Gaussian 09 GINC-KIMIK2033 CBGUSER 000268948 EM64L-G09RevD.01 28-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 160.1311 0 1 AuxInfo=1/0/N:12,10,9,13,8,11,6,5,3,4,7,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s2s9;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32295.inp" -scrdir="/scratch/" chk=000268948.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 000268948 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 12 12 12 13 7 24 25 11 13 4 5 9 6 11 7 10 8 12 8 14 13 15 16 17 18 19 20 21 22 23 1.4131 1.0092 1.0092 1.3305 1.3887 1.4246 1.428 1.4352 1.435 1.4362 1.3984 1.4957 1.3752 1.4946 1.4326 1.0877 1.3741 1.0902 1.101 1.0979 1.1001 1.0978 1.1 1.1004 1.0985 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 24 11 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 6 6 7 3 3 13 5 5 5 16 16 17 2 2 4 6 6 6 20 20 21 2 2 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 24 25 25 13 5 9 9 6 11 11 7 10 10 8 12 12 5 8 8 7 14 14 13 15 15 16 17 18 17 18 18 4 19 19 20 21 22 21 22 22 9 23 23 117.0366 116.5286 112.3854 117.8705 120.4053 117.3065 122.2877 119.567 117.8661 122.5668 118.6448 120.9325 120.4198 119.6585 120.1696 120.1717 121.6599 117.3425 120.897 120.8248 120.4527 118.7131 120.2462 118.6773 121.0764 112.3753 111.6905 111.1107 106.5164 106.4011 108.4648 123.9514 116.2465 119.8022 111.476 111.3064 112.72 107.6092 106.7741 106.6463 122.7593 114.646 122.5947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 24 24 25 25 13 13 11 11 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 10 10 3 3 3 7 7 7 4 4 12 12 4 4 4 8 8 8 1 1 5 5 3 3 15 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 11 11 13 13 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 5 8 5 8 4 19 9 23 6 11 6 11 7 10 7 10 13 15 13 15 8 12 8 12 2 19 2 19 1 8 1 8 16 17 18 16 17 18 7 14 7 14 20 21 22 20 21 22 6 14 6 14 2 23 2 23 23.4146 -160.2026 160.5221 -23.0951 0.0792 -179.9254 -0.068 179.9172 -0.3585 179.7392 179.8833 -0.019 0.3617 179.7448 -179.8925 -0.5094 0.0288 -179.858 -179.7244 0.3888 0.412 -179.7216 -179.6905 0.1759 -0.0366 179.9681 -179.9358 0.0689 175.839 -0.4164 -3.5473 -179.8027 -0.5536 119.0902 -119.6482 178.8186 -61.5377 59.7239 -0.4701 -179.3412 179.6635 0.7924 -59.774 60.384 -179.8373 120.0918 -119.7503 0.0284 -175.9295 2.9609 0.4825 179.3729 0.0144 -179.9696 179.8985 -0.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 5006 LenP2D= 17513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.19D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00668 0.00833 0.00840 0.01446 0.01521 0.01528 0.01660 0.01685 0.01691 0.01752 0.01880 0.01897 0.01967 0.02003 0.02012 0.02137 0.02215 0.02298 0.07033 0.07174 0.07197 0.07228 0.15074 0.15897 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16051 0.16111 0.16396 0.22375 0.23035 0.23434 0.24493 0.24900 0.24998 0.25139 0.25380 0.29970 0.32933 0.33257 0.33643 0.33663 0.33726 0.33776 0.33857 0.33927 0.34212 0.34267 0.34989 0.35266 0.37239 0.38063 0.39148 0.39923 0.40208 0.42836 0.44627 0.46077 0.46270 0.46761 0.48764 0.50560 0.52199 0.56737 RFO step: Lambda=-1.02884444D-06. 1 2 3 0.00139280 0.00000304 0.00000000 0.00006307 0.00006300 0.00006300 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D50 D51 D52 D53 D54 D55 D56 2.63665 1.91783 1.91941 2.55392 2.61526 2.75115 2.71363 2.71796 2.72960 2.70713 2.67609 2.86902 2.62980 2.86933 2.71852 2.07490 2.63739 2.06691 2.07797 2.09691 2.09655 2.07170 2.09054 2.09049 2.08419 2.07080 2.11729 2.10248 2.06340 2.02728 2.10523 2.02122 2.15674 2.09031 2.06474 2.12813 2.06297 2.15167 2.06855 2.06763 2.11714 2.09842 2.11195 2.06342 2.10782 2.13242 2.08447 2.06630 2.10548 2.11009 2.06761 1.96634 1.94658 1.94461 1.86300 1.86321 1.87471 2.18283 2.01254 2.08781 1.94834 1.94810 1.93529 1.86757 1.88055 1.88056 2.16482 2.01164 2.10672 0.01064 -3.13151 -3.13762 0.00342 -0.00021 3.14087 0.00029 -3.14112 0.00048 -3.14122 -3.14065 0.00084 -0.00197 3.13986 3.13912 -0.00223 -0.00079 3.14017 3.14128 -0.00094 0.00113 -3.14143 -3.14036 0.00028 -0.00037 -3.14143 3.14112 0.00005 -3.14027 0.00189 0.00109 -3.13993 -0.01778 2.07699 -2.11142 3.12406 -1.06436 1.03042 -0.00124 3.13996 3.14130 -0.00068 -1.04658 1.04268 3.13957 2.09403 -2.09989 -0.00300 -3.14132 0.00066 -0.00029 -3.14149 0.00023 -3.14155 -3.14074 0.00066 0.00002 -0.00004 0.00001 -0.00030 0.00017 -0.00011 0.00023 0.00017 0.00010 0.00023 0.00011 0.00009 0.00008 0.00005 -0.00002 0.00003 -0.00006 -0.00002 -0.00003 0.00002 0.00008 0.00000 0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00004 -0.00004 0.00010 -0.00009 -0.00002 -0.00013 0.00010 0.00003 -0.00006 0.00002 0.00005 0.00009 -0.00021 0.00012 -0.00003 0.00003 0.00000 -0.00001 -0.00007 0.00007 0.00007 -0.00006 0.00005 0.00001 -0.00007 0.00000 0.00007 0.00003 -0.00010 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 0.00011 -0.00005 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00066 0.00028 0.00025 -0.00049 0.00020 -0.00019 0.00054 0.00039 0.00020 0.00047 -0.00015 0.00019 -0.00010 