Gaussian 09 GINC-KIMIK2076 CBGUSER 000189299 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1545999999999 0 1 AuxInfo=1/0/N:13,17,15,14,12,11,16,8,10,6,7,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:29ONN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1;;s2;s3s6;s7;s2s3s4;s5s8;s6;s10s11;s2;s8;s14;s5s15;s1;s11;s12;s13;s13;s13;s14;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15468.inp" -scrdir="/scratch/" chk=000189299.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189299 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 0 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 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 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 4 17 6 9 13 7 9 9 24 10 16 7 11 8 10 14 12 12 18 19 20 21 22 15 23 16 25 26 27 28 29 1.4221 1.4577 1.403 1.4308 1.465 1.3981 1.3561 1.4371 1.03 1.3842 1.3366 1.4288 1.4252 1.43 1.425 1.4206 1.4499 1.3651 1.0869 1.0929 1.1057 1.1059 1.1059 1.3779 1.0927 1.4264 1.087 1.0973 1.0926 1.0953 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 4 6 6 9 7 1 1 9 10 2 2 7 3 3 6 7 7 10 2 2 3 5 5 8 6 6 12 10 10 11 2 2 2 20 20 21 8 8 15 14 14 16 5 5 15 1 1 1 27 27 28 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 9 13 13 9 9 24 24 16 7 11 11 6 8 8 10 14 14 3 4 4 8 12 12 12 18 18 11 19 19 20 21 22 21 22 22 15 23 23 16 25 25 15 26 26 27 28 29 28 29 29 109.7794 106.5565 126.0735 127.1655 106.0073 109.9553 101.6694 112.2934 118.3629 105.784 132.0917 122.1221 110.4478 129.4932 120.058 117.0323 124.1136 118.854 111.1676 124.2518 124.489 121.3054 117.4881 121.2065 118.0253 119.9777 121.9968 121.5536 116.8937 121.5527 110.7488 110.7985 111.3386 107.128 109.0616 107.6176 119.1336 118.7827 122.0837 118.9485 121.4862 119.5653 123.3956 116.5614 120.043 110.4157 100.9757 110.3794 112.1015 110.9492 111.6264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 17 17 4 4 4 9 9 13 13 6 6 13 13 6 6 6 9 9 9 9 9 7 7 1 1 24 24 16 16 10 10 2 2 11 11 2 2 7 7 3 3 6 6 7 7 14 14 7 7 10 10 5 5 8 8 6 6 18 18 8 8 23 23 14 14 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 4 4 17 17 17 6 6 6 6 9 9 9 9 13 13 13 13 13 13 7 7 9 9 9 9 9 9 10 10 16 16 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 9 24 27 28 29 7 11 7 11 3 4 3 4 20 21 22 20 21 22 6 8 2 4 2 3 2 3 8 12 15 26 3 8 3 8 12 18 12 18 10 14 10 14 5 12 5 12 15 23 15 23 11 19 11 19 10 19 10 19 16 25 16 25 5 26 5 26 -92.1278 148.7228 -60.4657 -179.2251 62.5759 -1.8802 178.6634 -176.9726 3.571 1.849 -174.8013 176.8713 0.2209 -135.0923 -16.3557 103.3784 50.814 169.5506 -70.7153 -0.2537 -179.8739 -0.9789 175.6619 -110.9203 72.8701 1.5021 -174.7076 0.0463 -179.8856 0.0369 -179.9861 1.375 -178.9637 -179.1013 0.56 178.8438 -1.0348 -0.5386 179.5829 179.3439 -0.5223 -0.2449 179.8889 -179.9917 -0.0623 -0.1181 179.8113 179.9706 0.0423 0.1066 -179.8216 -179.9919 0.0382 0.076 -179.8938 0.2186 -179.8129 -179.9055 0.063 -0.0287 -179.9884 179.897 -0.0627 -0.0461 179.9777 179.9144 -0.0618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7220 LenP2D= 24152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.01D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00137 0.00418 0.00924 0.01542 0.01618 0.01666 0.01682 0.01723 0.01762 0.01818 0.01934 0.01962 0.01999 0.02053 0.02084 0.02149 0.02229 0.02262 0.03365 0.03707 0.04155 0.07222 0.08328 0.10232 0.10758 0.11646 0.15778 0.15835 0.15989 0.15997 0.16001 0.16007 0.16036 0.16106 0.16365 0.16706 0.17830 0.21196 0.22097 0.22431 0.23417 0.24456 0.24710 0.24846 0.24905 0.25062 0.25806 0.26133 0.27195 0.32918 0.33065 0.33082 0.33825 0.33984 0.34135 0.34438 0.34485 0.34508 0.34568 0.35164 0.35213 0.35324 0.36451 0.37000 0.37719 0.38685 0.39984 0.40176 0.40939 0.41404 0.42020 0.42659 0.42915 0.43778 0.46360 0.47714 0.49528 0.50197 0.51726 0.56190 RFO step: Lambda=-1.03026989D-06. 1 2 3 0.00189360 0.00000286 0.00000000 0.00000581 0.00000538 0.00000538 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 R27 R28 R29 R30 R31 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 A44 A45 A46 A47 A48 A49 A50 A51 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.78441 2.80051 2.66695 2.66501 2.76523 2.65916 2.54556 2.65024 1.94051 2.62747 2.54900 2.68908 2.68459 2.70258 2.74489 2.69813 2.72044 2.64191 2.06996 2.06690 2.08966 2.08171 2.08970 2.64194 2.06836 2.70530 2.06857 2.07322 2.08833 2.08346 2.08381 1.90014 1.84987 2.20998 2.22307 1.82255 2.00204 1.86179 2.03766 2.05495 1.83887 2.29816 2.14616 1.93753 2.25107 2.09452 2.04806 2.16911 2.06602 1.97561 2.11867 2.18515 2.12690 2.05270 2.10358 2.05071 2.12860 2.10387 2.12325 2.04018 2.11975 1.93172 1.90732 1.95300 1.87186 1.90260 1.89522 2.07697 2.07725 2.12896 2.07770 2.11716 2.08832 2.16382 2.02413 2.09523 1.93109 1.81064 1.91522 1.93302 1.93484 1.93554 -1.60179 2.39642 -0.98913 -3.06282 1.15135 -0.02058 3.12089 -3.13895 0.00252 0.00929 -3.04385 3.12742 0.07429 -2.43974 -0.38209 1.71761 0.72995 2.78760 -1.39589 -0.02007 3.13309 0.00643 3.05560 -2.53069 0.71044 -0.33429 2.90683 -0.00110 -3.14144 0.00019 -3.14105 0.02582 -3.12616 -3.11567 0.01555 3.12797 -0.01430 -0.01377 3.12715 3.12100 -0.02030 -0.00813 