1.477175 5.389817 7.050230 7.222633 2.451233 3.824438 4.986464 0.000000 1.477769 4.778083 6.641771 7.071629 2.471910 3.094919 4.509698 2.437970 0.000000 5.579165 1.312058 1.406513 1.406775 4.140820 3.691464 2.410874 6.403096 6.022270 0.000000 2.169754 2.665548 4.270355 4.697824 1.118911 2.173606 2.771954 2.833503 2.733712 3.673606 0.000000 2.101702 3.406605 5.212050 4.842618 1.109043 2.162857 2.760803 2.559634 3.398557 4.279906 1.791611 0.000000 2.740186 3.430154 5.763563 5.030922 2.167648 1.107420 2.185541 4.026505 3.436000 4.558410 3.087031 2.507045 0.000000 2.832631 2.654490 4.894535 4.846077 2.189858 1.105710 2.152627 4.245605 2.828853 3.953381 2.527368 3.090402 1.789045 0.000000 4.684348 2.143182 4.182938 3.053459 3.497904 2.166209 1.114581 5.896393 5.180055 2.851579 3.807902 3.735493 2.447209 2.499029 0.000000 4.144124 2.167949 4.004893 2.741562 2.769884 2.180218 1.119469 5.010704 5.061204 2.676577 3.089079 2.508362 2.539496 3.079028 1.793303 0.000000 2.122262 5.559936 7.192779 7.088872 2.681579 4.029685 5.010648 1.105084 3.394343 6.456346 3.199854 2.309132 4.099602 4.691938 5.928103 4.790111 0.000000 2.182461 5.377561 6.723362 7.211811 2.792846 4.282689 5.274541 1.121465 2.784318 6.288754 2.720192 2.951353 4.725023 4.622477 6.275152 5.327683 1.799837 0.000000 2.122747 6.378313 8.088791 8.281476 3.407683 4.629646 5.921389 1.105487 2.664675 7.445323 3.836650 3.580293 4.685149 4.929038 6.756768 5.992301 1.788651 1.799599 0.000000 2.119391 5.878347 7.735222 8.153207 3.420340 4.064636 5.537631 2.645847 1.105148 7.124022 3.755910 4.210270 4.209674 3.805979 6.161016 6.038784 3.644114 3.082090 2.390983 0.000000 2.176078 4.672322 6.223097 7.016329 2.791583 3.555360 4.753666 2.789640 1.121143 5.832763 2.581714 3.747230 4.163426 3.199809 5.512377 5.352940 3.808421 2.670410 3.123440 1.802496 0.000000 2.129575 4.521731 6.520033 6.853183 2.737967 2.762897 4.184269 3.396263 1.102704 5.821473 3.075052 3.760928 3.043569 2.184164 4.652151 4.908557 4.228873 3.814544 3.650032 1.784170 1.798311 0.000000 6.050458 2.486011 1.019250 3.254929 4.821666 4.750876 3.953126 6.712317 6.150727 2.048323 3.946012 5.191938 5.806339 4.699197 4.524451 4.408163 6.993643 6.288691 7.703645 7.219034 5.597992 6.068307 0.000000 7.359806 3.199435 1.019662 2.580980 5.990263 5.671859 4.482057 8.067699 7.613096 2.099640 5.284979 6.175265 6.600943 5.739041 4.781768 4.749848 8.191722 7.737747 9.107270 8.708388 7.187396 7.435262 1.741133 0.000000 7.196814 3.297722 2.545626 1.017783 5.709696 5.309720 3.842192 7.851521 7.883840 2.110387 5.372663 5.491064 5.951461 5.799817 4.055313 3.544394 7.652296 7.757565 8.936189 8.963534 7.763970 7.743298 3.540194 2.526069 0.000000 6.313032 2.698265 3.281591 1.015937 4.868051 4.135546 2.607172 7.165614 7.044773 2.097836 4.842679 4.675734 4.569154 4.691566 2.551553 2.290316 6.956446 7.309405 8.190861 8.091208 7.150261 6.770058 4.110866 3.560280 1.743099 0.000000 C6H16N4 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 0 128.091 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)(7,8)/CRV:6.3,9.2/rA:26NN2NNCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s1;s1;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7055513 0.4650863 0.4501567 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= 4278 NPrTT= 21168 LenC2= 4000 LenP2D= 13628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -456.348740668541 -456.440402377375 -0.091661708834 -456.540618065422 -0.100215688047 -455.979804737997 0.560813327425 -456.538858065525 -0.559053327528 -456.606465277196 -0.067607211671 -456.606541071685 -0.000075794489 -456.606597733988 -0.000056662303 -456.606604715395 -0.000006981407 -456.606574875371 0.000029840024 -456.606574899641 -0.000000024271 -456.606574974845 -0.000000075204 -456.606575022288 -0.000000047443 -456.606575027485 -0.000000005197 -456.606575027567 -0.000000000082 -456.606575027569 -0.000000000003 -456.606575028 16 4.543094053340e+02 -2.148878394520e+03 6.952637745569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.30D+02 6.39D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 4.45D+01 1.96D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 1.11D-01 3.50D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 2.83D-05 6.04D-04. 