0.00006 0.00030 -0.00011 -0.00023 -0.00004 -0.00002 -0.00015 0.00007 -0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00031 -0.00025 -0.00065 0.00036 -0.00008 0.00005 0.00003 0.00004 -0.00004 0.00000 -0.00004 0.00018 -0.00014 0.00011 -0.00027 0.00016 0.00010 -0.00021 0.00010 -0.00014 0.00017 -0.00003 0.00000 -0.00042 0.00042 0.00043 -0.00001 0.00032 -0.00009 -0.00076 0.00005 -0.00018 0.00011 0.00007 0.00023 0.00023 0.00047 -0.00010 -0.00045 -0.00046 -0.00020 -0.00029 0.00049 -0.00426 -0.00390 0.00192 0.00229 0.00001 0.00001 -0.00001 -0.00003 0.00008 0.00003 0.00002 -0.00003 0.00010 0.00040 0.00017 0.00046 0.00003 0.00005 -0.00004 -0.00001 -0.00024 -0.00016 -0.00019 -0.00011 0.00001 0.00001 -0.00004 -0.00004 0.00023 -0.00013 -0.00005 -0.00041 -0.00022 -0.00005 0.00023 0.00007 0.00025 0.00052 0.00022 -0.00008 0.00014 -0.00016 -0.00018 0.00001 -0.00009 -0.00010 0.00009 -0.00001 -0.00039 -0.00009 -0.00003 0.00027 0.00000 0.00001 -0.00003 -0.00002 -0.00043 -0.00028 -0.00015 -0.00031 0.00027 -0.00030 0.00013 0.00016 0.00008 0.00026 0.00021 0.00001 0.00019 -0.00002 -0.00026 0.00014 -0.00004 -0.00002 -0.00002 0.00012 0.00021 0.00005 0.00005 0.00004 0.00013 -0.00004 -0.00003 -0.00021 0.00024 -0.00007 0.00004 0.00026 -0.00030 0.00040 -0.00038 -0.00001 -0.00048 0.00022 0.00026 -0.00034 0.00021 0.00013 0.00024 -0.00073 0.00049 -0.00010 0.00010 0.00001 0.00000 -0.00029 0.00029 0.00011 -0.00049 0.00011 0.00037 0.00003 -0.00010 0.00036 0.00029 -0.00065 -0.00008 0.00003 -0.00036 0.00001 0.00021 0.00021 -0.00016 -0.00022 0.00038 -0.00300 -0.00259 -0.00169 -0.00128 -0.00006 0.00051 -0.00018 -0.00015 0.00012 0.00007 -0.00050 -0.00054 0.00019 0.00016 0.00085 0.00083 0.00034 0.00058 -0.00029 -0.00005 -0.00033 -0.00003 -0.00028 0.00002 0.00043 -0.00016 0.00039 -0.00021 0.00014 -0.00028 0.00017 -0.00026 0.00199 0.00219 0.00180 0.00197 0.00217 0.00178 0.00024 0.00068 -0.00006 0.00038 -0.00018 -0.00020 -0.00015 0.00012 0.00011 0.00016 -0.00035 -0.00078 0.00007 -0.00037 0.00003 0.00000 -0.00021 -0.00023 0.00023 0.00000 0.00010 -0.00079 0.00048 -0.00049 0.00067 0.00055 0.00028 0.00073 0.00006 0.00021 0.00009 0.00003 0.00004 0.00004 -0.00027 -0.00007 -0.00003 -0.00003 0.00028 0.00001 0.00009 0.00008 0.00017 -0.00008 0.00007 -0.00005 0.00000 0.00029 -0.00004 0.00031 -0.00027 0.00044 -0.00042 -0.00001 -0.00052 0.00041 0.00012 -0.00023 -0.00006 0.00029 0.00034 -0.00094 0.00060 -0.00024 0.00027 -0.00002 0.00000 -0.00070 0.00071 0.00054 -0.00050 0.00043 0.00028 -0.00073 -0.00005 0.00019 0.00039 -0.00058 0.00015 0.00027 0.00011 -0.00008 -0.00024 -0.00024 -0.00036 -0.00050 0.00086 -0.00725 -0.00648 0.00024 0.00101 -0.00005 0.00052 -0.00019 -0.00018 0.00020 0.00010 -0.00048 -0.00057 0.00029 0.00056 0.00102 0.00129 0.00037 0.00063 -0.00033 -0.00006 -0.00057 -0.00019 -0.00047 -0.00009 0.00045 -0.00015 0.00035 -0.00025 0.00037 -0.00042 0.00012 -0.00067 0.00177 0.00215 0.00203 0.00204 0.00242 0.00230 0.00046 0.00060 0.00008 0.00023 -0.00036 -0.00018 -0.00024 0.00002 0.00020 0.00014 -0.00073 -0.00087 0.00004 -0.00010 0.00002 0.00001 -0.00024 -0.00025 2.63688 1.91783 1.91951 2.55313 2.61573 2.75066 2.71430 2.71850 2.72987 2.70787 2.67615 2.86922 2.62988 2.86936 2.71856 2.07494 2.63713 2.06685 2.07794 2.09688 2.09683 2.07171 2.09063 2.09057 2.08436 2.07071 2.11736 2.10243 2.06340 2.02757 2.10519 2.02153 2.15647 2.09074 2.06432 2.12812 2.06245 2.15207 2.06866 2.06740 2.11708 2.09871 2.11229 2.06248 2.10842 2.13217 2.08474 2.06627 2.10548 2.10939 2.06832 1.96688 1.94608 1.94505 1.86328 1.86248 1.87466 2.18302 2.01293 2.08724 1.94850 1.94836 1.93540 1.86748 1.88031 1.88032 2.16446 2.01114 2.10759 0.00339 -3.13799 -3.13738 0.00442 -0.00026 3.14140 0.00010 -3.14130 0.00068 -3.14111 -3.14112 0.00027 -0.00168 3.14043 3.14014 -0.00094 -0.00042 3.14080 3.14095 -0.00101 0.00056 3.14157 -3.14082 0.00019 0.00008 -3.14159 3.14146 -0.00020 -3.13990 0.00147 0.00121 -3.14060 -0.01601 2.07914 -2.10939 3.12610 -1.06194 1.03272 -0.00078 3.14056 3.14138 -0.00046 -1.04694 1.04250 3.13933 2.09406 -2.09969 -0.00286 3.14113 -0.00021 -0.00025 3.14159 0.00026 -3.14154 -3.14098 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000065 0.009434 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.433273e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 12 12 12 13 7 24 25 11 13 4 5 9 6 11 7 10 8 12 8 14 13 15 16 17 18 19 20 21 22 23 1.3953 1.0149 1.0157 1.3515 1.3839 1.4558 1.436 1.4383 1.4444 1.4326 1.4161 1.5182 1.3916 1.5184 1.4386 1.098 1.3956 1.0938 1.0996 1.1096 1.1094 1.0963 1.1063 1.1062 1.1029 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 24 11 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 6 6 7 3 3 13 5 5 5 16 16 17 2 2 4 6 6 6 20 20 21 2 2 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 24 25 25 13 5 9 9 6 11 11 7 10 10 8 12 12 5 8 8 7 14 14 13 15 15 16 17 18 17 18 18 4 19 19 20 21 22 21 22 22 9 23 23 121.3115 120.4633 118.2241 116.1544 120.6206 115.8072 123.5722 119.7659 118.3011 121.9331 118.1994 123.2814 