3.13376 -3.14027 0.00003 0.00105 3.14134 3.14124 -0.00244 -0.00005 3.13946 -3.14140 0.00159 0.00143 -3.13876 0.00515 -3.13790 -3.13577 0.00436 -0.00080 3.14037 -3.14025 0.00092 0.00077 -3.14118 -3.14040 0.00083 -0.00018 0.00003 0.00008 0.00001 0.00006 0.00006 -0.00005 -0.00005 -0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00004 0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00004 -0.00008 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00006 0.00010 0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00013 0.00018 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00009 -0.00002 -0.00002 0.00013 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00006 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 0.00006 0.00013 -0.00009 0.00003 0.00025 -0.00024 0.00028 0.00011 0.00007 0.00004 -0.00003 -0.00002 -0.00009 0.00007 0.00007 -0.00004 0.00012 0.00003 0.00001 -0.00012 0.00002 -0.00006 0.00007 0.00000 0.00003 0.00003 0.00000 0.00011 0.00001 0.00007 -0.00020 -0.00004 -0.00014 0.00023 0.00001 0.00004 0.00047 -0.00009 -0.00010 0.00001 -0.00010 0.00009 -0.00009 0.00008 0.00001 -0.00003 0.00000 0.00003 0.00011 -0.00016 0.00001 0.00004 -0.00006 0.00002 -0.00010 0.00010 0.00000 0.00001 -0.00012 0.00011 0.00039 -0.00001 -0.00017 -0.00026 0.00019 -0.00016 -0.00007 -0.00001 0.00008 0.00002 0.00005 -0.00007 0.00008 0.00003 -0.00012 -0.00001 0.00023 0.00004 0.00001 -0.00016 -0.00010 0.00006 -0.00026 -0.00021 -0.00035 -0.00038 0.00020 0.00077 0.00063 0.00120 -0.00003 0.00004 -0.00043 -0.00036 0.00236 0.00227 0.00196 0.00287 0.00277 0.00246 0.00030 -0.00022 -0.00016 -0.00031 -0.00150 -0.00139 -0.00084 -0.00074 0.00004 -0.00011 0.00000 0.00000 -0.00032 0.00015 -0.00082 -0.00036 -0.00038 -0.00030 0.00027 0.00035 0.00079 0.00061 0.00023 0.00005 -0.00019 -0.00005 -0.00002 0.00012 0.00016 0.00015 -0.00003 -0.00003 0.00011 0.00000 -0.00003 -0.00014 -0.00008 0.00004 -0.00015 -0.00004 0.00006 0.00004 0.00006 0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00037 0.00002 0.00006 -0.00002 0.00007 0.00002 0.00001 -0.00030 -0.00015 0.00002 -0.00001 0.00000 -0.00006 -0.00004 0.00002 -0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00014 -0.00013 0.00012 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 0.00020 -0.00011 0.00032 -0.00020 -0.00011 0.00032 0.00020 0.00015 0.00001 0.00002 0.00003 -0.00006 0.00005 -0.00010 0.00005 -0.00001 0.00002 0.00000 0.00015 -0.00018 0.00006 -0.00002 0.00004 -0.00002 0.00003 0.00004 -0.00008 0.00000 0.00006 -0.00006 -0.00040 -0.00025 0.00042 0.00032 -0.00018 0.00009 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00006 -0.00008 -0.00012 0.00006 0.00011 0.00008 -0.00040 -0.00103 0.00007 0.00008 0.00008 -0.00018 -0.00071 -0.00073 -0.00127 0.00020 -0.00010 0.00077 0.00047 0.00095 0.00095 0.00117 0.00027 0.00028 0.00049 0.00001 0.00032 -0.00013 0.00017 -0.00111 -0.00145 -0.00038 -0.00073 0.00001 0.00007 -0.00005 0.00003 0.00011 -0.00017 0.00059 0.00031 0.00050 0.00024 -0.00012 -0.00038 -0.00066 -0.00042 -0.00032 -0.00008 0.00023 0.00017 0.00001 -0.00006 -0.00023 -0.00022 0.00001 0.00002 -0.00005 0.00010 0.00001 0.00016 -0.00004 -0.00020 0.00021 0.00006 -0.00005 -0.00004 -0.00006 -0.00005 0.00007 -0.00001 0.00006 -0.00002 -0.00092 0.00007 0.00019 -0.00011 0.00010 0.00026 -0.00023 -0.00002 -0.00003 0.00009 0.00003 -0.00003 -0.00008 -0.00013 0.00009 0.00005 -0.00010 0.00015 0.00002 0.00001 0.00003 -0.00011 0.00007 0.00003 0.00000 0.00002 0.00002 0.00000 0.00006 -0.00001 0.00004 0.00001 -0.00016 0.00015 0.00001 -0.00011 0.00036 0.00068 0.00006 -0.00009 0.00004 -0.00008 0.00003 -0.00005 -0.00001 0.00006 -0.00004 0.00002 0.00003 0.00027 -0.00033 0.00008 0.00002 -0.00002 0.00001 -0.00007 0.00014 -0.00008 0.00001 -0.00006 0.00004 -0.00001 -0.00026 0.00025 0.00006 0.00002 -0.00006 -0.00005 -0.00001 0.00007 0.00002 0.00004 -0.00006 0.00008 0.00001 -0.00009 -0.00007 0.00015 -0.00008 0.00007 -0.00005 -0.00002 -0.00035 -0.00130 -0.00015 -0.00028 -0.00030 0.00003 0.00006 -0.00011 -0.00008 0.00017 -0.00003 0.00031 0.00011 0.00331 0.00322 0.00312 0.00314 0.00305 0.00295 0.00031 0.00010 -0.00030 -0.00011 -0.00261 -0.00284 -0.00123 -0.00147 0.00005 -0.00004 -0.00005 0.00003 -0.00022 -0.00003 -0.00024 -0.00005 0.00013 -0.00005 0.00016 -0.00003 0.00014 0.00019 -0.00009 -0.00003 0.00004 0.00012 -0.00001 0.00007 -0.00007 -0.00007 -0.00001 -0.00001 0.00006 0.00010 -0.00002 0.00002 -0.00012 -0.00016 0.00006 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00006 0.00004 -0.00005 2.78349 2.80058 2.66714 2.66490 2.76533 2.65942 2.54533 2.65022 1.94048 2.62756 2.54903 2.68905 2.68452 2.70245 2.74498 2.69818 2.72035 2.64206 2.06997 2.06690 2.08969 2.08160 2.08977 2.64196 2.06836 2.70531 2.06859 2.07322 2.08839 2.08345 2.08385 1.90015 1.84972 2.21013 2.22308 1.82244 2.00240 1.86247 2.03772 2.05486 1.83891 2.29808 2.14619 1.93749 2.25106 2.09458 2.04801 2.16913 2.06605 1.97588 2.11833 2.18523 2.12692 2.05268 2.10359 2.05065 2.12874 2.10379 2.12326 2.04013 2.11980 1.93171 1.90706 1.95325 1.87192 1.90261 1.89515 2.07692 2.07723 2.12903 2.07773 2.11720 2.08826 2.16389 2.02415 2.09514 1.93102 1.81079 