Gaussian 09 GINC-KIMIK2029 CBGUSER 000229501 EM64L-G09RevD.01 5-Jan-2018 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 132.07639999999998 0 1 AuxInfo=1/0/N:9,7,8,6,10,5,4,3,2,1/E:(2,3)/CRV:5.3,9.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s5;s6;s2s3s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26960.inp" -scrdir="/scratch/" chk=000229501.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 000229501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 21 10 4 10 22 23 24 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.4564 0.9726 1.2211 1.4242 1.4076 1.0371 1.0324 1.0307 1.555 1.5276 1.5262 1.5258 1.5299 1.1247 1.0961 1.0956 1.0976 1.0984 1.0945 1.0985 1.0982 1.0943 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 3 3 23 1 1 1 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 6 6 6 18 18 19 2 2 3 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 10 22 22 23 24 24 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 111.6869 120.5054 111.713 120.2475 110.3916 107.7943 105.133 101.6176 107.4745 108.765 112.6769 113.3862 112.1512 112.5884 111.0587 107.0594 109.1025 108.9263 107.9652 111.8049 111.7048 111.2498 107.1784 107.7922 106.8539 111.4034 112.5704 111.5578 107.0964 106.6731 107.2154 111.7571 112.0222 110.6827 108.5481 105.8764 107.6814 119.807 125.1586 114.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 10 10 22 22 4 4 22 22 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 4 4 4 4 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 7 8 23 24 23 24 2 6 2 6 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 174.9666 -66.5202 55.1104 22.9408 -91.3782 -126.8202 118.8608 11.9509 -172.1604 159.1574 -24.9539 167.7675 -69.5487 48.0891 53.0497 175.7335 -66.6287 -75.6993 46.9845 164.6223 179.9323 59.8245 -59.4905 -68.9461 170.9461 51.6311 60.4414 -59.6663 -178.9813 162.5796 -77.0978 43.4885 50.3299 170.6525 -68.7611 -78.688 41.6347 162.221 55.8902 -66.175 173.6332 -67.8852 170.0496 49.8578 174.4808 52.4156 -67.7762 -115.0606 69.3033 9.6154 -166.0207 127.8539 -47.7821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3802 LenP2D= 13505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.95D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00223 0.00408 0.00469 0.00776 0.00864 0.01002 0.01463 0.02694 0.03335 0.03880 0.04340 0.05076 0.05428 0.05483 0.05544 0.05594 0.05647 0.05729 0.05746 0.06081 0.07118 0.07595 0.14967 0.15555 0.15841 0.15981 0.15999 0.16000 0.16001 0.16023 0.16072 0.16134 0.16212 0.16372 0.16528 0.17082 0.17860 0.18615 0.21650 0.22891 0.25043 0.27189 0.29263 0.29648 0.30026 0.30144 0.31162 0.33589 0.33860 0.33881 0.33904 0.34041 0.34154 0.34201 0.34314 0.34647 0.37149 0.42185 0.42284 0.42543 0.43009 0.43431 0.53367 0.54205 0.80633 RFO step: Lambda=-1.25694470D-07. 1 2 3 0.00170380 0.00000302 0.00000000 0.00000274 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.84520 1.87147 2.40702 2.70185 2.61337 1.94745 1.95204 1.94930 2.96152 2.91599 2.91599 2.91493 2.93589 2.09770 2.08500 2.09266 2.08662 2.08688 2.09202 2.08493 2.08627 2.08486 2.08230 1.89969 2.11799 2.05205 2.06284 1.89218 1.91671 1.90859 1.81092 1.87314 1.90749 1.94846 1.97434 1.94185 1.97670 1.97473 1.83309 1.90756 1.89955 1.86631 1.94923 1.92191 1.93070 1.87455 1.89807 1.88744 1.93552 1.93084 1.93746 1.87705 1.88842 1.89266 1.94845 1.94279 1.91198 1.90419 1.85838 1.89547 2.12471 2.15287 2.00557 3.09644 -1.12206 0.98577 0.45840 -1.62594 -2.34165 1.85719 0.09567 -3.05404 2.89369 -0.25603 2.92076 -1.17923 0.85017 0.90887 3.09207 -1.16172 -1.29738 0.88582 2.91522 3.09348 1.01240 -1.07295 -1.21638 2.98573 0.90037 1.00751 -1.07357 3.12426 3.06376 -1.13819 0.96389 1.05574 3.13698 -1.04413 -1.15402 0.92722 3.02930 1.01235 -1.12021 3.06639 -1.20661 2.94402 0.84743 3.04410 0.91154 -1.18504 -2.18350 0.96636 0.03657 -3.09675 2.09005 -1.04328 0.00007 -0.00006 0.00005 -0.00004 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 0.00000 -0.00004 -0.00004 -0.00001 -0.00007 -0.00003 -0.00001 -0.00002 -0.00002 0.00005 0.00004 -0.00006 0.00002 0.00006 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00007 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00013 0.00009 -0.00005 0.00001 -0.00014 0.00003 0.00007 0.00003 0.00019 0.00008 -0.00005 -0.00006 -0.00007 -0.00003 -0.00013 -0.00007 -0.00002 -0.00004 -0.00007 0.00017 0.00015 0.00001 0.00057 -0.00013 0.00001 -0.00013 0.00009 -0.00001 -0.00010 -0.00010 0.00009 0.00002 -0.00011 0.00031 0.00010 0.00013 -0.00017 -0.00030 -0.00014 0.00013 0.00006 -0.00004 -0.00001 0.00000 -0.00007 0.00001 -0.00006 0.00003 0.00009 0.00001 0.00011 -0.00006 -0.00007 -0.00019 0.00000 0.00022 0.00001 -0.00023 0.00021 0.00205 0.00199 0.00194 0.00107 0.00129 -0.00143 -0.00120 -0.00038 -0.00054 0.00202 0.00186 0.00028 0.00062 0.00048 0.00028 0.00063 0.00048 0.00026 0.00061 0.00046 -0.00004 0.00002 -0.00011 0.00002 0.00008 -0.00005 0.00008 0.00014 0.00002 0.00060 0.00060 0.00057 0.00049 0.00049 0.00047 0.00053 0.00053 0.00051 -0.00268 -0.00247 -0.00266 -0.00311 -0.00291 -0.00309 -0.00273 -0.00252 -0.00271 -0.00293 -0.00277 -0.00274 -0.00257 -0.00303 -0.00287 0.00009 -0.00005 0.00006 -0.00004 -0.00011 -0.00012 -0.00003 -0.00002 0.00005 -0.00004 -0.00005 -0.00009 -0.00016 -0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00007 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00015 -0.00007 -0.00004 0.00042 0.00004 0.00001 0.00012 0.00016 -0.00002 -0.00013 -0.00002 -0.00008 -0.00016 -0.00013 -0.00013 0.00011 0.00018 0.00015 -0.00010 0.00007 0.00004 0.00004 -0.00003 -0.00001 -0.00002 -0.00006 -0.00008 0.00016 -0.00007 0.00009 0.00010 -0.00011 0.00009 -0.00016 -0.00002 0.00010 -0.00008 -0.00004 0.00012 0.00059 0.00057 0.00056 0.00208 0.00179 0.00199 0.00170 0.00005 0.00008 0.00013 0.00016 -0.00015 -0.00025 -0.00021 -0.00035 -0.00044 -0.00040 -0.00011 -0.00021 -0.00017 0.00030 0.00027 0.00021 0.00047 0.00044 0.00038 0.00027 0.00024 0.00018 -0.00081 -0.00067 -0.00065 -0.00093 -0.00079 -0.00077 -0.00067 -0.00053 -0.00051 -0.00175 -0.00155 -0.00166 -0.00154 -0.00133 -0.00145 -0.00188 -0.00168 -0.00179 0.00004 0.00002 -0.00018 -0.00021 0.00018 0.00015 0.00009 -0.00011 0.00009 -0.00002 -0.00024 -0.00002 -0.00008 -0.00002 -0.00009 -0.00001 0.00001 -0.00006 0.00004 0.00008 0.00000 -0.00009 -0.00009 -0.00003 -0.00021 -0.00009 0.00002 -0.00004 -0.00008 0.00021 0.00030 -0.00006 0.00052 0.00028 0.00005 -0.00011 0.00021 0.00015 -0.00012 -0.00023 0.00007 -0.00006 -0.00027 0.00018 -0.00003 0.00024 0.00002 -0.00015 -0.00025 0.00021 0.00009 -0.00001 -0.00004 -0.00001 -0.00009 -0.00004 -0.00014 0.00018 0.00002 0.00009 0.00021 -0.00016 0.00002 -0.00035 -0.00002 0.00031 -0.00007 -0.00027 0.00033 0.00265 0.00255 0.00250 0.00314 0.00308 0.00056 0.00050 -0.00033 -0.00047 0.00216 0.00202 0.00012 0.00037 0.00027 -0.00007 0.00018 0.00008 0.00015 0.00040 0.00029 0.00027 0.00029 0.00011 0.00049 0.00052 0.00033 0.00035 0.00038 0.00020 -0.00021 -0.00007 -0.00008 -0.00044 -0.00030 -0.00030 -0.00014 0.00001 0.00000 -0.00443 -0.00402 -0.00432 -0.00465 -0.00424 -0.00454 -0.00461 -0.00420 -0.00450 -0.00289 -0.00275 -0.00292 -0.00278 -0.00286 -0.00272 2.84529 1.87136 2.40711 2.70183 2.61313 1.94743 1.95196 1.94928 2.96143 2.91598 2.91600 2.91486 2.93592 2.09778 2.08500 2.09257 2.08653 2.08685 2.09182 2.08484 2.08628 2.08482 2.08222 1.89989 2.11829 2.05198 2.06336 1.89246 1.91676 1.90848 1.81113 1.87329 1.90737 1.94823 1.97441 1.94179 1.97643 1.97491 1.83307 1.90780 1.89956 1.86615 1.94898 1.92212 1.93079 1.87454 1.89803 1.88744 1.93543 1.93079 1.93732 1.87724 1.88844 1.89275 1.94866 1.94263 1.91200 1.90384 1.85836 1.89579 2.12464 2.15260 2.00591 3.09909 -1.11951 0.98828 0.46155 -1.62286 -2.34109 1.85769 0.09534 -3.05451 2.89584 -0.25400 2.92088 -1.17885 0.85044 0.90880 3.09225 -1.16164 -1.29723 0.88622 2.91551 3.09375 1.01270 -1.07284 -1.21589 2.98624 0.90070 1.00786 -1.07319 3.12446 3.06355 -1.13826 0.96382 