118.5191 118.4663 121.3033 120.2303 121.0057 118.225 120.7693 122.1784 119.4316 118.39 120.6353 120.8994 118.4653 112.6629 111.5308 111.4182 106.7423 106.7541 107.4129 125.0669 115.3101 119.623 111.6319 111.6178 110.8841 107.0037 107.7476 107.7482 124.0352 115.2585 120.7063 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 24 24 25 25 13 13 11 11 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 10 10 3 3 3 7 7 7 4 4 12 12 4 4 4 8 8 8 1 1 5 5 3 3 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 7 7 11 11 13 13 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 5 8 5 8 4 19 9 23 6 11 6 11 7 10 7 10 13 15 13 15 8 12 8 12 2 19 2 19 1 8 1 8 16 17 18 16 17 18 7 14 7 14 20 21 22 20 21 22 6 14 6 14 2 23 2 0.6096 -179.4224 -179.7723 0.1957 -0.0122 179.9588 0.0165 -179.973 0.0277 -179.9784 -179.9459 0.0481 -0.113 179.9009 179.8584 -0.1277 -0.0452 179.9186 179.9822 -0.054 0.0646 180.0095 -179.9291 0.0158 -0.021 -179.9908 179.9728 0.003 -179.9245 0.1084 0.0623 -179.9049 -1.0186 119.0028 -120.9754 178.9954 -60.9832 59.0386 -0.0712 179.9065 179.9833 -0.0391 -59.9646 59.7412 179.884 119.9794 -120.3148 -0.172 180.0155 0.0376 -0.0165 180.0056 0.0134 -179.9977 -179.9513 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:12,10,9,13,8,11,6,5,3,4,7,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s2s9;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.483098 0.000000 3.742095 2.849384 0.000000 4.229499 2.442788 1.424575 0.000000 2.455008 4.277334 1.428010 2.475440 0.000000 3.700134 3.749996 2.471044 1.434993 2.855453 0.000000 1.413124 5.090540 2.430944 2.819401 1.398445 2.441818 0.000000 2.430854 4.872205 2.818763 2.429650 2.462841 1.375158 1.432624 0.000000 4.960025 2.425233 1.435215 2.442366 2.507713 3.762663 3.763632 4.252534 0.000000 2.899833 5.214012 2.544073 3.849970 1.495740 4.351061 2.512188 3.834908 2.964353 0.000000 5.665148 1.330461 2.450463 1.436219 3.768418 2.518074 4.254664 3.758938 2.754285 4.993851 0.000000 4.916201 4.289582 3.841067 2.539455 4.350056 1.494615 3.813719 2.488158 4.981310 5.845614 2.960354 0.000000 6.162887 1.388722 2.436124 2.782003 3.753046 4.216937 4.866486 5.048412 1.374080 4.338364 2.329404 5.125546 0.000000 2.622234 5.845634 3.906085 3.424018 3.433068 2.142532 2.175516 1.087731 5.340145 4.686816 4.654956 2.701035 6.112192 0.000000 5.105291 3.412268 2.179482 3.429395 2.732722 4.643470 4.119988 4.900634 1.090219 2.589781 3.844315 5.956189 2.150163 5.969924 0.000000 3.988405 4.906836 2.656992 4.078022 2.168725 4.886495 3.438879 4.631018 2.494789 1.101043 4.974596 6.358426 3.812858 5.575648 1.776695 0.000000 2.935202 5.917232 3.271450 4.495017 2.157896 4.864075 2.851732 4.205522 3.707352 1.097908 5.667293 6.332762 5.051682 4.944737 3.288166 1.762107 0.000000 2.858698 5.922382 3.270065 4.488775 2.152403 4.849013 2.831936 4.186969 3.717011 1.100125 5.665709 6.315458 5.061885 4.918162 3.303404 1.762557 1.783473 0.000000 6.300415 2.065733 3.450135 2.198924 4.666581 2.766222 4.918226 4.131891 3.851619 5.983117 1.097837 2.607017 3.312281 4.851142 4.941397 6.039096 6.625921 6.621822 0.000000 5.612816 4.192926 4.200374 2.857413 4.863948 2.155817 4.463001 3.222037 5.190462 6.337368 2.937264 1.099952 5.157957 3.471649 6.203134 6.765224 6.734753 6.949501 2.391570 0.000000 5.578352 4.200227 4.197996 2.859129 4.859895 2.154075 4.456710 3.218604 5.189485 6.330182 2.945565 1.100425 5.160753 3.461032 6.199838 6.754474 6.958457 6.710128 2.406290 1.775721 0.000000 4.897883 5.379332 4.640401 3.471300 4.877871 2.169993 4.047111 2.615937 5.893493 6.344370 4.048914 1.098513 6.159651 2.360994 6.808134 6.994850 6.746141 6.725782 3.687059 1.764671 1.763587 0.000000 7.117020 2.096468 3.448766 3.874921 4.671381 5.309419 5.870643 6.131009 2.169668 5.020294 3.286538 6.171758 1.094805 7.199859 2.526619 4.302422 5.701663 5.715915 4.157705 6.147368 6.150288 7.222399 0.000000 1.009166 6.896667 4.064434 4.811066 2.655496 4.495960 2.076489 3.313637 5.094361 2.560820 6.224468 5.793980 6.390796 3.589764 5.031981 3.650087 2.325343 2.463785 6.961321 6.419138 6.470746 5.839915 7.259700 0.000000 1.009192 7.112368 4.494085 4.750645 3.317789 3.951717 2.071066 2.584712 5.791600 3.867823 6.172448 4.948214 6.928221 2.359743 6.017148 4.955087 3.776550 3.852832 6.677916 5.627482 5.688098 4.714936 7.921863 1.677080 0.000000 1.1831157 0.7701654 0.4694179 -9.91606 -9.91581 -9.90570 -9.90557 -9.90249 -9.89943 -9.89567 -9.89055 -0.85583 -0.85036 -0.77880 -0.73336 -0.69215 -0.67650 -0.66082 -0.59920 -0.57688 -0.56861 -0.52248 -0.49204 -0.47004 -0.45441 -0.43452 -0.41734 -0.39546 -0.39229 -0.38073 -0.37787 -0.36596 -0.36355 -0.34414 -0.34162 -0.33343 -0.32331 -0.31462 -0.29105 -0.26586 -0.25048 -0.20768 -0.18522 -0.17741 -0.06566 -0.03970 -0.00049 0.04674 0.05326 0.08462 0.09623 0.11267 0.11904 0.12141 0.13182 0.13554 0.14674 0.15510 0.15862 0.16286 0.17266 0.18219 0.18872 0.19724 0.21393 0.23222 0.23910 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01366 -13.97969 -9.94930 -9.92342 -9.91940 -9.91606 -9.91581 -9.90570 -9.90557 -9.90249 -9.89943 -9.89567 -9.89055 -0.85583 -0.85036 -0.77880 -0.73336 -0.69215 -0.67650 -0.66082 -0.59920 -0.57688 -0.56861 -0.52248 -0.49204 -0.47004 -0.45441 -0.43452 -0.41734 -0.39546 -0.39229 -0.38073 -0.37787 -0.36596 -0.36355 -0.34414 -0.34162 -0.33343 -0.32331 -0.31462 -0.29105 -0.26586 -0.25048 -0.20768 -0.18522 -0.17741 -0.06566 -0.03970 -0.00049 0.04674 0.05326 0.08462 0.09623 0.11267 0.11904 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-0.29488 0.20397 -0.41674 0.87446 0.51879 0.33052 0.19123 -0.08215 0.00741 -0.43508 -0.35739 0.01197 -0.22447 -0.40463 0.20063 0.07871 -0.30566 -0.33353 0.07219 -0.35716 0.08948 0.02362 0.03693 -0.10107 -0.00167 -0.22097 0.15758 -0.23225 -0.08253 -0.16370 -0.25849 0.13860 -0.18984 0.46818 -0.11138 0.41656 -0.15726 0.17650 -0.23087 0.45227 -0.30423 -0.90779 0.24735 -0.09859 0.69977 0.83072 0.29806 1.00510 -0.04919 0.07788 0.95539 -0.69291 -0.03846 0.25632 -0.88650 -0.54207 -1.25543 0.31664 -0.34873 0.37226 0.15035 1.11908 0.05730 0.12739 0.23953 -0.36445 0.02168 0.15591 -0.01685 -0.03490 0.17364 0.10839 -0.31789 -0.32705 0.11869 0.31367 0.57891 0.10315 -0.02111 -0.01529 0.00844 0.01584 -0.03514 0.02510 0.01744 0.00398 0.01210 -0.02397 0.02164 -0.03384 0.00048 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15917 0.83119 0.82545 0.78691 0.94722 0.98513 1.19237 0.18477 0.17028 0.56157 1.15974 0.83035 0.88808 0.73446 1.16263 0.93850 0.82833 0.25951 -0.10518 0.29012 1.17434 0.81376 0.75524 0.43241 0.92708 0.92592 0.76325 -0.11671 -0.22803 0.21815 1.17426 0.81376 0.74749 0.47280 0.91972 0.91670 0.80366 -0.06057 -0.16080 0.22371 1.17423 0.81392 0.74365 0.37421 0.90834 0.89202 0.83341 -0.03997 -0.08503 0.23229 1.17435 0.81383 0.75767 0.37649 0.93213 0.91040 0.75627 -0.14572 -0.19706 0.19925 1.17440 0.81391 0.76393 0.37155 0.83396 0.95181 0.78462 -0.06370 -0.09865 0.18364 1.17430 0.81400 0.74603 0.55025 0.93921 0.90616 0.80528 0.26445 0.25633 0.27161 1.17432 0.81396 0.75050 0.52087 0.92936 0.93783 0.77404 0.00785 0.15824 0.25494 1.17414 0.81429 0.71991 0.72883 0.93577 0.89248 0.92543 0.26308 0.16509 0.21767 1.17438 0.81397 0.76029 0.56354 0.90464 0.94269 0.74761 0.19791 0.17212 0.23103 1.17414 0.81427 0.72151 0.74126 0.93985 0.88404 0.92963 0.27250 0.15901 0.22488 1.17440 0.81412 0.76259 0.51169 0.95288 0.87733 0.76207 0.18130 0.13348 0.23166 0.52009 0.24537 0.51925 0.27353 0.51444 0.25428 0.51277 0.26258 0.50990 0.24726 0.51926 0.22441 0.51018 0.25516 0.50982 0.25412 0.51474 0.24596 0.51748 0.24301 0.50477 0.19095 0.50497 0.20182 -5.2054 -0.2718 0.8069 5.2746 -75.7009 -64.3260 -81.7070 -0.5315 -4.1311 -0.4692 -1.7896 9.5853 -7.7957 -0.5315 -4.1311 -0.4692 -93.2148 0.6220 3.8154 3.8538 -9.1598 15.0251 7.4449 1.0620 0.9545 1.3194 -1733.4933 -1238.5852 -103.7063 -57.9792 -95.7024 -26.9507 0.8444 -34.7254 2.3523 -442.2496 -345.3668 -239.8805 -7.7433 -9.1822 2.7920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:12,10,9,13,8,11,6,5,3,4,7,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s2s9;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.525181 0.000000 3.738191 2.904562 0.000000 4.240768 2.470498 1.455847 0.000000 2.446993 4.340361 1.435993 2.512219 0.000000 3.722615 3.778510 2.508760 1.444440 2.904429 0.000000 1.395256 5.148530 2.447318 2.846714 1.416127 2.477593 0.000000 2.432035 4.907222 2.830801 2.437058 2.481801 1.391628 1.438580 0.000000 4.976255 2.454633 1.438281 2.451794 2.532778 3.785603 3.794460 4.265768 0.000000 2.863064 5.340683 2.599958 3.927438 1.518218 4.421263 2.522585 3.857738 3.065289 0.000000 5.672973 1.351476 2.479771 1.432554 3.801569 2.515467 4.278420 3.763016 2.761379 5.079696 0.000000 4.953078 4.340526 3.911252 2.582818 4.422601 1.518384 3.864944 2.523854 5.033993 5.938801 2.992176 0.000000 6.190452 1.383934 2.462163 2.785423 3.796258 4.229445 4.907288 5.063274 1.395649 4.460557 2.321774 5.162491 0.000000 2.633716 5.885061 3.928409 3.437733 3.460359 2.154965 2.185671 1.097991 5.363754 4.708048 4.663445 2.718990 6.134470 0.000000 5.184126 3.419034 2.209228 3.463447 2.805929 4.703285 4.205820 4.961876 1.093764 2.750182 3.852836 6.037078 2.144600 6.044226 0.000000 3.953602 5.077475 2.736296 4.185891 2.191039 4.981077 3.457868 4.669922 2.638380 1.099615 5.102169 6.483947 3.984430 5.612641 1.977603 0.000000 2.861263 6.047380 3.327315 4.566918 2.184680 4.922539 2.852362 4.215755 3.816501 1.109635 5.750288 6.409351 5.183232 4.945989 3.463035 1.772972 0.000000 2.834568 6.064258 3.337002 4.572007 2.183124 4.918288 2.837258 4.203549 3.837241 1.109444 5.760580 6.404355 5.204736 4.929318 3.489427 1.772953 1.788567 0.000000 6.303790 2.072485 3.477777 2.192407 4.697168 2.752007 4.936650 4.131840 3.857189 6.061575 1.096297 2.621837 3.300517 4.852699 4.947748 6.160533 6.698870 6.706854 0.000000 5.640574 4.253637 4.281279 2.911153 4.945048 2.183519 4.520043 3.261791 5.252999 6.443386 2.985543 1.106266 5.204023 3.490377 6.286297 6.907894 6.824070 7.050838 2.425789 0.000000 5.642490 4.250806 4.279980 