1.91514 1.93309 1.93479 1.93552 -1.60214 2.39512 -0.98928 -3.06310 1.15105 -0.02054 3.12095 -3.13905 0.00244 0.00946 -3.04388 3.12774 0.07440 -2.43643 -0.37887 1.72073 0.73309 2.79065 -1.39294 -0.01976 3.13319 0.00613 3.05550 -2.53330 0.70759 -0.33553 2.90537 -0.00106 -3.14147 0.00014 -3.14102 0.02560 -3.12618 -3.11590 0.01550 3.12810 -0.01436 -0.01361 3.12712 3.12113 -0.02010 -0.00822 3.13373 -3.14023 0.00015 0.00103 3.14141 3.14117 -0.00251 -0.00007 3.13944 -3.14134 0.00169 0.00141 -3.13874 0.00503 -3.13806 -3.13571 0.00438 -0.00079 3.14037 -3.14024 0.00092 0.00080 -3.14125 -3.14037 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000037 0.007597 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.123411e-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 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 4 17 6 9 13 7 9 9 24 10 16 7 11 8 10 14 12 12 18 19 20 21 22 15 23 16 25 26 27 28 29 1.4734 1.482 1.4113 1.4103 1.4633 1.4072 1.3471 1.4024 1.0269 1.3904 1.3489 1.423 1.4206 1.4301 1.4525 1.4278 1.4396 1.398 1.0954 1.0938 1.1058 1.1016 1.1058 1.3981 1.0945 1.4316 1.0946 1.0971 1.1051 1.1025 1.1027 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 A45 A46 A47 A48 A49 A50 A51 4 6 6 9 7 1 1 9 10 2 2 7 3 3 6 7 7 10 2 2 3 5 5 8 6 6 12 10 10 11 2 2 2 20 20 21 8 8 15 14 14 16 5 5 15 1 1 1 27 27 28 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 9 13 13 9 9 24 24 16 7 11 11 6 8 8 10 14 14 3 4 4 8 12 12 12 18 18 11 19 19 20 21 22 21 22 22 15 23 23 16 25 25 15 26 26 27 28 29 28 29 29 108.8702 105.99 126.6222 127.3728 104.4242 114.7084 106.6728 116.7493 117.7401 105.3592 131.6749 122.9659 111.0125 128.9769 120.0074 117.3449 124.2808 118.3743 113.1941 121.3907 125.1998 121.8626 117.6112 120.5262 117.4972 121.96 120.5428 121.6531 116.8939 121.4529 110.6793 109.2815 111.8986 107.2498 109.0108 108.588 119.0018 119.0174 121.9806 119.0437 121.3043 119.652 123.9776 115.9744 120.048 110.6434 103.7423 109.7338 110.7538 110.8582 110.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 17 17 4 4 4 9 9 13 13 6 6 13 13 6 6 6 9 9 9 9 9 7 7 1 1 24 24 16 16 10 10 2 2 11 11 2 2 7 7 3 3 6 6 7 7 14 14 7 7 10 10 5 5 8 8 6 6 18 18 8 8 23 23 14 14 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 4 4 17 17 17 6 6 6 6 9 9 9 9 13 13 13 13 13 13 7 7 9 9 9 9 9 9 10 10 16 16 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 9 24 27 28 29 7 11 7 11 3 4 3 4 20 21 22 20 21 22 6 8 2 4 2 3 2 3 8 12 15 26 3 8 3 8 12 18 12 18 10 14 10 14 5 12 5 12 15 23 15 23 11 19 11 19 10 19 10 19 16 25 16 25 5 26 5 -91.7761 137.3046 -56.6731 -175.4866 65.9675 -1.179 178.814 -179.8483 0.1446 0.5321 -174.3999 179.1882 4.2562 -139.7866 -21.8923 98.4117 41.8231 159.7174 -79.9786 -1.15 179.5125 0.3682 175.0733 -144.9978 40.7049 -19.1536 166.5492 -0.0633 -179.991 0.0112 -179.9689 1.4792 -179.1156 -178.5145 0.8907 179.2193 -0.8196 -0.7888 179.1723 178.8199 -1.1629 -0.4659 179.5513 -179.924 0.0017 0.0599 179.9856 179.9796 -0.1398 -0.003 179.8776 -179.989 0.0909 0.0822 -179.8378 0.2951 -179.7885 -179.6666 0.2498 -0.0459 179.9298 -179.9228 0.0528 0.0443 -179.9765 -179.9318 -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 = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:13,17,15,14,12,11,16,8,10,6,7,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:29ONN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1;;s2;s3s6;s7;s2s3s4;s5s8;s6;s10s11;s2;s8;s14;s5s15;s1;s11;s12;s13;s13;s13;s14;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.428596 0.000000 3.065005 2.299498 0.000000 1.422103 2.535193 2.472174 0.000000 7.888621 5.554310 4.990781 7.313228 0.000000 4.459810 1.403045 2.322093 3.656312 4.175982 0.000000 4.252984 2.258486 1.398111 3.593634 3.720494 1.428846 0.000000 5.514320 3.616783 2.557909 4.953813 2.448801 2.476599 1.430050 0.000000 2.341520 1.430812 1.356146 1.437126 5.908602 2.271535 2.199898 3.603487 0.000000 6.632347 4.170231 3.783711 6.004460 1.384241 2.793573 2.434754 1.425003 4.582333 0.000000 5.821382 2.584677 3.673057 5.028746 3.684539 1.425212 2.497689 2.903131 3.681188 2.457079 0.000000 6.742899 3.753327 4.204719 6.016380 2.423051 2.392269 2.826394 2.504790 4.596724 1.449928 1.365085 0.000000 3.994160 1.464965 3.712347 3.124756 6.677025 2.556405 3.686400 4.979688 2.593438 5.310392 3.224233 4.568817 0.000000 5.980078 4.772857 3.117486 5.578958 2.830476 3.805236 2.518304 1.420601 4.406153 2.450014 4.322002 3.789717 6.203924 0.000000 7.336940 5.999577 4.488710 6.954291 2.433112 4.886651 3.751324 2.413016 5.755815 2.779460 5.094287 4.229087 7.387704 1.377895 0.000000 8.162201 6.287267 5.238646 7.686114 1.336609 4.993683 4.186214 2.759943 6.360572 2.336777 4.790887 3.645696 7.549099 2.415770 1.426426 0.000000 1.457656 4.433743 3.263935 2.355865 8.061002 5.208845 4.603791 5.643708 3.103530 6.933082 6.612251 7.329767 5.258630 5.756525 7.066093 8.094874 0.000000 6.262564 2.910530 4.503161 5.442833 4.570613 2.181851 3.474390 3.989709 4.231231 3.455788 1.086865 2.148729 3.027025 5.408841 6.156123 5.759566 7.223711 0.000000 7.786150 4.705760 5.297592 7.055874 2.595585 3.404116 3.917702 3.465235 5.649783 2.174915 2.149238 1.092890 