1.05530 3.13668 -1.04443 -1.15415 0.92723 3.02930 1.00792 -1.12423 3.06207 -1.21126 2.93978 0.84289 3.03949 0.90734 -1.18954 -2.18638 0.96361 0.03366 -3.09953 2.08719 -1.04600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000024 0.008781 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.059964e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 21 10 4 10 22 23 24 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.5056 0.9903 1.2737 1.4298 1.3829 1.0305 1.033 1.0315 1.5672 1.5431 1.5431 1.5425 1.5536 1.1101 1.1033 1.1074 1.1042 1.1043 1.1071 1.1033 1.104 1.1033 1.1019 -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 = 0.0|-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 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 5 4 4 10 3 3 23 1 1 1 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 6 6 6 18 18 19 2 2 3 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 10 22 22 23 24 24 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 108.844 121.3522 117.5735 118.1918 108.4139 109.8196 109.3542 103.7581 107.323 109.2911 111.6385 113.1212 111.2598 113.2563 113.1439 105.0284 109.2952 108.836 106.9314 111.6824 110.1176 110.6209 107.4036 108.7516 108.1426 110.8974 110.6288 111.0083 107.5473 108.1984 108.4414 111.6379 111.3136 109.5483 109.1018 106.4773 108.6025 121.7369 123.3504 114.9109 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 21 10 10 22 22 4 4 22 22 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 10 10 10 11 11 11 5 5 9 9 11 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 4 4 4 4 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 6 7 8 23 24 23 24 2 6 2 6 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 177.4131 -64.2894 56.4806 26.2647 -93.1596 -134.1665 106.4093 5.4815 -174.9837 165.796 -14.6692 167.3471 -67.5647 48.7111 52.0744 177.1626 -66.5616 -74.3342 50.754 167.0298 177.2435 58.0064 -61.4755 -69.6933 171.0695 51.5876 57.726 -61.5111 179.0069 175.5404 -65.2134 55.227 60.4893 179.7354 -59.8241 -66.1203 53.1258 173.5663 58.0031 -64.1833 175.6911 -69.1339 168.6797 48.5541 174.414 52.2276 -67.898 -125.1051 55.3685 2.0955 -177.4309 119.751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 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0.13113 0.01627 -0.04598 -0.10274 -0.37273 -0.85777 0.58307 -0.36775 -0.19838 0.02087 -0.15098 -0.08057 -0.16044 -0.13658 -0.08011 0.00212 -0.00301 -0.06852 -0.16099 -0.20545 -0.19672 -0.02821 0.37407 0.15796 0.51690 -0.03113 -0.04289 0.00678 -0.00083 0.00601 0.00061 -0.00312 0.00816 -0.00706 0.01323 0.00081 -0.00146 -0.00004 -0.00003 -0.00004 0.00188 -0.00012 -0.00019 0.00061 -0.00007 0.00022 0.00027 -0.00397 0.00008 -0.00349 -0.00691 0.02066 0.01126 -0.00209 -0.01253 -0.02043 0.01181 -0.04975 -0.02443 0.07429 0.12935 0.04130 -0.00571 0.03694 0.00938 -0.03807 -0.01008 -0.01705 0.04656 -0.01734 0.01290 0.02430 0.00667 -0.03850 0.04725 -0.04012 -0.10023 0.11061 -0.03130 -0.89420 0.56685 0.26050 0.10342 0.26036 0.26147 0.19373 0.36329 0.37650 1.26382 0.00630 0.41642 0.28520 -0.08691 0.18851 0.11212 -0.13091 0.03584 0.04458 0.03701 -0.11913 -0.20601 0.11671 0.26209 -0.28255 -0.11346 -0.18429 -0.08670 -0.06040 -0.23835 -0.08480 -0.02512 0.11947 0.35961 -0.17300 0.05793 -0.20734 0.06077 -0.23086 -0.47325 0.52820 -0.30177 -0.52154 0.64143 0.04780 -0.08272 0.63996 -0.06076 -0.26226 0.05351 -0.00439 -0.26796 0.17719 0.47361 1.51717 -0.87182 0.80091 0.39237 -0.39463 0.36280 -0.12443 0.26664 0.12050 0.11917 0.18929 -0.17157 -0.03160 -0.03454 0.04890 -0.18731 0.19072 0.02558 -0.39211 0.03330 0.02477 -0.02613 -0.00458 0.00379 -0.01392 0.00797 0.01789 -0.02559 -0.08375 0.04326 0.00090 -0.00060 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85955 0.93526 0.91749 1.24350 0.97127 1.25508 0.47747 0.21877 0.48205 1.13242 0.85927 0.96809 0.83572 1.21241 1.16423 1.04067 0.35940 0.32763 0.34031 1.15930 0.83100 0.83614 0.73334 0.91904 0.99470 1.14381 0.14518 0.18575 0.42594 