2.909454 4.944486 2.183325 4.521138 3.263538 5.251475 6.442277 2.982639 1.106241 5.201846 3.493805 6.285301 6.901417 7.054557 6.822917 2.422486 1.778581 0.000000 4.894224 5.428626 4.680355 3.494985 4.912208 2.171598 4.055967 2.617854 5.924639 6.387588 4.077487 1.102907 6.186145 2.342472 6.870570 7.070036 6.768870 6.758387 3.714640 1.784395 1.784381 0.000000 7.133483 2.100076 3.460805 3.880592 4.697883 5.324141 5.901664 6.142766 2.170386 5.123569 3.293518 6.215665 1.095819 7.220215 2.476609 4.452031 5.820305 5.845595 4.164510 6.202444 6.200306 7.256289 0.000000 1.014873 6.984489 4.095774 4.871836 2.674746 4.572312 2.109141 3.366324 5.143561 2.506495 6.282153 5.886517 6.459238 3.647775 5.135482 3.589842 2.326473 2.302229 7.017414 6.544857 6.548844 5.889220 7.310600 0.000000 1.015707 7.204920 4.546797 4.809199 3.366453 4.008691 2.101279 2.620059 5.862473 3.878202 6.227435 5.005307 7.008053 2.378826 6.149151 4.969279 3.814345 3.785258 6.723773 5.723634 5.725407 4.720715 7.993223 1.742589 0.000000 1.1631247 0.7546304 0.4603594 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4994 LenP2D= 17446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.947827053679 -535.027778891511 -0.079951837832 -535.151024102330 -0.123245210819 -535.151931046905 -0.000906944575 -535.160674335454 -0.008743288549 -535.161440614609 -0.000766279155 -535.161461126565 -0.000020511956 -535.161464705816 -0.000003579251 -535.161396710939 0.000067994877 -535.161396679492 0.000000031447 -535.161396840456 -0.000000160964 -535.161396897680 -0.000000057224 -535.161396902177 -0.000000004497 -535.161396902285 -0.000000000107 -535.161396902336 -0.000000000051 -535.161396902338 -0.000000000003 -535.161396902 16 5.328983029090e+02 -2.739659085774e+03 9.236279370155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04797614e+00 -1.06946235e-01 3.17441594e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010728078 -0.001566361 0.007435938 0.016712151 -0.008625854 0.000587860 -0.002660097 -0.010355982 0.000958223 0.006836061 0.010466129 -0.000186947 0.005952825 -0.002313856 0.000156939 0.007198592 0.004762892 0.001191921 -0.013521586 0.005486327 -0.004830654 -0.005778504 -0.009794320 -0.000924876 -0.012416200 -0.004200178 -0.000476170 -0.000242322 -0.008533734 -0.003159271 -0.010764497 0.008018011 -0.000468144 0.002261267 0.011657710 -0.000350497 0.014407660 0.007471227 0.000432038 -0.003826610 0.004827917 -0.000179835 0.005166725 -0.002048257 0.000298976 -0.003349782 0.000077432 0.000464639 -0.005533636 -0.002631251 0.004709420 -0.004623987 -0.001768400 -0.003025114 0.000201487 -0.001048835 0.000016681 0.003556445 0.001485660 0.002522107 0.003627300 0.001361411 -0.002089818 -0.004109436 -0.000078721 -0.000049767 -0.000759629 -0.001084311 -0.000031260 -0.002696163 -0.012013393 -0.001411614 -0.006366139 0.010448736 -0.001590775 0.016712151 0.005957193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.168446108261 -535.168573603690 -0.000127495429 -535.168571644299 0.000001959391 -535.168575714770 -0.000004070471 -535.168576079124 -0.000000364354 -535.168476074026 0.000100005098 -535.168476222628 -0.000000148602 -535.168476202500 0.000000020128 -535.168476230341 -0.000000027841 -535.168476231103 -0.000000000762 -535.168476231180 -0.000000000077 -535.168476231206 -0.000000000026 -535.168476231215 -0.000000000009 -535.168476231 13 5.324357149610e+02 -2.726646822019e+03 9.174522876887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017172 -13.979621 -9.954061 -9.921879 -9.919636 -9.919362 -9.917874 -9.908169 -9.907735 -9.904931 -9.900294 -9.899235 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0.946318 0.971208 0.984022 1.007489 1.024245 1.058811 1.063928 1.075155 1.084596 1.106624 1.148815 1.174472 1.198288 1.214268 1.242572 1.268914 1.315000 1.340080 1.356286 1.397674 1.443302 1.509771 22.294784 22.510520 22.575136 22.601622 22.623746 22.639105 22.645147 22.700899 22.724452 22.750433 22.821716 31.488118 31.549163 22.046878 22.046548 15.956180 15.953820 15.954897 15.954190 15.955387 15.954499 15.952724 15.953577 15.955990 15.953526 15.955681 1.809853 1.840818 1.615074 1.523193 1.711297 1.640674 1.399893 1.533295 1.563669 1.569485 1.461347 1.271336 1.578126 1.307851 1.347617 1.455966 1.205163 0.904709 1.380693 0.930720 1.298505 1.369917 1.049450 1.333146 1.231771 1.455100 1.200305 1.527471 1.325520 1.160991 1.275991 1.883033 1.461979 1.488391 1.616269 1.492928 1.273253 1.777815 1.141301 1.150361 1.287723 1.201665 1.192883 1.659943 1.079512 0.860172 1.204949 1.400338 1.210732 0.920065 1.206827 1.289107 1.345494 1.486504 1.603098 1.299642 1.391097 1.373505 1.138266 0.961771 1.536128 1.851666 1.365832 1.694384 1.347063 1.345095 1.607981 1.713237 1.444231 2.039988 2.212001 1.446094 2.359687 2.079001 1.869099 2.218901 2.046422 1.466571 1.967263 1.532047 2.524736 2.595559 1.570716 2.201944 1.618717 2.287270 2.635495 1.813769 2.565787 2.477049 1.652238 2.438077 2.248986 2.639113 2.893519 2.027338 3.314979 2.402373 2.161244 2.010287 