5.335927 4.624449 4.808812 3.929193 8.409141 2.512894 0.000000 3.578510 2.125173 4.117857 3.031568 7.466216 3.348669 4.324193 5.665649 2.878112 6.098231 4.097737 5.419080 1.105688 6.809934 8.039633 8.285145 4.976576 3.895624 6.192594 0.000000 4.974880 2.125945 4.409444 4.188889 6.505078 2.703270 4.054179 5.166985 3.478037 5.201864 2.852447 4.207303 1.105889 6.502620 7.564330 7.520811 6.232390 2.322758 4.796120 1.779260 0.000000 4.383626 2.132682 4.155833 3.283567 7.214781 3.184799 4.230071 5.516342 3.007992 5.864457 3.816531 5.129533 1.105946 6.700447 7.890263 8.072479 5.601000 3.571935 5.865439 1.801215 1.785063 0.000000 5.439726 4.869493 2.828331 5.150880 3.922988 4.175901 2.758053 2.169562 4.184246 3.435944 4.975180 4.669422 6.333371 1.092722 2.166129 3.426684 4.994828 6.044886 5.586498 6.834347 6.800001 6.788463 0.000000 1.917234 2.643302 3.319197 1.029989 7.916108 3.971141 4.242462 5.657208 2.061372 6.562217 5.222437 6.359854 2.704371 6.429119 7.791698 8.415210 3.126348 5.434679 7.338616 2.427591 3.799427 2.721026 6.089810 0.000000 7.917302 6.921972 5.204901 7.622557 3.395748 5.886096 4.663931 3.413891 6.528702 3.865203 6.169516 5.314238 8.341816 2.155173 1.087016 2.178629 7.463027 7.236389 5.863268 8.953247 8.579025 8.825493 2.526043 8.519489 0.000000 9.235935 7.364225 6.325722 8.778836 2.074145 6.049121 5.282504 3.857087 7.457674 3.318478 5.732672 4.496893 8.598648 3.410325 2.192220 1.097250 9.124086 6.643340 4.572981 9.344944 8.517589 9.117178 4.341523 9.512238 2.512118 0.000000 2.104637 4.984365 3.818910 2.621215 8.696412 5.821853 5.213038 6.254087 3.615450 7.573706 7.246383 7.983863 5.728337 6.305924 7.610706 8.690927 1.092551 7.842088 9.072141 5.490887 6.771757 5.873386 5.478373 3.306102 7.953984 9.714150 0.000000 1.983004 5.169233 4.110155 3.230456 8.692632 5.938988 5.363018 6.341515 3.949904 7.602558 7.296886 8.000792 5.909736 6.404428 7.659552 8.695948 1.095269 7.881426 9.058778 5.470328 6.830640 6.353652 5.637745 3.847926 8.006643 9.697469 1.814868 0.000000 2.107680 4.249191 2.589578 2.639623 7.159429 4.745458 3.895868 4.766489 2.885567 6.112699 6.123747 6.673069 5.327257 4.734721 6.017022 7.097606 1.097142 6.863362 7.756402 5.231843 6.226818 5.733515 3.928674 3.593346 6.377612 8.105972 1.804035 1.813585 0.000000 0.9012230 0.3042215 0.2317090 -9.99849 -9.96456 -9.95035 -9.93772 -9.93383 -9.92946 -9.92657 -9.92034 -9.91975 -9.91296 -9.90805 -9.90646 -1.00562 -0.94629 -0.86474 -0.83169 -0.79840 -0.76454 -0.73400 -0.69520 -0.67554 -0.66111 -0.61283 -0.58740 -0.57246 -0.55718 -0.52660 -0.50617 -0.49851 -0.46668 -0.46276 -0.44915 -0.44096 -0.43057 -0.40950 -0.40089 -0.39385 -0.38468 -0.38359 -0.38086 -0.37471 -0.35887 -0.35257 -0.33749 -0.32663 -0.31648 -0.29813 -0.27911 -0.26253 -0.24473 -0.22821 -0.21455 -0.20468 -0.19568 -0.18595 -0.07572 -0.05309 -0.03122 0.00317 0.03297 0.05065 0.05557 0.06406 0.08806 0.09260 0.10854 0.11067 0.11644 0.13010 0.13783 0.14093 0.14639 0.14971 0.15323 0.17733 0.18093 0.18494 0.18949 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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0.05978 0.28234 1.17429 0.81394 0.75797 0.32023 0.81973 0.93989 0.84604 -0.10755 -0.07602 0.21120 1.17427 0.81382 0.75516 0.43117 0.89496 0.88555 0.83718 -0.05345 0.19011 0.23284 1.17428 0.81379 0.75548 0.42354 0.91860 0.92908 0.79075 -0.24825 -0.14123 0.20367 1.17439 0.81419 0.77780 0.26160 0.86118 0.80894 0.85984 -0.04805 0.17344 0.20098 1.17435 0.81382 0.76013 0.42683 0.87016 0.92535 0.79416 0.09382 0.00950 0.21720 1.17431 0.81407 0.74857 0.52141 0.91815 0.93502 0.79486 0.04096 0.14579 0.25236 1.17437 0.81401 0.75431 0.53932 0.94490 0.91101 0.76485 0.06059 0.12834 0.22663 1.17421 0.81441 0.73130 0.72578 0.92705 0.81199 0.96260 0.19370 0.11467 0.20545 1.17436 0.81400 0.75728 0.52571 0.95532 0.92687 0.74155 0.10330 0.11238 0.21652 1.17437 0.81411 0.75539 0.50673 0.92493 0.93991 0.76397 -0.07978 0.14317 0.24437 1.17441 0.81416 0.76873 0.49998 0.96009 0.87411 0.75530 0.17232 0.14561 0.22156 1.17437 0.81429 0.75611 0.66654 0.98899 0.68212 0.97009 0.20511 0.05648 0.18036 0.51849 0.24861 0.51170 0.22751 0.50860 0.24314 0.50799 0.24332 0.50936 0.24113 0.51352 0.20960 0.50540 0.19918 0.51729 0.25066 0.51691 0.24510 0.51730 0.26225 0.51532 0.26846 0.51206 0.22941 -3.2996 2.3570 0.1361 4.0573 -97.6336 -76.3883 -104.1943 -12.9464 -0.5278 0.5149 -4.8949 16.3504 -11.4555 -12.9464 -0.5278 0.5149 20.3891 -5.4986 11.2638 0.4365 -17.8529 -4.8539 23.5282 -7.4083 6.3871 9.3107 -4277.4663 -1405.7414 -175.8865 4.9627 90.7069 91.5647 -16.6415 69.1605 -53.9667 -766.7824 -787.0236 -305.3808 -24.7891 8.6871 52.8657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:13,17,15,14,12,11,16,8,10,6,7,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:29ONN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1;;s2;s3s6;s7;s2s3s4;s5s8;s6;s10s11;s2;s8;s14;s5s15;s1;s11;s12;s13;s13;s13;s14;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668704 0.000000 2.929248 2.302122 0.000000 1.473444 2.452768 2.441177 0.000000 7.910159 5.585131 5.030102 7.297012 0.000000 4.626719 1.411288 2.332606 3.592381 4.198453 0.000000 