1.15951 0.83090 0.85957 0.78476 0.83876 1.22213 0.95188 0.12754 0.55411 0.19161 1.17452 0.81397 0.75284 0.42757 0.88968 0.72064 0.88598 0.04171 -0.01165 -0.02487 1.17428 0.81400 0.72307 0.59818 0.85182 0.88840 0.90245 0.05517 0.01713 0.15479 1.17421 0.81425 0.72701 0.69306 0.87378 0.92932 0.92844 0.13877 0.23974 0.24092 1.17419 0.81426 0.72387 0.70960 0.93351 0.93491 0.87036 0.20986 0.26349 0.12651 1.17419 0.81432 0.72191 0.71334 0.93057 0.86718 0.93182 0.22718 0.14246 0.24145 1.17451 0.81393 0.78981 0.25614 0.89848 0.83192 0.76746 0.11291 0.05960 0.14653 0.50332 0.24502 0.51319 0.25436 0.51431 0.27623 0.51179 0.24701 0.51053 0.25397 0.51463 0.27079 0.51048 0.23971 0.51257 0.26395 0.51668 0.26008 0.50929 0.24553 0.49416 0.16338 0.47392 0.16798 0.49738 0.20683 0.50286 0.20682 -3.1455 1.2639 -0.1176 3.3920 -57.6711 -64.8338 -60.8112 -1.4454 2.6693 -3.0471 3.4343 -3.7284 0.2941 -1.4454 2.6693 -3.0471 27.8195 2.2254 -20.6475 -21.1077 1.6323 -4.1232 7.9413 -3.6213 -6.2458 2.3860 -1102.4156 -535.6115 -280.4679 -58.5394 23.7757 -80.4223 18.8418 2.2302 19.7310 -330.4159 -237.3836 -140.6911 4.7884 20.1066 -7.4102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,7,8,6,10,5,4,3,2,1/E:(2,3)/CRV:5.3,9.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s5;s6;s2s3s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235895 0.000000 2.719396 2.321226 0.000000 3.959055 2.802394 1.429758 0.000000 1.505612 3.634280 3.028094 4.347219 0.000000 2.417684 2.492373 2.477127 3.826124 1.567168 0.000000 2.455911 4.913880 4.485581 5.851455 1.543076 2.573045 0.000000 2.486568 3.747105 3.451268 4.450682 1.543076 2.595436 2.547336 0.000000 3.822831 2.791572 3.787016 4.977425 2.596987 1.542512 3.017158 3.267502 0.000000 3.002581 1.273740 1.382934 2.452395 2.604540 1.553605 3.966882 3.039525 2.525229 0.000000 2.473182 3.165873 2.721855 4.104843 2.142523 1.110053 2.803428 3.490662 2.171915 2.156478 0.000000 3.437475 5.050733 5.106033 6.439092 2.203738 2.920691 1.103332 2.801052 2.784756 4.329594 3.334930 0.000000 2.681616 5.777153 5.093938 6.391747 2.186975 3.529209 1.107389 2.808986 4.083646 4.781292 3.745402 1.781725 0.000000 2.716780 5.246259 4.712247 6.132473 2.190995 2.760193 1.104192 3.509322 3.212045 4.242898 2.548143 1.794396 1.790823 0.000000 3.454479 3.753534 4.104551 5.057655 2.194605 2.862062 2.857223 1.104329 2.978342 3.359021 3.881471 2.667677 3.253837 3.851794 0.000000 2.786709 4.829641 4.277501 5.210403 2.193246 3.554165 2.750731 1.107051 4.235962 4.072201 4.314966 3.059175 2.556416 3.781406 1.783896 0.000000 2.710153 3.304399 2.874673 3.607322 2.195229 2.858094 3.509005 1.103296 3.703258 2.698924 3.766803 3.842845 3.787077 4.357970 1.788250 1.793201 0.000000 4.245197 2.858376 4.158173 5.206293 2.856048 2.203192 3.325904 2.974732 1.104004 2.863130 3.103186 2.871412 4.266013 3.819658 2.353464 3.931811 3.400629 0.000000 4.130080 3.879587 4.638625 5.922458 2.899305 2.198553 2.724378 3.760636 1.103260 3.492616 2.477118 2.311994 3.801199 2.714203 3.455272 4.557496 4.423257 1.798106 0.000000 4.586850 2.570417 3.974401 5.008319 3.540345 2.175083 4.054798 4.199533 1.101905 2.662945 2.551899 3.849425 5.139026 4.095594 3.903836 5.228334 4.443916 1.767233 1.790807 0.000000 0.990337 5.067335 3.511420 4.601174 2.052033 3.298195 2.659225 2.635432 4.595331 3.878694 3.414743 3.661629 2.459390 3.050526 3.673211 2.519681 2.927652 4.891893 4.817319 5.448621 0.000000 1.906724 3.218200 1.030547 2.114309 2.671119 2.589537 4.048459 3.250963 4.086404 2.078730 2.673889 4.840789 4.498111 4.245387 4.111682 3.880758 2.815300 4.511678 4.769061 4.474635 2.627720 0.000000 4.502067 2.443643 2.011042 1.032974 4.596911 4.028886 6.125491 4.426110 4.943844 2.531386 4.525388 6.564436 6.699544 6.528264 4.851897 5.241229 3.493469 4.978344 5.976722 4.925084 5.122945 2.833599 0.000000 4.609590 3.172949 2.026909 1.031524 5.053980 4.316260 6.495685 5.347242 5.406892 2.950939 4.395627 7.095304 7.104305 6.633566 5.921594 