Gaussian 09 GINC-KIMIK2032 CBGUSER 000252115 EM64L-G09RevD.01 8-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 170.10449999999997 0 1 AuxInfo=1/0/N:12,10,13,11,7,6,8,9,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NNN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s6;s1s4s6;s2s3s4;s7;s5s7;s10;s5s12;s6;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29955.inp" -scrdir="/scratch/" chk=000252115.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 000252115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 12 12 13 8 9 6 9 15 8 9 16 11 13 7 8 14 10 11 12 17 18 13 19 20 1.1992 1.2044 1.4946 1.421 1.0166 1.422 1.4404 1.0172 1.3563 1.3579 1.5016 1.5557 1.1256 1.4036 1.4102 1.3952 1.0913 1.0978 1.406 1.0887 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 8 8 9 11 3 3 3 7 7 8 6 6 10 1 1 4 2 2 3 7 7 12 5 5 7 10 10 13 5 5 12 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 15 15 9 16 16 13 7 8 14 8 14 14 10 11 11 4 6 6 3 4 4 12 17 17 7 18 18 13 19 19 12 20 20 110.9539 118.6675 120.4524 112.5193 124.5573 122.7555 118.3029 113.246 103.2909 108.0659 111.8582 111.4163 108.5465 121.6824 119.969 118.3486 124.9466 129.2866 105.7638 127.6013 125.7943 106.5491 119.3703 120.4805 120.1487 122.6372 115.806 121.5566 118.7847 120.7599 120.4549 122.5552 116.0122 121.4325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 15 15 15 6 6 15 15 9 9 16 16 8 8 16 16 13 13 11 11 3 3 8 8 14 14 3 3 7 7 14 14 6 6 11 11 6 6 10 10 7 7 17 17 10 10 19 19 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 8 14 7 8 14 2 4 2 4 1 6 1 6 2 3 2 3 7 18 12 20 10 11 10 11 10 11 1 4 1 4 1 4 12 17 12 17 5 18 5 18 13 19 13 19 5 20 5 20 -111.3479 9.8387 124.7258 34.5364 155.723 -89.3899 173.6307 -8.973 28.4412 -154.1624 -177.5523 1.8716 -2.163 177.2609 -178.2886 4.2545 6.2264 -171.2305 0.2812 -179.5907 -0.0495 179.8747 60.1342 -119.8731 -56.0911 123.9016 -177.7912 2.2016 172.5332 -6.8568 -65.3454 115.2647 57.9916 -121.3984 -179.7183 0.519 0.2889 -179.4739 179.6037 -0.5317 -0.4033 179.4613 -0.0755 -179.8179 179.688 -0.0543 -0.0502 -179.9705 179.6929 -0.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 120 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= 4278 NPrTT= 22449 LenC2= 4013 LenP2D= 14345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.52D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00334 0.00537 0.01201 0.01266 0.01488 0.02001 0.02052 0.02086 0.02088 0.02113 0.02203 0.02379 0.02879 0.04479 0.05361 0.05742 0.07011 0.13561 0.15622 0.15940 0.15985 0.16002 0.16004 0.16060 0.20990 0.21982 0.22868 0.23212 0.23483 0.24861 0.24996 0.25615 0.27601 0.31052 0.31510 0.32217 0.33927 0.33966 0.34681 0.34998 0.37910 0.38747 0.40425 0.40921 0.43383 0.44763 0.44836 0.45481 0.46253 0.51915 0.52767 0.88813 1.03909 RFO step: Lambda=-2.44706609D-07. 1 2 3 0.00204127 0.00000197 0.00000000 0.00000401 0.00000379 0.00000379 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.36018 2.36467 2.77780 2.62852 1.92386 2.64105 2.70922 1.92815 2.57873 2.58046 2.88061 2.96144 2.09546 2.67659 2.67679 2.66578 2.07087 2.07366 2.67414 2.06799 2.07058 1.99069 2.17058 2.12124 1.98403 2.17213 2.12693 2.04709 2.00370 1.77541 1.94734 1.96557 1.90199 1.86303 2.12696 2.09522 2.06070 2.22911 2.21258 1.84148 2.24782 2.20233 1.83304 2.07620 2.09877 2.10819 2.15947 2.02019 