34 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.62D-09 3.73D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 2.47D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.770 -4.958 90.073 -6.826 -1.636 78.404 177.806 -13.481 146.822 -20.204 -3.528 125.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746.800S 2018-01-28T20:30:41.000+01:00 -14.00687 -13.99591 -13.97068 -13.94805 -9.98661 -9.90832 -9.89510 -9.89379 -9.89238 -9.87104 -0.88178 -0.81548 -0.78802 -0.77787 -0.67853 -0.61852 -0.60703 -0.55082 -0.52377 -0.49453 -0.48359 -0.47001 -0.42037 -0.41165 -0.40940 -0.38978 -0.38451 -0.36558 -0.34208 -0.32925 -0.32716 -0.31083 -0.30595 -0.29028 -0.27949 -0.26948 -0.21628 -0.18472 -0.17290 -0.14103 0.02104 0.05009 0.08196 0.09171 0.10974 0.11183 0.12005 0.12935 0.13412 0.13990 0.14960 0.16013 0.16476 0.17970 0.18107 0.18497 0.19361 0.20175 0.21171 0.21874 0.22478 0.23520 0.25364 0.25822 0.26335 0.27513 0.28202 0.29876 0.30758 0.33283 0.34286 0.36340 0.37366 0.38272 0.38764 0.39364 0.40000 0.41314 0.42812 0.43395 0.45107 0.46073 0.48824 0.50026 0.50564 0.53902 0.56209 0.56867 0.60153 0.64162 0.70147 0.71960 0.74269 0.77343 0.80194 0.81032 0.85635 0.87368 0.90385 0.92262 0.93551 0.94788 0.96425 0.98830 1.01555 1.03035 1.03848 1.07423 1.08010 1.08942 1.10874 1.14007 1.14615 1.18544 1.24998 1.27067 1.28472 1.32068 1.39064 1.42635 1.47447 1.53369 22.39976 22.51791 22.57606 22.60991 22.63781 22.68968 31.42784 31.49552 31.54789 31.57274 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 26 N N N N C C C C C C H H H H H H H H H H H H H H H H -0.085170 -0.111400 -0.634802 -0.657063 -0.330445 -0.401000 -0.448600 -0.616009 -0.622093 0.208363 0.211384 0.187117 0.200318 0.212202 0.210569 0.176272 0.222236 0.183162 0.216865 0.213716 0.184608 0.231204 0.316861 0.290370 0.307781 0.333554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C C C C C -0.085170 -0.111400 -0.027571 -0.015728 0.068056 0.011519 -0.061759 0.006255 0.007435 0.208363 0.00000 -1.31317167e+00 8.53727104e-02 4.64616928e-01 1.22769912e+02 -4.95816987e+00 9.00725609e+01 -6.82624027e+00 -1.63560005e+00 7.84040225e+01 -10.1640 -4.7879 0.0004 0.0007 0.0008 5.6546 24.6150 38.1090 56.3015 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 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|A|A|A 24.1927 37.2252 56.2811 116.4338 168.7983 181.5252 227.0812 236.6988 255.4675 262.2293 338.4807 361.5509 395.5647 406.2231 415.6790 424.0333 463.3672 499.4464 556.5989 575.1065 675.7097 770.6931 805.1549 856.6885 902.3206 962.8234 1029.6726 1031.7565 1033.2719 1034.3673 1072.8100 1089.7869 1099.9774 1138.4476 1160.2297 1182.7741 1229.1594 1240.2814 1261.0381 1296.7527 1326.3453 1348.2725 1375.2578 1405.1653 1417.2159 1439.8344 1452.8905 1456.3898 1460.9796 1467.6161 1476.4406 1479.5795 1486.7927 1600.2818 1613.0409 1670.2948 2835.5833 2849.3326 2858.8497 2876.6273 2923.5513 2993.0962 2997.9246 3011.3604 3026.1874 3061.4693 3070.9004 3086.7594 3518.8022 3547.2971 3667.0408 3693.1011 4.0001 2.7913 3.2970 2.1456 3.1031 3.2135 1.7811 1.2731 1.3157 1.8728 2.3265 1.2690 1.3024 2.4449 1.7286 1.1730 2.0747 2.7652 1.9725 1.7306 4.8499 1.4214 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