4.243903 2.254000 1.407166 3.544372 3.754144 1.422999 0.000000 5.448276 3.614755 2.560686 4.909796 2.485012 2.470987 1.430143 0.000000 2.421865 1.410262 1.347050 1.402447 5.918687 2.253243 2.176926 3.580567 0.000000 6.682724 4.194963 3.818214 5.978361 1.390398 2.809633 2.462436 1.452533 4.586246 0.000000 6.026731 2.583807 3.683695 4.953007 3.715620 1.420626 2.498623 2.911683 3.656748 2.477756 0.000000 6.900750 3.780234 4.230480 5.972645 2.420953 2.409701 2.840844 2.511281 4.594770 1.439597 1.398036 0.000000 4.339595 1.463298 3.710544 3.030437 6.713412 2.568430 3.683293 4.981731 2.575912 5.339470 3.230766 4.606778 0.000000 5.790097 4.776089 3.120727 5.556387 2.866019 3.807453 2.526685 1.427789 4.392353 2.473782 4.337829 3.797928 6.209529 0.000000 7.170356 6.020015 4.511837 6.950439 2.455044 4.902361 3.775731 2.434896 5.760027 2.796449 5.121585 4.235896 7.411516 1.398052 0.000000 8.083531 6.310528 5.265268 7.671606 1.348870 5.010453 4.211342 2.785297 6.363351 2.344903 4.820920 3.648291 7.578328 2.438701 1.431581 0.000000 1.481965 4.566378 3.244319 2.404104 8.136685 5.325146 4.649844 5.660886 3.185406 7.019012 6.743000 7.454454 5.408340 5.709498 7.039402 8.114752 0.000000 6.572380 2.941489 4.537335 5.391061 4.590690 2.205767 3.493861 4.007043 4.237511 3.471125 1.095374 2.170433 3.067069 5.433053 6.185634 5.784823 7.408331 0.000000 7.969604 4.731724 5.324157 7.009117 2.591487 3.420372 3.933498 3.478268 5.647309 2.166384 2.178664 1.093755 5.374927 4.639319 4.820083 3.936191 8.545313 2.525429 0.000000 3.978687 2.122938 4.077621 2.864441 7.526865 3.377821 4.313311 5.667119 2.818052 6.149757 4.149710 5.497760 1.105800 6.801032 8.057464 8.325121 5.229074 4.000019 6.283427 0.000000 5.302591 2.102219 4.378860 4.063617 6.536881 2.702173 4.029259 5.153373 3.423794 5.223468 2.871713 4.254649 1.101595 6.487744 7.570143 7.540748 6.409919 2.396787 4.854480 1.777290 0.000000 4.724593 2.138017 4.202794 3.294971 7.215238 3.171935 4.238228 5.517177 3.061225 5.860491 3.753335 5.105237 1.105824 6.722776 7.919889 8.084174 5.621957 3.507313 5.826453 1.800638 1.792475 0.000000 5.159401 4.877188 2.834943 5.147907 3.960457 4.184942 2.773354 2.180065 4.180833 3.466002 4.994353 4.684963 6.340467 1.094528 2.184820 3.449035 4.897157 6.076629 5.606740 6.811196 6.780159 6.833224 0.000000 2.023292 2.638242 3.315310 1.026875 7.948066 3.978087 4.239302 5.653338 2.077908 6.588504 5.220904 6.385687 2.688571 6.427772 7.810206 8.437017 3.164259 5.464529 7.364193 2.224771 3.730688 2.918533 6.091618 0.000000 7.692739 6.947451 5.231329 7.632142 3.423548 5.908113 4.694042 3.441013 6.539877 3.889676 6.203703 5.328642 8.369933 2.177864 1.094641 2.190484 7.404233 7.273522 5.882077 8.968081 8.586777 8.868745 2.546517 8.541631 0.000000 9.149907 7.387552 6.352133 8.765035 2.078301 6.065835 5.307436 3.882291 7.460342 3.323826 5.763627 4.498480 8.628677 3.433788 2.196799 1.097101 9.139832 6.666933 4.578962 9.388522 8.540650 9.125608 4.364283 9.533979 2.522482 0.000000 2.138273 4.895018 3.861331 2.634898 8.733350 5.759325 5.218050 6.280678 3.615452 7.588742 7.152477 7.937903 5.568644 6.397742 7.722704 8.760335 1.105097 7.740558 9.012555 5.414938 6.634134 5.567854 5.624752 3.252535 8.103855 9.788028 0.000000 2.046472 5.486219 4.074367 3.316365 8.834675 6.218520 5.469236 6.383663 4.105619 7.778828 7.633987 8.294971 6.309914 6.276382 7.548845 8.708077 1.102519 8.321203 9.387794 6.015083 7.284620 6.597426 5.371663 3.952583 7.800310 9.698079 1.816664 0.000000 2.125026 4.383069 2.617327 2.697291 7.251759 4.869217 3.972888 4.813301 2.989809 6.214967 6.253466 6.799300 5.458820 4.724996 6.023797 7.141802 1.102706 7.033334 7.888937 5.479541 6.393951 5.701034 3.875188 3.649012 6.356389 8.145045 1.817960 1.816275 0.000000 0.8634021 0.3073192 0.2288172 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7213 LenP2D= 24098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.27D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -757.445531208068 -757.443214091428 0.002317116640 -757.605446750908 -0.162232659480 -757.628786570606 -0.023339819698 -757.656041294299 -0.027254723693 -757.659105572062 -0.003064277763 -757.659308818024 -0.000203245962 -757.659339068773 -0.000030250749 -757.659346670033 -0.000007601260 -757.659404252007 -0.000057581974 -757.659404407957 -0.000000155950 -757.659404458585 -0.000000050628 -757.659404558208 -0.000000099623 -757.659404568394 -0.000000010186 -757.659404569133 -0.000000000739 -757.659404569180 -0.000000000047 -757.659404569164 0.000000000016 -757.659404569 17 7.545161287919e+02 -4.041512785713e+03 1.391283226900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29815364e+00 9.27331703e-01 5.35638353e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017411780 -0.018343350 0.032631945 -0.003524786 -0.004677709 -0.004003124 -0.009971086 -0.000208704 -0.002769716 0.028892831 0.029279120 -0.017415263 0.005348858 0.011102932 0.001812874 0.001498023 -0.006647341 -0.000390464 -0.006857342 0.007463935 0.003823342 -0.013890942 -0.002662204 -0.000897518 0.009712456 0.005304079 -0.005960388 0.010542184 0.011735548 0.002136443 -0.027912263 0.006772213 -0.000702305 0.024053515 -0.013113139 -0.000788748 -0.003062094 0.002566314 0.000757580 -0.015220705 -0.000991578 -0.000804087 0.012567091 -0.005220101 -0.000183585 0.004414307 -0.006448951 -0.000714641 -0.001672169 -0.001545699 0.007891755 0.001536360 0.006362042 0.001002779 0.001094162 -0.000607894 0.000036108 0.000257269 -0.000614887 -0.000397758 0.000010484 -0.004276847 -0.000627648 -0.000142896 0.000330696 -0.000109130 -0.000955187 -0.000698853 -0.000171476 0.001771069 0.003975621 -0.007864923 0.001322229 -0.004931051 -0.000711474 0.000051275 0.000404096 0.000088273 -0.004272084 -0.003371856 -0.006547430 -0.001696227 -0.008464505 0.001391517 0.003517447 -0.002471928 -0.000512937 0.032631945 0.009141856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.664920534388 -757.669138026053 -0.004217491665 -757.669071165363 0.000066860689 -757.669178138022 -0.000106972658 -757.669178577092 -0.000000439070 -757.669180597495 -0.000002020402 -757.669186707773 -0.000006110278 -757.669186911998 -0.000000204225 -757.669186836242 0.000000075756 -757.669186986890 -0.000000150648 -757.669186993107 -0.000000006217 -757.669186993292 -0.000000000185 -757.669186993368 -0.000000000076 -757.669186993383 -0.000000000015 -757.669186993 14 7.541347079929e+02 -4.031375386961e+03 1.386526161512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13263 0.85908 0.97114 0.92674 1.33817 0.90507 1.08413 0.47255 0.17159 0.36779 1.15915 0.83106 0.82073 0.71587 0.96890 0.95902 1.16699 0.11213 0.07798 0.42719 1.15974 0.83030 0.88045 0.77069 0.89404 1.10777 0.92459 -0.07094 0.27154 0.30581 1.15946 0.83078 0.85110 0.78636 0.94916 0.87759 1.16152 0.13969 0.11225 0.42918 1.15979 0.83027 0.89001 0.75874 1.04893 1.03911 0.82362 0.12968 0.05498 0.28710 1.17429 0.81394 0.75774 0.32013 0.81351 0.94170 0.85141 -0.10272 -0.09697 0.21445 1.17428 0.81381 0.75520 0.44082 0.89286 0.88821 0.83316 -0.06704 0.18271 0.23215 1.17431 0.81382 0.75363 0.44292 0.91185 0.92490 0.78625 -0.25540 -0.14771 0.21621 1.17434 0.81421 0.78078 0.21382 0.86144 0.83092 0.86190 -0.05500 0.16106 0.19357 1.17437 0.81384 0.76036 0.42950 0.86374 0.92635 0.78747 0.09597 0.01104 0.22345 1.17433 0.81411 0.74671 0.54006 0.90879 0.93252 0.78888 0.04955 0.14433 0.26183 1.17438 0.81403 0.75271 0.55273 0.93355 0.91327 0.76349 0.06061 0.12523 0.23684 1.17421 0.81442 0.73258 0.71944 0.92650 0.81239 0.96286 0.18476 0.11250 0.20682 1.17439 0.81403 0.75716 0.53838 0.94795 0.92762 0.73212 0.10735 0.10870 0.22311 1.17439 0.81414 0.75455 0.51445 0.91622 0.93748 0.75940 -0.07539 0.13729 0.25337 1.17443 0.81417 0.76897 0.50212 0.95706 0.87186 0.75087 0.17090 0.13901 0.22788 1.17440 0.81430 0.75465 0.67485 0.98435 0.76289 0.87539 0.20757 0.09854 0.14208 0.51440 0.25589 0.51155 0.23079 0.51069 0.26174 0.50968 0.23914 0.50911 0.23716 0.51284 0.21430 0.49882 0.20190 0.51408 0.26009 0.51691 0.24714 0.51230 0.27100 0.51168 0.26719 0.50881 0.22659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.228895 -0.238998 -0.074012 -0.297097 -0.022236 0.312501 -0.146146 0.379226 0.162941 -0.086082 -0.361114 -0.326852 -0.646469 -0.330799 -0.185899 -0.377264 -0.489025 0.229712 0.257658 0.227562 0.251185 0.253727 0.272860 0.299283 0.225838 0.235954 0.216706 0.221134 0.264599 0.00000 -1.78576714e+00 9.25111478e-01 -1.34260415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5390 2.3514 -0.3413 5.1233 -93.7051 -76.1907 -104.6664 -12.8222 2.1637 2.6871 -2.1844 15.3300 -13.1456 -12.8222 2.1637 2.6871 -11.0540 -8.2872 -6.9172 -3.0507 -17.7248 -10.3720 21.4198 -5.7175 -0.7265 -6.9219 -4158.0762 -1461.4966 -153.5058 -18.1472 162.2363 85.1795 -11.5605 131.5592 -16.3784 -766.5374 -786.9557 -325.1965 33.2435 27.9021 36.3063 0 -757.669187 7.932E-9 5.856E-5 -1.6240368,11.3975017,-9.7734649,-9.5329689,1.6086948,1.9977759 C01 [X(C12H12N4O1)] -1.7857671 0.9251115 -0.1342604 @ 0.000077728 0.000137448 -0.000104638 -0.000047332 -0.000005730 0.000230229 -0.000118170 -0.000001628 0.000018735 -0.000000414 -0.000158912 0.000156867 0.000037859 0.000013798 0.000003373 0.000093532 -0.000051117 -0.000036450 0.000103566 0.000051593 -0.000025116 -0.000066959 -0.000005184 0.000011413 0.000031176 0.000021163 -0.000046182 -0.000006835 0.000067133 -0.000009668 -0.000108395 -0.000009282 0.000004749 0.000067513 -0.000057605 0.000019115 -0.000076492 -0.000051710 -0.000156863 -0.000002908 -0.000011779 0.000003752 0.000003892 0.000002388 0.000000320 -0.000006448 -0.000002358 0.000000565 -0.000012573 -0.000044991 -0.000005926 0.000015034 0.000009704 -0.000023338 -0.000001309 0.000004178 0.000003457 0.000097617 0.000077983 0.000048789 -0.000026294 -0.000089997 -0.000007522 -0.000061721 0.000102824 -0.000019076 0.000001090 0.000002144 -0.000000178 0.000005513 -0.000015989 -0.000051498 0.000007912 -0.000000971 0.000001741 0.000001511 0.000001687 0.000004483 -0.000006813 0.000003505 -0.000014559 -0.000002444 -0.000005188 -0.000004274 0.000001165 0.000016895 -0.000002300 216.1545999999999 AuxInfo=1/0/N:13,17,15,14,12,11,16,8,10,6,7,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:29ONN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1;;s2;s3s6;s7;s2s3s4;s5s8;s6;s10s11;s2;s8;s14;s5s15;s1;s11;s12;s13;s13;s13;s14;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189299 