2.424015 2.682380 2.812910 2.664300 2.800733 2.988602 2.977060 2.715100 2.941517 2.818125 3.032433 2.545371 2.762729 2.530513 2.698167 2.739322 2.840417 2.848364 2.874017 3.010869 2.879536 2.720403 2.775000 2.943969 2.756881 2.869992 3.501899 3.760934 57.412615 57.403236 57.409977 57.408595 57.398066 57.401879 57.395197 57.404744 57.391780 57.397670 57.384981 80.071068 80.068258 5.324357149610D+02 PT827.700S 2018-02-28T23:08:55.000+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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.644046 0.013461 0.334595 0.149260 0.152947 0.422378 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0.55574 0.56773 0.59360 0.59798 0.62826 0.63555 0.66194 0.66293 0.67571 0.73068 0.76742 0.78812 0.81270 0.83787 0.87733 0.89371 0.91487 0.93062 0.94632 0.97121 0.98402 1.00749 1.02425 1.05881 1.06393 1.07515 1.08460 1.10662 1.14882 1.17447 1.19829 1.21427 1.24257 1.26891 1.31500 1.34008 1.35629 1.39767 1.44330 1.50977 22.29478 22.51052 22.57514 22.60162 22.62375 22.63911 22.64515 22.70090 22.72445 22.75043 22.82172 31.48812 31.54916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01717 -13.97962 -9.95406 -9.92188 -9.91964 -9.91936 -9.91787 -9.90817 -9.90774 -9.90493 -9.90029 -9.89923 -9.89440 -0.85162 -0.84490 -0.77087 -0.72586 -0.68713 -0.67121 -0.65620 -0.59839 -0.57337 -0.56703 -0.52092 -0.49465 -0.47123 -0.45085 -0.43391 -0.41470 -0.39066 -0.38758 -0.37579 -0.37361 -0.36626 -0.36076 -0.33955 -0.33724 -0.33419 -0.32090 -0.32043 -0.28902 -0.26398 -0.24757 -0.20406 -0.18676 -0.17338 -0.06620 -0.03843 -0.00047 0.04531 0.05127 0.07872 0.09457 0.11350 0.11657 0.12134 0.12817 0.13341 0.14355 0.15550 0.15739 0.16076 0.17031 0.18302 0.18650 0.19002 0.21018 0.23046 0.24146 0.24211 0.24771 0.25456 0.27361 0.27938 0.29487 0.29582 0.30528 0.31359 0.31784 0.32050 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15903 0.83140 0.81064 0.76440 0.95268 0.98562 1.21592 0.19130 0.22421 0.57238 1.15980 0.83030 0.89115 0.74857 1.14660 0.93652 0.82910 0.25655 -0.09591 0.29248 1.17437 0.81379 0.75397 0.45653 0.92235 0.91474 0.75926 -0.14582 -0.23774 0.21828 1.17430 0.81379 0.74586 0.49128 0.91630 0.90490 0.80189 -0.06632 -0.16998 0.22863 1.17426 0.81396 0.74029 0.41207 0.90002 0.87826 0.83716 -0.00884 -0.08563 0.23917 1.17440 0.81386 0.75595 0.41107 0.92380 0.90110 0.75063 -0.12855 -0.18732 0.20044 1.17441 0.81395 0.76496 0.35321 0.83227 0.94977 0.78018 -0.07110 -0.18351 0.18326 1.17432 0.81402 0.74449 0.56363 0.93107 0.89892 0.80707 0.27601 0.24610 0.27981 1.17434 0.81399 0.74867 0.54049 0.91916 0.93419 0.77460 0.01351 0.17016 0.26295 1.17417 0.81431 0.71846 0.74173 0.92846 0.88805 0.91734 0.27405 0.17530 0.20994 1.17440 0.81398 0.75985 0.57034 0.90031 0.93917 0.74623 0.19978 0.17397 0.23719 1.17418 0.81429 0.72098 0.74558 0.93661 0.87214 0.92668 0.26753 0.15964 0.22659 1.17442 0.81414 0.76409 0.50681 0.94474 0.87983 0.75757 0.18285 0.12881 0.23602 0.51607 0.26360 0.51717 0.26906 0.51344 0.24712 0.50755 0.26411 0.50772 0.26506 0.51992 0.22322 0.50745 0.25751 0.50747 0.25754 0.51298 0.25159 0.51757 0.24796 0.49555 0.17650 0.49558 0.19363 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.707576 0.004852 0.370274 0.159369 0.099281 0.384617 0.402597 -0.735437 -0.352045 -0.841828 -0.515216 -0.844228 -0.389288 0.220328 0.213765 0.239439 0.228342 0.227222 0.256861 0.235042 0.234990 0.235438 0.234465 0.327948 0.310788 0.00000 -2.30613862e+00 -1.26381487e-01 -4.39409684e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8616 -0.3212 -0.1117 5.8715 -73.7012 -64.1324 -82.0461 -0.1655 0.1342 -0.1097 -0.4080 9.1609 -8.7529 -0.1655 0.1342 -0.1097 -111.3600 -0.1036 0.5696 2.2296 -11.3874 -2.3829 5.6398 1.1623 0.1484 -0.1642 -1725.9592 -1260.8682 -102.6939 -61.9799 -15.1145 -31.9813 1.4981 -20.6913 2.6386 -446.5571 -349.2404 -245.2577 -1.3450 -4.4158 0.4945 0 -535.1684762 5.216E-9 1.263E-4 -0.3033089,6.8108714,-6.5075625,-0.1230295,0.0997625,-0.0815269 C01 [X(C11H12N2)] -2.3061386 -0.1263815 -0.043941 @ -0.000056268 0.000042808 0.000056294 -0.000191760 0.000373926 -0.000006703 0.000187546 0.000354400 0.000032598 -0.000338947 -0.000171651 -0.000041306 -0.000155414 -0.000196415 0.000056725 0.000028560 0.000127150 0.000021803 0.000146894 0.000010729 -0.000022159 -0.000177378 -0.000028827 -0.000015022 0.000234363 -0.000099692 -0.000003330 0.000076950 -0.000038793 0.000058224 0.000521472 -0.000273851 0.000031596 0.000041216 -0.000038654 -0.000007943 -0.000117337 -0.000290126 -0.000012780 -0.000026688 0.000013412 -0.000019822 -0.000062567 0.000030139 -0.000011842 -0.000051359 -0.000016361 -0.000020633 -0.000035195 0.000038475 0.000012411 -0.000022608 -0.000064834 -0.000064716 -0.000054045 0.000020542 -0.000015247 0.000016117 0.000021081 0.000013268 0.000013739 0.000024344 -0.000012208 -0.000029607 0.000031577 -0.000002962 0.000035202 0.000066578 0.000000408 0.000016135 0.000041485 -0.000056259 0.000000979 0.000022558 0.000029607 160.1311 