2.10352 2.07286 2.11340 2.09693 2.15005 2.02201 2.11112 -2.12969 -0.00193 1.97869 1.05103 -3.10439 -1.12377 -3.13397 0.01031 -0.03028 3.11400 -3.12063 0.01472 0.00663 -3.14122 3.12831 -0.01588 0.00064 3.13963 0.00044 -3.13666 -0.00310 -3.14153 0.61825 -2.55040 -1.40264 1.71190 2.81672 -0.35192 3.12793 -0.00749 -1.00136 2.14640 1.08521 -2.05021 3.11369 -0.03519 -0.00137 3.13294 -3.11380 0.02310 0.00176 3.13866 -0.00105 3.14118 -3.13532 0.00690 0.00344 -3.14147 -3.13878 -0.00050 -0.00004 -0.00006 0.00002 -0.00011 -0.00002 -0.00007 0.00017 -0.00003 -0.00005 0.00001 0.00002 0.00001 0.00001 -0.00012 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00007 0.00002 0.00007 -0.00009 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00007 0.00007 -0.00009 -0.00001 -0.00003 -0.00006 -0.00009 0.00000 -0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00014 0.00003 -0.00004 -0.00005 0.00010 0.00000 0.00009 0.00002 -0.00001 -0.00018 0.00003 0.00005 0.00009 -0.00013 0.00003 0.00000 -0.00001 0.00001 -0.00008 0.00002 0.00007 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00056 0.00040 0.00046 -0.00102 -0.00119 -0.00113 -0.00075 -0.00025 0.00079 0.00129 0.00045 0.00027 0.00018 0.00000 0.00045 -0.00003 0.00071 0.00023 0.00031 -0.00033 -0.00003 -0.00027 -0.00133 -0.00144 -0.00129 -0.00140 -0.00126 -0.00137 -0.00056 -0.00038 -0.00054 -0.00036 -0.00057 -0.00040 0.00013 0.00021 0.00024 0.00032 -0.00031 0.00035 -0.00042 0.00025 0.00001 0.00000 -0.00007 -0.00008 -0.00012 0.00013 -0.00011 0.00014 -0.00004 -0.00005 -0.00001 -0.00029 -0.00006 -0.00020 0.00048 -0.00006 -0.00009 0.00002 0.00010 0.00004 0.00002 -0.00030 0.00004 0.00003 -0.00002 -0.00001 -0.00012 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00017 0.00050 -0.00034 0.00003 -0.00001 0.00002 0.00010 -0.00031 -0.00005 0.00028 -0.00002 -0.00004 0.00004 0.00028 -0.00035 0.00008 0.00032 -0.00038 0.00006 0.00000 0.00031 -0.00032 -0.00004 0.00000 0.00004 0.00004 -0.00004 0.00001 -0.00007 -0.00004 0.00010 0.00075 0.00038 0.00075 0.00115 0.00078 0.00115 0.00021 -0.00015 -0.00018 -0.00054 0.00039 0.00042 -0.00030 -0.00028 -0.00054 -0.00019 0.00013 0.00048 0.00005 -0.00040 0.00050 -0.00006 -0.00159 -0.00222 -0.00139 -0.00202 -0.00152 -0.00214 -0.00043 -0.00046 -0.00059 -0.00062 -0.00066 -0.00069 -0.00059 -0.00065 0.00003 -0.00003 0.00029 0.00076 -0.00031 0.00016 0.00047 0.00009 0.00053 0.00015 -0.00077 -0.00019 -0.00039 0.00019 0.00003 0.00003 -0.00010 -0.00030 -0.00009 -0.00026 0.00039 -0.00007 -0.00010 0.00004 0.00017 0.00002 0.00000 -0.00032 0.00007 0.00004 -0.00002 -0.00002 -0.00014 -0.00003 0.00000 -0.00006 0.00013 -0.00002 -0.00021 0.00044 -0.00024 0.00003 0.00007 0.00005 0.00009 -0.00049 -0.00002 0.00033 0.00008 -0.00017 0.00007 0.00028 -0.00036 0.00009 0.00023 -0.00036 0.00013 -0.00002 0.00030 -0.00027 -0.00006 0.00002 0.00005 0.00005 -0.00005 0.00000 -0.00006 -0.00004 0.00010 0.00131 0.00078 0.00121 0.00013 -0.00041 0.00003 -0.00054 -0.00040 0.00061 0.00075 0.00084 0.00069 -0.00013 -0.00028 -0.00009 -0.00022 0.00084 0.00071 0.00036 -0.00072 0.00047 -0.00033 -0.00293 -0.00366 -0.00268 -0.00342 -0.00277 -0.00351 -0.00099 -0.00084 -0.00113 -0.00098 -0.00123 -0.00108 -0.00045 -0.00044 0.00028 0.00029 -0.00002 0.00111 -0.00073 0.00040 0.00048 0.00009 0.00047 0.00007 -0.00090 -0.00006 -0.00050 0.00034 