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1545999999999 0 1 AuxInfo=1/0/N:13,17,15,14,12,11,16,8,10,6,7,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:29ONN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1;;s2;s3s6;s7;s2s3s4;s5s8;s6;s10s11;s2;s8;s14;s5s15;s1;s11;s12;s13;s13;s13;s14;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8429.inp" -scrdir="/scratch/" chk=000189299-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 000189299 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 0 2 2 2 2 0 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 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| 0.000256 0.000073 0.071138 0.014694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.559975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.0453330244 194 456 194 60 60 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:13,17,15,14,12,11,16,8,10,6,7,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:29ONN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1;;s2;s3s6;s7;s2s3s4;s5s8;s6;s10s11;s2;s8;s14;s5s15;s1;s11;s12;s13;s13;s13;s14;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668704 0.000000 2.929249 2.302122 0.000000 1.473444 2.452768 2.441177 0.000000 7.910159 5.585131 5.030102 7.297012 0.000000 4.626720 1.411288 2.332606 3.592381 4.198453 0.000000 4.243903 2.253999 1.407166 3.544371 3.754144 1.422999 0.000000 5.448277 3.614755 2.560686 4.909796 2.485011 2.470988 1.430144 0.000000 2.421864 1.410263 1.347051 1.402446 5.918688 2.253243 2.176926 3.580568 0.000000 6.682724 4.194963 3.818213 5.978361 1.390398 2.809633 2.462436 1.452532 4.586247 0.000000 6.026731 2.583807 3.683696 4.953008 3.715621 1.420627 2.498623 2.911683 3.656749 2.477757 0.000000 6.900751 3.780234 4.230481 5.972645 2.420954 2.409702 2.840844 2.511281 4.594771 1.439598 1.398036 0.000000 4.339595 1.463298 3.710545 3.030437 6.713411 2.568430 3.683292 4.981731 2.575913 5.339470 3.230766 4.606777 0.000000 5.790096 4.776088 3.120726 5.556386 2.866019 3.807453 2.526684 1.427789 4.392353 2.473781 4.337829 3.797928 6.209528 0.000000 7.170356 6.020015 4.511836 6.950438 2.455044 4.902362 3.775731 2.434896 5.760027 2.796448 5.121586 4.235896 7.411515 1.398052 0.000000 8.083531 6.310528 5.265268 7.671606 1.348869 5.010453 4.211342 2.785297 6.363351 2.344902 4.820920 3.648291 7.578327 2.438701 1.431581 0.000000 1.481964 4.566377 3.244319 2.404103 8.136685 5.325145 4.649843 5.660886 3.185405 7.019012 6.743000 7.454454 5.408340 5.709498 7.039401 8.114752 0.000000 6.572380 2.941489 4.537335 5.391061 4.590691 2.205767 3.493861 4.007042 4.237511 3.471126 1.095373 2.170433 3.067068 5.433053 6.185634 5.784823 7.408331 0.000000 7.969605 4.731725 5.324157 7.009117 2.591487 3.420373 3.933499 3.478267 5.647309 2.166384 2.178664 1.093755 5.374926 4.639318 4.820082 3.936190 8.545313 2.525429 0.000000 3.978687 2.122938 4.077622 2.864440 7.526865 3.377821 4.313311 5.667119 2.818052 6.149757 4.149710 5.497760 1.105801 6.801031 8.057463 8.325121 5.229074 4.000019 6.283428 0.000000 5.302591 2.102219 4.378860 4.063617 6.536881 2.702172 4.029258 5.153372 3.423794 5.223468 2.871712 4.254649 1.101594 6.487744 7.570143 7.540748 6.409919 2.396787 4.854480 1.777290 0.000000 4.724593 2.138017 4.202794 3.294971 7.215238 3.171934 4.238227 5.517177 3.061226 5.860491 3.753335 5.105236 1.105823 6.722776 7.919888 8.084174 5.621957 3.507313 5.826453 1.800638 1.792474 0.000000 5.159401 4.877187 2.834942 5.147906 3.960456 4.184942 2.773353 2.180065 4.180833 3.466001 4.994353 4.684963 6.340467 1.094528 2.184820 3.449035 4.897156 6.076628 5.606739 6.811195 6.780159 6.833223 0.000000 2.023292 2.638242 3.315311 1.026874 7.948066 3.978087 4.239302 5.653338 2.077908 6.588503 5.220905 6.385687 2.688571 6.427772 7.810205 8.437016 3.164258 5.464529 7.364194 2.224771 3.730688 2.918533 6.091618 0.000000 7.692739 6.947450 5.231328 7.632142 3.423548 5.908113 4.694043 3.441013 6.539877 3.889676 6.203703 5.328643 8.369933 2.177865 1.094641 2.190484 7.404232 7.273522 5.882077 8.968081 8.586776 8.868745 2.546517 8.541631 0.000000 9.149908 7.387553 6.352133 8.765036 2.078301 6.065836 5.307437 3.882291 7.460342 3.323826 5.763628 4.498481 8.628676 3.433788 2.196799 1.097102 9.139832 6.666933 4.578962 9.388523 8.540650 9.125608 4.364284 9.533979 2.522482 0.000000 2.138273 4.895019 3.861332 2.634898 8.733350 5.759325 5.218050 6.280679 3.615451 7.588741 7.152478 7.937904 5.568644 6.397742 7.722704 8.760335 1.105097 7.740558 9.012556 5.414938 6.634134 5.567854 5.624752 3.252535 8.103855 9.788028 0.000000 2.046472 5.486219 4.074366 3.316365 8.834675 6.218520 5.469235 6.383663 4.105618 7.778827 7.633987 8.294971 6.309914 6.276382 7.548844 8.708077 1.102519 8.321202 9.387794 6.015083 7.284619 6.597427 5.371662 3.952583 7.800310 9.698079 1.816664 0.000000 2.125026 4.383069 2.617327 2.697291 7.251758 4.869217 3.972887 4.813301 2.989808 6.214966 6.253466 6.799300 5.458819 4.724995 6.023796 7.141802 1.102706 7.033334 7.888937 5.479541 6.393950 5.701034 3.875188 