6.145878 4.573442 5.763100 6.329359 5.258513 5.322064 2.714587 1.684437 0.000000 1.8665863 0.9798862 0.7750384 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3800 LenP2D= 13458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.039531596691 -496.024088615704 0.015442980988 -496.234477365311 -0.210388749607 -496.250463773658 -0.015986408348 -496.335170174151 -0.084706400493 -496.337507763804 -0.002337589652 -496.337798554271 -0.000290790467 -496.337814020191 -0.000015465920 -496.337814870024 -0.000000849833 -496.337880735175 -0.000065865152 -496.337880869445 -0.000000134270 -496.337880847898 0.000000021547 -496.337880901873 -0.000000053976 -496.337880909504 -0.000000007630 -496.337880909646 -0.000000000142 -496.337880909660 -0.000000000014 -496.337880909659 0.000000000001 -496.337880910 17 4.944178886719e+02 -2.359177865912e+03 7.689789673964e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23754286e+00 4.97250550e-01 -4.62597395e-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 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012867026 0.016947150 0.015851657 0.031799569 -0.052353502 -0.035228673 -0.014690147 0.011383922 -0.003018060 0.014702120 -0.005819465 0.001689266 -0.001324486 0.000079614 0.002489205 -0.004729835 -0.003352838 0.008330940 -0.004249061 -0.007946885 0.003212083 0.004012637 -0.007748428 -0.008677052 0.002112004 -0.008599701 0.000749828 -0.015072821 0.055932568 0.036900482 -0.000994772 -0.000188403 -0.010574707 -0.002144423 -0.004588121 -0.002160049 -0.002367509 0.005782611 -0.004912421 0.001824522 -0.000107556 0.004867144 -0.001165027 -0.004118326 -0.001382528 -0.007047798 0.004202223 -0.001044240 0.004202877 0.001342886 0.001313159 -0.000373729 -0.001114997 -0.003904766 -0.005262186 0.000060509 0.002922891 0.001495727 -0.000113401 0.000916503 -0.009246144 0.009855217 -0.007834043 -0.002642018 -0.013102999 0.001386827 -0.005216660 -0.000107256 -0.005097272 0.003510136 0.003675179 0.003203825 0.055932568 0.013106308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.347568642542 -496.347603728237 -0.000035085695 -496.347603423757 0.000000304480 -496.347603944001 -0.000000520244 -496.347604054920 -0.000000110918 -496.347604067271 -0.000000012351 -496.347604067653 -0.000000000382 -496.347604067667 -0.000000000014 -496.347604067664 0.000000000003 -496.347604068 9 4.939490845904e+02 -2.345541954999e+03 7.624567343463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.776820 -18.723569 -14.029199 -14.008832 -9.986621 -9.978312 -9.916908 -9.898534 -9.896723 -9.882875 -0.945730 -0.937430 -0.874154 -0.749521 -0.719805 -0.671564 -0.635970 -0.590359 -0.540233 -0.505583 -0.466461 -0.448006 -0.445655 -0.435033 -0.419638 -0.382619 -0.377492 -0.358891 -0.349637 -0.343686 -0.329401 -0.325462 -0.321944 -0.314378 -0.299123 -0.280823 -0.241187 -0.232962 -0.195616 -0.183708 -0.016060 0.028027 0.059331 0.072862 0.092760 0.104397 0.108744 0.119019 0.126879 0.128488 0.144401 0.149833 0.153111 0.159550 0.169164 0.169656 0.184998 0.187170 0.196999 0.205456 0.218216 0.241341 0.257381 0.264380 0.288490 0.291253 0.310699 0.312795 0.345519 0.364842 0.368624 0.388894 0.398992 0.412073 0.419407 0.439446 0.456536 0.472880 0.477907 0.491572 0.500817 0.517417 0.529660 0.553893 0.582344 0.631605 0.655832 0.673798 0.721967 0.759147 0.812875 0.832607 0.861782 0.868759 0.892536 0.915838 0.926780 0.936085 0.962273 0.980741 0.991741 1.021882 1.068479 1.090275 1.101914 1.114472 1.118830 1.143651 1.151447 1.168603 1.227942 1.267926 1.279278 1.338263 1.400475 1.455124 1.675075 1.709774 22.419732 22.542522 22.609144 22.626974 22.638215 22.675536 31.423114 31.491818 41.500462 41.571653 29.118444 29.117889 22.045995 22.050432 15.956968 15.962633 15.956822 15.955629 15.955610 15.956600 2.338109 2.472953 2.294899 1.646887 1.834408 1.491940 1.353702 1.446561 1.751007 1.542232 1.527309 1.309219 1.260074 1.366442 1.281934 1.201945 1.228973 1.535431 1.134979 1.463891 