2.36021 2.36470 2.77770 2.62823 1.92377 2.64079 2.70960 1.92809 2.57862 2.58050 2.88078 2.96146 2.09546 2.67627 2.67686 2.66582 2.07084 2.07364 2.67400 2.06796 2.07059 1.99063 2.17071 2.12121 1.98382 2.17257 2.12669 2.04712 2.00377 1.77546 1.94743 1.96508 1.90197 1.86335 2.12704 2.09506 2.06077 2.22939 2.21221 1.84156 2.24805 2.20196 1.83317 2.07618 2.09906 2.10792 2.15941 2.02021 2.10357 2.07291 2.11335 2.09693 2.14999 2.02197 2.11122 -2.12838 -0.00115 1.97990 1.05116 -3.10479 -1.12374 -3.13451 0.00991 -0.02967 3.11475 -3.11979 0.01540 0.00650 -3.14150 3.12822 -0.01610 0.00148 3.14034 0.00080 -3.13738 -0.00263 3.14133 0.61532 -2.55406 -1.40532 1.70848 2.81395 -0.35544 3.12694 -0.00833 -1.00249 2.14542 1.08398 -2.05129 3.11323 -0.03563 -0.00109 3.13323 -3.11382 0.02421 0.00103 3.13906 -0.00057 3.14126 -3.13486 0.00697 0.00255 -3.14152 -3.13928 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000034 0.007524 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.693397e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 12 12 13 8 9 6 9 15 8 9 16 11 13 7 8 14 10 11 12 17 18 13 19 20 1.249 1.2513 1.4699 1.391 1.0181 1.3976 1.4337 1.0203 1.3646 1.3655 1.5244 1.5671 1.1089 1.4164 1.4165 1.4107 1.0959 1.0973 1.4151 1.0943 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 8 8 9 11 3 3 3 7 7 8 6 6 10 1 1 4 2 2 3 7 7 12 5 5 7 10 10 13 5 5 12 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 15 15 9 16 16 13 7 8 14 8 14 14 10 11 11 4 6 6 3 4 4 12 17 17 7 18 18 13 19 19 12 20 20 114.0581 124.3652 121.538 113.6767 124.454 121.8641 117.2896 114.8037 101.7236 111.5743 112.619 108.9761 106.7435 121.8657 120.0475 118.0693 127.7187 126.7714 105.5089 128.7905 126.1841 105.0252 118.9576 120.2505 120.7906 123.7284 115.7484 120.5227 118.766 121.0887 120.1452 123.1887 115.8528 120.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 9 9 9 15 15 15 6 6 15 15 9 9 16 16 8 8 16 16 13 13 11 11 3 3 8 8 14 14 3 3 7 7 14 14 6 6 11 11 6 6 10 10 7 7 17 17 10 10 19 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 11 11 13 13 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 8 14 7 8 14 2 4 2 4 1 6 1 6 2 3 2 3 7 18 12 20 10 11 10 11 10 11 1 4 1 4 1 4 12 17 12 17 5 18 5 18 13 19 13 19 5 20 5 -122.0224 -0.1104 113.3707 60.2196 -177.8683 -64.3873 -179.5634 0.5907 -1.7348 178.4193 -178.7987 0.8431 0.3796 -179.9786 179.2388 -0.9101 0.0366 179.8877 0.0253 -179.7174 -0.1775 180.0036 35.4228 -146.1272 -80.3652 98.0848 161.3863 -20.1638 179.2171 -0.4292 -57.3739 122.9798 62.178 -117.4683 178.401 -2.0161 -0.0784 179.5045 -178.4074 1.3236 0.1007 179.8317 -0.0603 179.9761 -179.6408 0.3955 0.1972 -179.9928 -179.8388 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,10,13,11,7,6,8,9,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NNN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s6;s1s4s6;s2s3s4;s7;s5s7;s10;s5s12;s6;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.625719 0.000000 3.566930 2.357636 0.000000 2.326726 2.356862 2.293478 0.000000 5.065064 6.801351 4.743839 5.822834 0.000000 2.494177 3.569921 1.494616 2.375775 3.785541 0.000000 3.159940 4.488231 2.502085 3.420348 2.427142 1.501643 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0.23478 -0.17147 -0.48584 0.01046 -0.77588 0.36194 -0.55558 -1.64702 -0.50097 0.92389 0.36711 -0.30992 -0.21595 -0.53167 -0.09617 0.29689 -0.42704 1.60835 1.06195 -1.34484 -0.54434 0.47426 -1.66884 -0.98751 -0.48914 1.73971 0.00758 0.69493 -0.03631 -0.12556 -0.45532 -0.48770 0.30198 -0.29551 -0.52515 -0.82847 0.80672 -0.02285 0.62196 -0.07000 -0.01429 0.89744 0.16294 -0.67410 -0.11994 0.15372 -2.05951 -1.71074 0.20957 -0.62396 2.87213 -0.79919 0.84610 -0.91315 -1.74816 -0.21327 -0.13183 -0.11764 0.03732 0.03311 -0.07843 0.05629 -0.00410 0.07852 -0.00993 -0.00642 -0.04743 -0.11137 -0.00535 -0.00401 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13245 0.85920 0.97804 0.81871 1.21510 1.07120 1.12509 0.39389 0.20057 0.34930 1.13244 0.85924 0.97507 0.81844 1.10001 1.13770 1.17903 0.29647 0.29511 0.38533 1.15924 0.83111 0.82806 0.74313 1.00171 0.97418 1.11160 0.21425 0.15993 0.34521 1.15920 0.83109 0.83104 0.71568 1.03245 0.99796 1.07993 0.26028 0.15773 0.36619 1.15977 0.83034 0.89258 0.73214 1.08296 0.85237 0.98854 0.12765 0.21790 0.10411 1.17431 0.81399 0.72610 0.70477 0.87338 0.81302 0.93238 0.03377 0.05249 0.24285 1.17434 0.81398 0.75635 0.36625 0.90049 0.81716 0.89671 -0.18767 0.12756 -0.17048 1.17452 0.81405 0.79224 0.22604 0.82139 0.86502 0.81238 0.10525 0.08474 0.13217 1.17446 0.81442 0.79369 0.12568 0.85208 0.84823 0.81124 0.12406 0.11497 0.17009 1.17437 0.81401 0.75698 0.53256 0.94910 0.78664 0.89054 0.09406 0.18405 0.11412 1.17440 0.81405 0.76274 0.55762 0.87626 0.79840 0.91693 0.16581 0.21082 0.21730 1.17438 0.81411 0.75838 0.50547 0.92031 0.79711 0.90918 -0.07303 0.21793 0.16506 1.17443 0.81419 0.77004 0.50201 0.96761 0.77279 0.84235 0.16489 0.18916 0.13236 0.50169 0.23593 0.49105 0.18642 0.48296 0.16625 0.51590 0.22761 0.51532 0.22900 0.51520 0.24386 0.51457 0.23562 0.7282 -1.3429 -0.6672 1.6670 -85.6890 -84.2782 -68.3767 -11.2399 -4.1887 3.2658 -6.2411 -4.8302 11.0713 -11.2399 -4.1887 3.2658 5.3125 -16.8035 -4.5550 20.1968 26.1571 -41.1637 -4.1220 -1.6181 9.9359 8.9406 -2330.6183 -618.8274 -343.1864 -189.2410 -76.8932 14.1202 -3.1615 0.8703 3.5321 -519.8638 -419.8793 -137.3374 -7.4431 -15.5933 -6.1070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,10,13,11,7,6,8,9,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NNN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s6;s1s4s6;s2s3s4;s7;s5s7;s10;s5s12;s6;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.720934 0.000000 3.575224 2.383569 0.000000 2.376741 2.395717 2.241442 0.000000 4.727808 7.119929 4.919817 5.820425 0.000000 2.521730 3.614824 1.469948 2.362286 3.827755 0.000000 3.143082 4.678876 2.522779 3.498963 2.452585 1.524354 0.000000 1.248955 3.566003 2.356434 1.397584 4.678192 1.567129 2.572366 0.000000 3.575900 1.251331 1.390955 1.433655 5.995673 2.400530 3.543344 2.370199 0.000000 3.975704 4.734294 2.992738 3.920395 2.842992 2.570896 1.416391 3.349896 3.802701 0.000000 3.656104 6.016445 3.758295 4.657650 1.364603 2.548030 1.416496 3.484214 4.844060 2.429141 0.000000 4.989862 6.089294 4.372712 5.263306 2.445947 3.850741 2.435349 4.590707 5.204009 1.410671 2.765945 0.000000 5.268761 7.124669 5.134891 6.042387 1.365521 4.300195 2.777425 5.098928 6.115168 2.431829 2.331412 1.415093 0.000000 2.841828 4.269647 2.142207 3.060911 3.988721 1.108869 2.156974 2.164884 3.113253 3.445063 2.630393 4.580848 4.752393 0.000000 4.543011 2.709677 1.018065 3.215543 5.143371 2.210577 2.944516 3.349904 