3.649011 6.356389 8.145045 1.817960 1.816275 0.000000 C12H12N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:13,17,15,14,12,11,16,8,10,6,7,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:29ONN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1;;s2;s3s6;s7;s2s3s4;s5s8;s6;s10s11;s2;s8;s14;s5s15;s1;s11;s12;s13;s13;s13;s14;s4;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8634021 0.3073192 0.2288172 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= 8001 NPrTT= 41434 LenC2= 7213 LenP2D= 24098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.27D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -757.462008503226 -757.454645046794 0.007363456432 -757.613245586708 -0.158600539914 -757.648967137911 -0.035721551203 -757.666314456166 -0.017347318254 -757.669069565205 -0.002755109040 -757.669279086645 -0.000209521440 -757.669303944290 -0.000024857645 -757.669309970778 -0.000006026488 -757.669248177197 0.000061793581 -757.669248334627 -0.000000157430 -757.669248412991 -0.000000078364 -757.669248492379 -0.000000079388 -757.669248501695 -0.000000009316 -757.669248502721 -0.000000001026 -757.669248502747 -0.000000000026 -757.669248502782 -0.000000000035 -757.669248503 17 7.541343189860e+02 -4.031374499942e+03 1.386525599429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 7.44D+02 1.49D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.89D+02 2.44D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 1.30D+00 8.86D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 9.90D-04 3.04D-03. 64 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 1.96D-07 4.74D-05. 13 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 1.64D-11 3.01D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 2.14D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.829 12.815 189.706 2.197 1.051 73.651 513.605 25.147 402.484 2.963 3.764 117.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1698S 2017-10-24T15:31:17.000+02:00 -18.80836 -14.07223 -14.07045 -13.98961 -13.98855 -10.00322 -9.96499 -9.94731 -9.93486 -9.93479 -9.93148 -9.92704 -9.91882 -9.91807 -9.91196 -9.90718 -9.90268 -0.98867 -0.94702 -0.85492 -0.83070 -0.80873 -0.75824 -0.72609 -0.69188 -0.66969 -0.65943 -0.61645 -0.58419 -0.57195 -0.55574 -0.52560 -0.50716 -0.49663 -0.46321 -0.45863 -0.44578 -0.44157 -0.42480 -0.40560 -0.40194 -0.39370 -0.38282 -0.38000 -0.37787 -0.37466 -0.35645 -0.35005 -0.33300 -0.32763 -0.31358 -0.29816 -0.27581 -0.26126 -0.23903 -0.22801 -0.21939 -0.20849 -0.19428 -0.17765 -0.07386 -0.04692 -0.02737 -0.00421 0.02332 0.03659 0.05197 0.06331 0.08292 0.09177 0.10231 0.10410 0.11774 0.12780 0.13985 0.14095 0.14574 0.14767 0.16057 0.17618 0.18061 0.18455 0.18785 0.19042 0.19413 0.20266 0.21706 0.22839 0.23019 0.24419 0.24957 0.25965 0.26601 0.26901 0.27540 0.28140 0.28885 0.30448 0.30613 0.31473 0.31966 0.32945 0.33585 0.33890 0.34672 0.35571 0.36938 0.37335 0.37762 0.38358 0.39294 0.39407 0.39987 0.41015 0.41658 0.41931 0.44380 0.44912 0.45285 0.45900 0.47364 0.47686 0.49781 0.51360 0.52964 0.55642 0.56385 0.56924 0.57900 0.60484 0.62545 0.62813 0.64086 0.65066 0.66569 0.67876 0.68837 0.70297 0.71540 0.73495 0.74136 0.76145 0.80238 0.81015 0.82604 0.86902 0.87370 0.88293 0.89575 0.92484 0.93045 0.95045 0.96107 0.97519 0.98972 1.02130 1.03342 1.04964 1.05285 1.07252 1.08831 1.12242 1.13833 1.14307 1.15770 1.16247 1.17334 1.21681 1.24141 1.25480 1.36858 1.42318 1.43270 1.45219 1.52095 1.53386 1.61785 22.28852 22.45558 22.48272 22.50781 22.52142 22.55955 22.59801 22.61932 22.66477 22.72049 22.74295 22.79574 31.44768 31.50386 31.56098 31.58042 41.46300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.228896 -0.239024 -0.074034 -0.297076 -0.022136 0.312385 -0.146244 0.379458 0.163007 -0.086319 -0.360956 -0.326855 -0.646454 -0.330932 -0.185829 -0.377320 -0.489039 0.229708 0.257659 0.227556 0.251172 0.253716 0.272905 0.299281 0.225831 0.235975 0.216702 0.221138 0.264621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C C C C C C C -0.228896 -0.239024 -0.074034 0.002205 -0.022136 0.312385 -0.146244 0.379458 0.163007 -0.086319 -0.131249 -0.069196 0.085990 -0.058027 0.040003 -0.141345 0.213422 0.00000 1.83972782e+00 7.85163781e-01 2.49381082e-01 2.59829235e+02 1.28154348e+01 1.89706437e+02 2.19725466e+00 1.05128627e+00 7.36512261e+01 -3.5408 -0.0004 -0.0002 0.0008 8.9349 11.4132 19.3324 69.1502 80.6397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7598 69.1153 80.6237 84.6464 95.5169 140.0280 175.7226 193.6915 205.3967 241.0365 268.0190 296.7760 323.0002 366.2851 421.7115 427.8965 436.7567 507.6665 521.3506 531.1849 558.1943 571.5686 631.8135 649.8446 674.6358 701.7805 716.2861 773.7021 781.3221 822.4376 836.2357 851.0902 866.1563 888.4062 939.9082 952.9718 979.2272 991.4705 1004.4160 1023.9093 1054.5621 1115.4891 1116.5429 1128.0331 1144.8805 1149.3448 1166.7773 1207.3711 1233.4482 1253.8388 1291.3567 1342.0536 1350.3402 1375.3696 1398.2343 1409.1226 1421.2174 1435.7062 1437.8768 1446.4484 1460.0217 1476.9081 1483.3154 1485.3242 1508.1510 1524.5935 1570.5349 1585.3192 1624.7293 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