1.398195 1.389191 1.264181 1.678710 1.644117 1.634567 2.224430 1.917603 2.341275 1.922359 2.132772 1.485012 1.432198 1.845275 1.316562 1.191809 1.550256 1.361204 1.335265 1.241384 1.422017 1.286704 1.112106 1.223880 1.426385 1.215949 1.287186 1.229271 1.699310 1.282145 1.435858 1.443595 1.603146 1.535328 1.618259 1.217717 1.580800 1.483949 2.037128 1.931002 2.173070 1.893350 2.525073 2.502911 2.143024 1.902140 2.288620 2.040992 2.089724 2.131132 2.083612 2.780087 1.956379 2.008490 1.997652 2.126173 2.046047 2.303331 2.397336 2.545288 2.690956 2.921645 2.801084 2.804736 2.984826 3.100311 2.846883 2.999080 3.058109 2.873242 2.941811 2.813053 2.795146 2.770422 2.751349 2.673893 2.652312 2.706579 2.787132 2.871566 2.810905 2.978014 2.741716 3.024964 3.559340 3.256372 4.974431 5.170721 57.414343 57.407724 57.397659 57.393792 57.386322 57.383241 80.086300 80.060252 105.848632 105.844280 4.939490845904D+02 PT1156.300S Fri Jan 5 11:24:50 2018 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.492708 -0.240142 -0.374188 -0.520750 0.329611 -0.179282 -0.759493 -0.760550 -0.764427 0.148703 0.251659 0.232451 0.209460 0.241205 0.235501 0.214586 0.249805 0.223477 0.223240 0.245181 0.342454 0.358094 0.295791 0.290323 0.00000 -9.97831 -9.91691 -9.89853 -9.89672 -9.88287 -0.94573 -0.93743 -0.87415 -0.74952 -0.71980 -0.67156 -0.63597 -0.59036 -0.54023 -0.50558 -0.46646 -0.44801 -0.44566 -0.43503 -0.41964 -0.38262 -0.37749 -0.35889 -0.34964 -0.34369 -0.32940 -0.32546 -0.32194 -0.31438 -0.29912 -0.28082 -0.24119 -0.23296 -0.19562 -0.18371 -0.01606 0.02803 0.05933 0.07286 0.09276 0.10440 0.10874 0.11902 0.12688 0.12849 0.14440 0.14983 0.15311 0.15955 0.16916 0.16966 0.18500 0.18717 0.19700 0.20546 0.21822 0.24134 0.25738 0.26438 0.28849 0.29125 0.31070 0.31280 0.34552 0.36484 0.36862 0.38889 0.39899 0.41207 0.41941 0.43945 0.45654 0.47288 0.47791 0.49157 0.50082 0.51742 0.52966 0.55389 0.58234 0.63160 0.65583 0.67380 0.72197 0.75915 0.81287 0.83261 0.86178 0.86876 0.89254 0.91584 0.92678 0.93608 0.96227 0.98074 0.99174 1.02188 1.06848 1.09027 1.10191 1.11447 1.11883 1.14365 1.15145 1.16860 1.22794 1.26793 1.27928 1.33826 1.40048 1.45512 1.67507 1.70977 22.41973 22.54252 22.60914 22.62697 22.63822 22.67554 31.42311 31.49182 41.50046 41.57165 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 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 -18.77682 -18.72357 -14.02920 -14.00883 -9.98662 -9.97831 -9.91691 -9.89853 -9.89672 -9.88287 -0.94573 -0.93743 -0.87415 -0.74952 -0.71980 -0.67156 -0.63597 -0.59036 -0.54023 -0.50558 -0.46646 -0.44801 -0.44566 -0.43503 -0.41964 -0.38262 -0.37749 -0.35889 -0.34964 -0.34369 -0.32940 -0.32546 -0.32194 -0.31438 -0.29912 -0.28082 -0.24119 -0.23296 -0.19562 -0.18371 -0.01606 0.02803 0.05933 0.07286 0.09276 0.10440 0.10874 0.11902 0.12688 0.12849 0.14440 0.14983 0.15311 0.15955 0.16916 0.16966 0.18500 0.18717 0.19700 0.20546 0.21822 0.24134 0.25738 0.26438 0.28849 0.29125 0.31070 0.31280 0.34552 0.36484 0.36862 0.38889 0.39899 0.41207 0.41941 0.43945 0.45654 0.47288 0.47791 0.49157 0.50082 0.51742 0.52966 0.55389 0.58234 0.63160 0.65583 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85950 0.93842 0.93498 1.21908 0.96589 1.25265 0.46839 0.24622 0.48960 1.13251 0.85921 0.97098 0.85651 1.20033 1.14003 1.03791 0.37247 0.33419 0.38023 1.15923 0.83108 0.83120 0.72183 0.92270 0.99683 1.15788 0.14430 0.16302 0.44436 1.15947 0.83098 0.85438 0.78116 0.82342 1.21406 0.98046 0.12136 0.52061 0.23142 1.17459 0.81396 0.74913 0.46524 0.88249 0.70253 0.87685 0.04576 0.00772 -0.01011 1.17431 0.81401 0.72241 0.60766 0.84113 0.88158 0.90618 0.05471 0.01547 0.14316 1.17425 0.81427 0.72583 0.70180 0.86484 0.92353 0.92470 0.13529 0.23245 0.23471 1.17423 0.81428 0.72328 0.70992 0.93273 0.92562 0.86034 0.21822 0.23784 0.12348 1.17422 0.81433 0.72189 0.71903 0.92812 0.85793 0.92868 0.21867 0.14212 0.24548 1.17457 0.81401 0.78761 0.27026 0.89036 0.83088 0.74928 0.11910 