AuxInfo=1/0/N:12,10,9,13,8,11,6,5,3,4,7,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s2s9;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000268948 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:12,10,9,13,8,11,6,5,3,4,7,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s2s9;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12578.inp" -scrdir="/scratch/" chk=000268948-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268948 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000567 0.000123 0.042228 0.007823 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.053492e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.5903554569 154 360 154 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:12,10,9,13,8,11,6,5,3,4,7,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s2s9;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.525180 0.000000 3.738190 2.904562 0.000000 4.240768 2.470498 1.455846 0.000000 2.446993 4.340361 1.435993 2.512219 0.000000 3.722615 3.778510 2.508760 1.444440 2.904429 0.000000 1.395255 5.148530 2.447318 2.846714 1.416127 2.477594 0.000000 2.432034 4.907222 2.830801 2.437059 2.481801 1.391629 1.438581 0.000000 4.976255 2.454633 1.438282 2.451794 2.532778 3.785603 3.794460 4.265769 0.000000 2.863065 5.340683 2.599958 3.927438 1.518218 4.421263 2.522585 3.857738 3.065289 0.000000 5.672974 1.351476 2.479772 1.432554 3.801569 2.515467 4.278421 3.763016 2.761379 5.079696 0.000000 4.953077 4.340525 3.911251 2.582818 4.422601 1.518383 3.864944 2.523854 5.033993 5.938800 2.992176 0.000000 6.190452 1.383934 2.462164 2.785423 3.796259 4.229444 4.907289 5.063274 1.395649 4.460557 2.321773 5.162490 0.000000 2.633715 5.885061 3.928408 3.437734 3.460359 2.154966 2.185671 1.097991 5.363755 4.708048 4.663445 2.718990 6.134470 0.000000 5.184126 3.419034 2.209228 3.463446 2.805929 4.703285 4.205820 4.961875 1.093764 2.750182 3.852836 6.037077 2.144600 6.044226 0.000000 3.953602 5.077475 2.736296 4.185891 2.191038 4.981077 3.457867 4.669922 2.638381 1.099615 5.102169 6.483947 3.984431 5.612641 1.977603 0.000000 2.861264 6.047379 3.327315 4.566918 2.184680 4.922539 2.852361 4.215756 3.816501 1.109635 5.750288 6.409350 5.183232 4.945989 3.463034 1.772971 0.000000 2.834568 6.064258 3.337002 4.572007 2.183124 4.918289 2.837258 4.203550 3.837241 1.109444 5.760580 6.404355 5.204737 4.929319 3.489426 1.772953 1.788567 0.000000 6.303790 2.072485 3.477777 2.192407 4.697168 2.752006 4.936651 4.131840 3.857189 6.061575 1.096297 2.621836 3.300517 4.852698 4.947748 6.160533 6.698870 6.706855 0.000000 5.640574 4.253637 4.281279 2.911153 4.945048 2.183518 4.520043 3.261790 5.253000 6.443386 2.985543 1.106266 5.204022 3.490377 6.286297 6.907894 6.824070 7.050838 2.425789 0.000000 5.642489 4.250806 4.279979 2.909454 4.944486 2.183324 4.521138 3.263537 5.251475 6.442277 2.982639 1.106240 5.201846 3.493805 6.285300 6.901417 7.054556 6.822917 2.422485 1.778581 0.000000 4.894224 5.428627 4.680355 3.494986 4.912209 2.171598 4.055968 2.617855 5.924640 6.387588 4.077488 1.102908 6.186145 2.342472 6.870570 7.070036 6.768871 6.758388 3.714640 1.784395 1.784381 0.000000 7.133483 2.100076 3.460806 3.880591 4.697883 5.324140 5.901664 6.142766 2.170385 5.123569 3.293518 6.215665 1.095819 7.220215 2.476609 4.452031 5.820305 5.845595 4.164511 6.202443 6.200305 7.256289 0.000000 1.014873 6.984488 4.095773 4.871836 2.674746 4.572312 2.109141 3.366324 5.143562 2.506495 6.282153 5.886516 6.459238 3.647775 5.135482 3.589841 2.326473 2.302230 7.017413 6.544857 6.548843 5.889220 7.310600 0.000000 1.015707 7.204920 4.546797 4.809199 3.366453 4.008692 2.101278 2.620059 5.862474 3.878202 6.227435 5.005307 7.008053 2.378826 6.149150 4.969278 3.814345 3.785258 6.723773 5.723634 5.725406 4.720715 7.993223 1.742589 0.000000 C11H12N2 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 0 160.1311 AuxInfo=1/0/N:12,10,9,13,8,11,6,5,3,4,7,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:25NN2C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s2s9;s8;s9;s10;s10;s10;s11;s12;s12;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1631248 0.7546304 0.4603594 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= 5253 NPrTT= 26874 LenC2= 4994 LenP2D= 17446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.965101753854 -535.041079854985 -0.075978101130 -535.155720026697 -0.114640171713 -535.156619426856 -0.000899400159 -535.167399421521 -0.010779994665 -535.168188802940 -0.000789381419 -535.168210262055 -0.000021459115 -535.168214303956 -0.000004041901 -535.168397769448 -0.000183465492 -535.168397759539 0.000000009908 -535.168397985695 -0.000000226156 -535.168398073561 -0.000000087866 -535.168398082109 -0.000000008547 -535.168398082616 -0.000000000507 -535.168398082735 -0.000000000118 -535.168398082757 -0.000000000022 -535.168398083 16 5.324362642413e+02 -2.726648078622e+03 9.174530608411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 6.45D+02 1.65D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 1.64D+02 2.96D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 1.51D+00 1.40D-01. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 9.94D-04 3.13D-03. 50 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 8.00D-08 2.34D-05. 8 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 3.04D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 2.15D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.358 -8.119 155.226 -0.015 -0.048 62.949 449.469 -33.817 306.223 -0.035 -0.119 98.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1000.900S 2018-02-28T23:13:27.000+01:00 -14.01715 -13.97961 -9.95404 -9.92187 -9.91962 -9.91934 -9.91787 -9.90815 -9.90772 -9.90491 -9.90029 -9.89922 -9.89439 -0.85160 -0.84489 -0.77086 -0.72585 -0.68713 -0.67120 -0.65620 -0.59839 -0.57336 -0.56702 -0.52091 -0.49464 -0.47121 -0.45084 -0.43389 -0.41470 -0.39066 -0.38757 -0.37578 -0.37361 -0.36626 -0.36075 -0.33954 -0.33723 -0.33419 -0.32089 -0.32042 -0.28901 -0.26397 -0.24757 -0.20405 -0.18675 -0.17338 -0.06620 -0.03842 -0.00045 0.04532 0.05128 0.07875 0.09459 0.11351 0.11661 0.12137 0.12819 0.13343 0.14356 0.15551 0.15740 0.16077 0.17034 0.18304 0.18655 0.19005 0.21022 0.23051 0.24154 0.24215 0.24775 0.25458 0.27366 0.27940 0.29490 0.29594 0.30530 0.31379 0.31790 0.32051 0.33612 0.34910 0.35521 0.36337 0.38091 0.38373 0.38641 0.39338 0.40671 0.42150 0.42390 0.42798 0.42865 0.43931 0.44714 0.46375 0.47934 0.48883 0.49511 0.52395 0.54774 0.55574 0.56777 0.59359 0.59798 0.62821 0.63557 0.66196 0.66295 0.67571 0.73071 0.76743 0.78807 0.81263 0.83787 0.87732 0.89373 0.91486 0.93063 0.94633 0.97121 0.98404 1.00757 1.02424 1.05883 1.06394 1.07517 1.08464 1.10664 1.14886 1.17446 1.19836 1.21430 1.24260 1.26894 1.31505 1.34009 1.35629 1.39771 1.44331 1.50977 22.29480 22.51053 22.57515 22.60164 22.62376 22.63912 22.64516 22.70091 22.72447 22.75045 22.82173 31.48814 31.54917 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.707539 0.004743 0.370357 0.159655 0.099245 0.384861 0.402403 -0.735818 -0.352082 -0.841812 -0.515083 -0.844335 -0.389162 0.220410 0.213741 0.239420 0.228321 0.227198 0.256829 0.235062 0.235008 0.235444 0.234453 0.327908 0.310772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.068858 0.004743 0.370357 0.159655 0.099245 0.384861 0.402403 -0.515408 -0.138341 -0.146873 -0.258254 -0.138821 -0.154709 0.00000 -2.30474923e+00 1.55380598e-01 5.69627506e-03 1.94358436e+02 -8.11928704e+00 1.55226099e+02 -1.49985393e-02 -4.83603640e-02 6.29494711e+01 -11.5763 -10.7394 -0.0009 -0.0007 -0.0006 4.8447 44.4894 110.5746 128.2731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9539 110.5649 128.2651 162.9845 185.5493 250.0448 273.8426 303.1049 328.7535 334.7111 378.8323 396.7375 415.3848 418.0490 465.9065 522.5486 545.0727 555.2177 606.4359 638.5414 695.3768 707.2453 782.4134 809.6931 835.1246 876.5686 894.7928 921.6480 962.5503 988.7876 1020.4755 1036.5104 1045.5747 1048.6407 1064.5222 1080.5627 1146.8114 1204.4980 1245.1770 1277.8176 1309.0766 1368.2344 1387.5150 1398.8677 1404.3285 1420.2273 1426.2239 1448.6211 1467.7792 1471.5526 1478.2141 1485.6686 1503.3013 1576.3628 1582.2572 1630.0721 1640.4299 2949.6126 2976.9576 3011.2784 3054.2752 3084.7527 3108.1122 3109.8429 3123.3210 3129.8992 3159.1832 3570.5871 3709.8731 1.3633 2.8727 2.1375 3.1822 1.1319 2.8259 3.6199 2.9529 2.7053 3.0243 1.2293 2.6324 1.2065 6.3266 5.5237 5.0794 3.1340 3.0590 4.5128 5.4053 3.3389 5.0176 5.0625 2.4483 1.5385 1.6169 2.1950 1.5155 1.4248 1.9824 2.4326 1.5086 1.7534 1.5925 2.5972 2.3649 3.0562 1.6093 1.5856 1.9999 3.2046 2.0338 2.5134 1.2461 1.6124 2.3523 4.0834 2.8229 1.7449 1.0453 1.0446 1.2671 1.7172 7.8424 5.5802 3.4476 1.3833 1.0422 1.0373 1.0977 1.0973 1.0988 1.0916 1.0910 1.0892 1.0877 1.0962 1.0450 1.1034 0.0016 0.0207 0.0207 0.0498 0.0230 0.1041 0.1599 0.1598 0.1723 0.1996 0.1039 0.2441 0.1227 0.6514 0.7064 0.8172 0.5486 0.5556 0.9778 1.2985 0.9512 1.4787 1.8259 0.9457 0.6322 0.7320 1.0355 0.7585 0.7778 1.1420 1.4926 0.9549 1.1294 1.0318 1.7341 1.6269 2.3682 1.3756 1.4484 1.9239 3.2356 2.2433 2.8509 1.4366 1.8736 2.7955 4.8938 3.4903 2.2148 1.3337 1.3449 1.6478 2.2864 11.4819 8.2310 5.3973 2.1932 5.3424 5.4161 5.8645 6.0311 6.1605 6.2132 6.2168 6.2602 6.2778 6.4458 7.8492 8.9475 1.0424 0.8745 0.5563 5.1545 0.2059 3.5796 0.1309 2.0536 0.6213 2.8245 236.3344 9.0734 33.8482 0.3409 0.9131 0.0357 4.3882 0.2054 6.6150 5.9640 1.6826 2.5832 7.5133 3.4719 31.2100 39.8831 4.6554 1.8524 0.0001 4.1039 10.0449 1.1228 11.3962 8.4517 3.6836 0.2260 6.5959 7.7808 8.6964 9.2383 62.9569 41.8441 2.0509 9.3584 11.8565 2.5807 38.3962 27.1021 1.5183 14.4390 12.3237 27.9842 61.1672 24.8406 16.4472 71.8474 328.0388 49.0524 29.7717 27.5225 17.3403 18.0071 9.0121 32.0647 24.2561 9.2897 41.1727 80.1888 22.1136 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 -0.01 0.67 -0.38 0.26 -0.11 0.37 -0.25 -0.13 0.00 0.00 0.02 -0.01 -0.02 0.07 0.01 0.02 0.07 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.29 0.00 0.00 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