2.110122 3.272192 4.081271 4.535704 5.299778 2.652237 0.000000 2.742851 2.714848 3.213465 1.020333 6.663232 3.355552 4.422710 2.146584 2.154273 4.743461 5.543649 6.029358 6.842460 3.998773 4.146675 0.000000 4.197681 3.976090 2.715053 3.543486 3.938827 2.795234 2.184253 3.381499 3.237315 1.095856 3.430413 2.184853 3.434658 3.821686 2.985976 4.288426 0.000000 3.636798 6.369242 4.084709 4.888892 2.089810 2.762667 2.188486 3.616808 5.163189 3.433567 1.097335 3.862733 3.307022 2.402726 4.432906 5.756836 4.353835 0.000000 5.824587 6.496195 5.065422 5.892177 3.423453 4.752196 3.438111 5.396841 5.760370 2.186737 3.859557 1.094331 2.180693 5.566355 5.165287 6.578607 2.536728 4.955848 0.000000 6.245404 8.161334 6.210920 7.100638 2.090477 5.394500 3.872568 6.155644 7.181513 3.434921 3.306115 2.190498 1.095706 5.814309 6.330748 7.870106 4.357648 4.173886 2.528313 0.000000 1.6780124 0.5090199 0.4429041 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= 143 143 143 143 143 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 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= 4278 NPrTT= 22449 LenC2= 4000 LenP2D= 14274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.742554075701 -622.538858709484 0.203695366217 -622.917250527538 -0.378391818054 -622.983906036557 -0.066655509019 -622.991004174533 -0.007098137976 -622.993370202270 -0.002366027737 -622.993631193811 -0.000260991541 -622.993647509000 -0.000016315189 -622.993650336098 -0.000002827098 -622.993571922250 0.000078413849 -622.993571483817 0.000000438433 -622.993572214159 -0.000000730342 -622.993572232663 -0.000000018504 -622.993572251576 -0.000000018913 -622.993572254216 -0.000000002639 -622.993572254258 -0.000000000043 -622.993572254282 -0.000000000024 -622.993572254281 0.000000000001 -622.993572254 18 6.206198779227e+02 -2.949667211553e+03 9.583751751640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86499846e-01 -5.28357094e-01 -2.62483009e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021261368 0.070843528 -0.020706124 -0.046034876 -0.051731980 -0.012474852 -0.000389565 0.016217846 -0.021651578 0.016469323 -0.005886868 0.016273073 0.010044359 0.002560896 0.005745885 -0.012948863 0.000707753 0.017261178 0.002869168 0.006046549 0.009340422 -0.032565105 -0.066949809 0.015683530 0.041015365 0.045258602 0.017289884 -0.006833341 -0.002671027 -0.004711331 0.001443197 -0.000063017 0.000344547 0.005078701 -0.003910177 -0.006851526 0.006362258 -0.000239617 0.000776893 0.003469476 -0.002382625 -0.011966071 -0.003445480 -0.005213650 0.003148019 -0.001568012 0.000101673 -0.001940961 -0.002897653 -0.000892014 -0.001938492 -0.001403074 -0.000182772 -0.000534473 0.001340396 -0.001740287 -0.003176231 -0.001267642 0.000126996 0.000088210 0.070843528 0.019649203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.005770624889 -623.005822142157 -0.000051517268 -623.005812404654 0.000009737504 -623.005823492834 -0.000011088181 -623.005823805388 -0.000000312554 -623.005823833637 -0.000000028249 -623.005823835750 -0.000000002114 -623.005823835868 -0.000000000117 -623.005823835911 -0.000000000044 -623.005823835904 0.000000000007 -623.005823836 10 6.202018612891e+02 -2.934685365266e+03 9.511941349656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778197 -18.766876 -14.069474 -14.058133 -14.015926 -10.061310 -10.044698 -9.993767 -9.954788 -9.953184 -9.951366 -9.944088 -9.936062 -1.007143 -0.982174 -0.919639 -0.882136 -0.851509 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.85913 0.98120 0.84298 1.21908 1.04548 1.10615 0.40278 0.21954 0.37663 1.13253 0.85917 0.97806 0.84128 1.08425 1.16668 1.12789 0.29494 0.34557 0.39231 1.15909 0.83124 0.81631 0.72708 1.00460 0.99933 1.12642 0.19038 0.19895 0.36258 1.15917 0.83110 0.83202 0.70832 1.02933 0.99141 1.10041 0.21114 0.14746 0.38812 1.15982 0.83029 0.89571 0.74327 1.06020 0.91013 0.93733 0.11239 0.21639 0.12819 1.17430 0.81402 0.72805 0.68575 0.86992 0.80006 0.94995 0.02991 0.02170 0.22449 1.17438 0.81399 0.75609 0.38667 0.88581 0.84273 0.86546 -0.18330 0.05043 -0.08634 1.17456 0.81412 0.79193 0.24276 0.82088 0.87290 0.78136 0.10555 0.08356 0.13856 1.17449 0.81444 0.79337 0.11526 0.85430 0.83760 0.80388 0.11165 0.14018 0.16590 1.17440 0.81404 0.75661 0.54220 0.94039 0.81981 0.84708 0.09391 0.18726 0.13306 1.17441 0.81407 0.76227 0.56213 0.87076 0.83313 0.88198 0.16494 0.20270 0.21844 1.17440 0.81414 0.75815 0.50904 0.91218 0.82840 0.87074 -0.06483 0.19366 0.18444 1.17445 0.81420 0.77059 0.50264 0.96395 0.79235 0.81907 0.16328 0.17614 0.14587 0.50821 0.22426 0.48591 0.17940 0.48106 0.16298 0.51261 0.22771 0.51547 0.23301 0.51281 0.25060 0.51542 0.23642 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.185522 -0.222673 -0.415972 -0.398492 0.006277 -0.298145 0.494081 0.173805 0.188935 -0.308769 -0.484825 -0.180329 -0.322515 0.267532 0.334690 0.355964 0.259686 0.251524 0.236583 0.248162 0.00000 1.55046783e-01 -8.70579999e-01 5.18047745e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3941 -2.2128 0.1317 2.2515 -87.3878 -83.3395 -67.8945 -12.9634 -6.0936 0.7170 -7.8472 -3.7989 11.6461 -12.9634 -6.0936 0.7170 25.0863 -31.8593 3.2261 11.9629 23.8855 -30.6709 -5.3121 -3.8637 5.7274 13.8552 -2550.0089 -661.5766 -280.4585 -254.9666 -79.1928 2.7022 -40.3365 12.1758 -30.0868 -544.8227 -424.8506 -125.8798 -36.9048 -10.3047 -13.4370 0 -623.0058238 5.736E-9 7.576E-5 -5.834234,-2.8243584,8.6585924,-9.6379986,-4.5304399,0.5330585 C01 [X(C8H7N3O2)] 0.1550468 -0.87058 0.0518048 @ 0.000027432 -0.000040584 0.000055009 0.000014963 0.000087323 -0.000026056 -0.000082295 0.000002444 -0.000042341 0.000060673 0.000278760 -0.000097249 -0.000051608 -0.000004706 0.000016999 -0.000037380 0.000059198 0.000043030 0.000068472 -0.000118515 -0.000094212 -0.000069185 -0.000037582 -0.000103899 0.000077052 -0.000269903 0.000170689 -0.000082938 0.000096810 0.000124437 0.000034339 0.000094476 -0.000069695 0.000024922 0.000038085 -0.000006275 -0.000015148 -0.000097843 -0.000002981 0.000021802 -0.000018312 0.000016902 -0.000006461 0.000022400 -0.000013336 -0.000019455 -0.000053775 0.000028736 0.000032600 -0.000025149 -0.000018889 0.000009657 -0.000033332 0.000023862 -0.000009576 0.000007171 0.000001294 0.000002135 0.000013035 -0.000006025 170.10449999999997 AuxInfo=1/0/N:12,10,13,11,7,6,8,9,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NNN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s6;s1s4s6;s2s3s4;s7;s5s7;s10;s5s12;s6;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000252115 