0.04370 0.17310 0.50937 0.24140 0.50986 0.25955 0.50986 0.28845 0.50908 0.25237 0.50812 0.26522 0.50996 0.28934 0.50875 0.23822 0.51020 0.26819 0.51349 0.27071 0.50740 0.23995 0.48593 0.16860 0.47134 0.15833 0.49404 0.20156 0.49959 0.20617 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.507072 -0.284375 -0.372440 -0.517319 0.291829 -0.160625 -0.731666 -0.719945 -0.750461 0.147135 0.249230 0.230591 0.201693 0.238546 0.226651 0.200697 0.253037 0.221605 0.215798 0.252646 0.345479 0.370324 0.304400 0.294242 0.00000 -1.31306588e+00 6.66853399e-01 -7.64984278e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3375 1.6950 -0.0019 3.7432 -57.2380 -65.6136 -60.8342 0.3367 3.3260 -1.7097 3.9906 -4.3850 0.3944 0.3367 3.3260 -1.7097 26.7904 5.3955 -20.7400 -23.1429 9.2153 -2.1929 7.9141 -4.6580 -6.5657 6.2599 -1111.3846 -567.7471 -274.4654 -26.9665 33.5688 -66.7106 26.0532 5.3386 26.3134 -331.3853 -238.1592 -145.8771 19.0292 24.9832 -5.0516 0 -496.3476041 4.967E-9 4.172E-5 2.9668865,-3.2601119,0.2932254,0.2502954,2.4728053,-1.2710885 C01 [X(C6H14N2O2)] -1.3130659 0.6668534 -0.000765 @ -0.000045540 0.000095106 -0.000050417 0.000019115 -0.000039789 -0.000015178 0.000018456 -0.000055396 -0.000043632 -0.000063166 -0.000029047 0.000032170 -0.000000803 -0.000077360 -0.000029375 0.000064774 -0.000121763 -0.000004779 0.000004115 0.000038777 0.000006499 -0.000045382 0.000066428 -0.000032383 0.000024033 0.000032455 0.000008764 -0.000081940 0.000148317 0.000067982 -0.000019247 0.000016758 0.000012693 0.000013149 -0.000015232 -0.000001100 0.000010052 -0.000045529 0.000036507 -0.000008977 -0.000012856 -0.000035879 0.000009976 0.000003486 0.000012890 0.000042704 -0.000036751 0.000044626 -0.000030558 -0.000012785 0.000012498 -0.000012149 -0.000009036 0.000012822 0.000022269 0.000003486 -0.000021233 -0.000000499 -0.000006364 -0.000037225 0.000038587 -0.000027427 0.000055715 0.000029418 0.000018429 -0.000010849 0.000013353 0.000064556 0.000014989 -0.000001741 0.000001537 -0.000036104 132.07639999999998 AuxInfo=1/0/N:9,7,8,6,10,5,4,3,2,1/E:(2,3)/CRV:5.3,9.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s5;s6;s2s3s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229501 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,7,8,6,10,5,4,3,2,1/E:(2,3)/CRV:5.3,9.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s5;s6;s2s3s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27604.inp" -scrdir="/scratch/" chk=000229501-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 000229501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000211 0.000068 0.065923 0.014408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.243320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.7885200815 128 296 128 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 132.07639999999998 AuxInfo=1/0/N:9,7,8,6,10,5,4,3,2,1/E:(2,3)/CRV:5.3,9.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s5;s6;s2s3s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235895 0.000000 2.719396 2.321226 0.000000 3.959055 2.802395 1.429758 0.000000 1.505613 3.634280 3.028094 4.347219 0.000000 2.417685 2.492372 2.477126 3.826124 1.567168 0.000000 2.455911 4.913879 4.485580 5.851454 1.543076 2.573045 0.000000 2.486569 3.747105 3.451268 4.450682 1.543076 2.595436 2.547335 0.000000 3.822831 2.791572 3.787016 4.977425 2.596987 1.542513 3.017158 3.267503 0.000000 3.002582 1.273741 1.382934 2.452395 2.604540 1.553604 3.966882 3.039525 2.525229 0.000000 2.473182 3.165873 2.721855 4.104844 2.142524 1.110054 2.803428 3.490663 2.171915 2.156479 0.000000 3.437475 5.050733 5.106033 6.439093 2.203739 2.920691 1.103332 2.801052 2.784757 4.329594 3.334930 0.000000 2.681616 5.777153 5.093938 6.391747 2.186975 3.529209 1.107389 2.808986 4.083646 4.781292 3.745402 1.781725 0.000000 2.716780 5.246259 4.712247 6.132473 2.190995 2.760193 1.104192 3.509322 3.212046 4.242898 2.548142 1.794396 1.790823 0.000000 3.454479 3.753533 4.104551 