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:12,10,13,11,7,6,8,9,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NNN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s6;s1s4s6;s2s3s4;s7;s5s7;s10;s5s12;s6;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30596.inp" -scrdir="/scratch/" chk=000252115-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 000252115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 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| 0.000379 0.000088 0.008001 0.003362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.579116e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.2835514310 144 340 144 46 46 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 0 170.10449999999997 AuxInfo=1/0/N:12,10,13,11,7,6,8,9,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NNN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s6;s1s4s6;s2s3s4;s7;s5s7;s10;s5s12;s6;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.720934 0.000000 3.575224 2.383568 0.000000 2.376741 2.395717 2.241442 0.000000 4.727808 7.119929 4.919817 5.820425 0.000000 2.521730 3.614823 1.469948 2.362285 3.827756 0.000000 3.143082 4.678875 2.522779 3.498962 2.452586 1.524354 0.000000 1.248956 3.566002 2.356433 1.397583 4.678193 1.567128 2.572365 0.000000 3.575900 1.251331 1.390954 1.433655 5.995673 2.400529 3.543343 2.370198 0.000000 3.975704 4.734294 2.992738 3.920395 2.842992 2.570897 1.416391 3.349896 3.802701 0.000000 3.656105 6.016444 3.758295 4.657649 1.364603 2.548031 1.416497 3.484214 4.844059 2.429140 0.000000 4.989862 6.089294 4.372712 5.263305 2.445948 3.850742 2.435349 4.590708 5.204008 1.410671 2.765946 0.000000 5.268761 7.124669 5.134891 6.042386 1.365521 4.300195 2.777425 5.098927 6.115168 2.431828 2.331411 1.415093 0.000000 2.841829 4.269647 2.142206 3.060910 3.988722 1.108868 2.156973 2.164884 3.113252 3.445062 2.630393 4.580849 4.752393 0.000000 4.543011 2.709677 1.018065 3.215543 5.143371 2.210577 2.944516 3.349904 2.110121 3.272192 4.081271 4.535705 5.299778 2.652237 0.000000 2.742852 2.714848 3.213465 1.020334 6.663233 3.355552 4.422710 2.146584 2.154273 4.743462 5.543649 6.029358 6.842459 3.998773 4.146675 0.000000 4.197681 3.976089 2.715053 3.543486 3.938828 2.795234 2.184253 3.381499 3.237314 1.095856 3.430414 2.184853 3.434658 3.821686 2.985976 4.288426 0.000000 3.636798 6.369243 4.084710 4.888892 2.089810 2.762668 2.188488 3.616809 5.163188 3.433568 1.097335 3.862734 3.307023 2.402727 4.432907 5.756836 4.353836 0.000000 5.824587 6.496195 5.065423 5.892177 3.423453 4.752196 3.438112 5.396842 5.760370 2.186738 3.859557 1.094331 2.180693 5.566356 5.165288 6.578607 2.536729 4.955849 0.000000 6.245404 8.161334 6.210920 7.100638 2.090477 5.394500 3.872568 6.155644 7.181513 3.434921 3.306115 2.190498 1.095706 5.814309 6.330748 7.870106 4.357648 4.173887 2.528313 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:12,10,13,11,7,6,8,9,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NNN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s6;s1s4s6;s2s3s4;s7;s5s7;s10;s5s12;s6;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.6780124 0.5090199 0.4429042 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= 22449 LenC2= 4000 LenP2D= 14274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.746702648389 -622.440870619177 0.305832029212 -622.816500348988 -0.375629729810 -623.000763586982 -0.184263237995 -623.002566542455 -0.001802955473 -623.005248611337 -0.002682068882 -623.005724711069 -0.000476099732 -623.005789275858 -0.000064564790 -623.005807626145 -0.000018350287 -623.005809375897 -0.000001749751 -623.005815088874 -0.000005712977 -623.005815148856 -0.000000059983 -623.005815248686 -0.000000099830 -623.005815298468 -0.000000049782 -623.005815317476 -0.000000019008 -623.005815318791 -0.000000001314 -623.005815318847 -0.000000000056 -623.005815318839 0.000000000008 -623.005815318849 -0.000000000010 -623.005815319 19 6.202019204660e+02 -2.934685549256e+03 9.511942620397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 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= 7.16D-15 1.59D-09 XBig12= 2.58D+02 6.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 8.41D+01 1.46D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 4.96D-01 8.10D-02. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 6.67D-04 2.28D-03. 52 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.76D-07 4.08D-05. 11 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.78D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 5.15D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.718 9.575 98.977 1.165 9.917 73.432 260.326 43.870 209.405 5.164 31.159 136.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT731.200S Thu Feb 8 05:07:07 2018 -18.77819 -18.76687 -14.06947 -14.05814 -14.01593 -10.06131 -10.04469 -9.99376 -9.95479 -9.95318 -9.95135 -9.94409 -9.93606 -1.00714 -0.98217 -0.91964 -0.88214 -0.85151 -0.76424 -0.72806 -0.68084 -0.61939 -0.60207 -0.59221 -0.56935 -0.49843 -0.49315 -0.48137 -0.46972 -0.44772 -0.43276 -0.41619 -0.39632 -0.39373 -0.38297 -0.37472 -0.37109 -0.36539 -0.34369 -0.28057 -0.26809 -0.26431 -0.25505 -0.24718 -0.23486 -0.21609 -0.08209 -0.07960 -0.06650 -0.00963 0.03177 0.05445 0.06254 0.08132 0.09095 0.09399 0.11070 0.12155 0.12876 0.13162 0.14582 0.16568 0.18073 0.18835 0.19500 0.20332 0.22127 0.22906 0.24629 0.26222 0.27332 0.28140 0.28898 0.29746 0.30668 0.32317 0.32800 0.33330 0.34065 0.34976 0.36216 0.36595 0.38708 0.39114 0.41284 0.41698 0.42652 0.43323 0.45132 0.47180 0.48813 0.49901 0.53174 0.53631 0.55672 0.57223 0.59321 0.60480 0.62214 0.63105 0.63918 0.67629 0.68563 0.72563 0.75109 0.77163 0.77517 0.78409 0.80473 0.82707 0.83594 0.85453 0.87112 0.89615 0.91235 0.94672 0.95858 0.97382 0.99043 1.05167 1.10127 1.15465 1.15651 1.22201 1.25547 1.34139 1.36857 1.44556 1.47598 1.61752 1.66000 22.27360 22.35970 22.42333 22.49065 22.56745 22.58588 22.63700 22.70291 31.41195 31.47025 31.50370 41.51023 41.51697 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 O N N N C C C C C C C C H H H H H H H -0.185546 -0.222688 -0.416071 -0.398556 0.006307 -0.298002 0.494242 0.173863 0.188977 -0.308877 -0.484962 -0.180275 -0.322538 0.267475 0.334687 0.355974 0.259734 0.251531 0.236564 0.248162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.185546 -0.222688 -0.081383 -0.042583 0.006307 -0.030527 0.494242 0.173863 0.188977 -0.049143 -0.233431 0.056288 -0.074376 0.00000 1.46727690e-01 -8.38158873e-01 2.46292684e-01 1.42717751e+02 9.57507942e+00 9.89774959e+01 1.16524947e+00 9.91686339e+00 7.34317708e+01 -10.2268 -2.5923 0.0006 0.0006 0.0007 5.3520 26.3532 60.8623 86.5171 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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