5.057654 2.194604 2.862061 2.857223 1.104329 2.978342 3.359021 3.881472 2.667678 3.253837 3.851794 0.000000 2.786710 4.829641 4.277501 5.210403 2.193246 3.554165 2.750730 1.107051 4.235963 4.072201 4.314967 3.059175 2.556417 3.781406 1.783896 0.000000 2.710154 3.304399 2.874672 3.607322 2.195228 2.858093 3.509004 1.103296 3.703259 2.698923 3.766803 3.842846 3.787077 4.357970 1.788251 1.793202 0.000000 4.245198 2.858376 4.158173 5.206293 2.856049 2.203192 3.325904 2.974733 1.104005 2.863130 3.103187 2.871413 4.266013 3.819659 2.353464 3.931811 3.400629 0.000000 4.130080 3.879587 4.638625 5.922458 2.899305 2.198554 2.724378 3.760636 1.103260 3.492616 2.477118 2.311993 3.801199 2.714202 3.455272 4.557496 4.423257 1.798106 0.000000 4.586850 2.570417 3.974401 5.008318 3.540345 2.175083 4.054797 4.199533 1.101905 2.662945 2.551899 3.849425 5.139026 4.095593 3.903835 5.228334 4.443915 1.767233 1.790807 0.000000 0.990337 5.067335 3.511420 4.601174 2.052033 3.298195 2.659224 2.635432 4.595331 3.878693 3.414743 3.661629 2.459390 3.050526 3.673211 2.519681 2.927651 4.891893 4.817319 5.448621 0.000000 1.906725 3.218200 1.030547 2.114308 2.671119 2.589537 4.048459 3.250963 4.086404 2.078729 2.673889 4.840789 4.498111 4.245387 4.111682 3.880758 2.815299 4.511678 4.769061 4.474634 2.627720 0.000000 4.502068 2.443643 2.011043 1.032975 4.596911 4.028885 6.125491 4.426110 4.943844 2.531386 4.525388 6.564436 6.699544 6.528264 4.851897 5.241230 3.493469 4.978343 5.976721 4.925084 5.122946 2.833599 0.000000 4.609590 3.172949 2.026909 1.031524 5.053979 4.316260 6.495684 5.347243 5.406892 2.950939 4.395627 7.095304 7.104305 6.633566 5.921593 6.145878 4.573441 5.763100 6.329358 5.258512 5.322064 2.714587 1.684437 0.000000 C6H14N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,7,8,6,10,5,4,3,2,1/E:(2,3)/CRV:5.3,9.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s1;s5;s5;s5;s6;s2s3s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8665858 0.9798863 0.7750384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3800 LenP2D= 13458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.051730244408 -495.984014642647 0.067715601761 -496.223940524652 -0.239925882006 -496.256471352222 -0.032530827570 -496.342187318888 -0.085715966666 -496.347002387281 -0.004815068393 -496.347527905710 -0.000525518429 -496.347554689829 -0.000026784119 -496.347555839816 -0.000001149987 -496.347577563307 -0.000021723491 -496.347577695690 -0.000000132383 -496.347577662090 0.000000033600 -496.347577716772 -0.000000054682 -496.347577723578 -0.000000006806 -496.347577723728 -0.000000000150 -496.347577723735 -0.000000000007 -496.347577723736 0.000000000000 -496.347577724 17 4.939491923176e+02 -2.345541944481e+03 7.624566543583e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35175415. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 1.16D+02 5.84D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 4.32D+01 1.46D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 8.61D-02 2.80D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.81D-05 4.48D-04. 32 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 8.29D-10 4.91D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 4.71D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.366 -2.397 88.585 0.799 2.821 71.109 143.724 -0.287 161.092 2.963 19.530 119.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT755.400S Fri Jan 5 11:28:10 2018 -18.77683 -18.72357 -14.02920 -14.00883 -9.98663 -9.97831 -9.91690 -9.89853 -9.89672 -9.88287 -0.94573 -0.93744 -0.87416 -0.74952 -0.71981 -0.67156 -0.63597 -0.59036 -0.54024 -0.50559 -0.46646 -0.44801 -0.44566 -0.43503 -0.41964 -0.38262 -0.37749 -0.35889 -0.34964 -0.34368 -0.32940 -0.32546 -0.32194 -0.31438 -0.29912 -0.28083 -0.24119 -0.23296 -0.19562 -0.18371 -0.01606 0.02802 0.05934 0.07287 0.09276 0.10440 0.10875 0.11902 0.12688 0.12848 0.14441 0.14983 0.15312 0.15956 0.16916 0.16966 0.18500 0.18718 0.19700 0.20546 0.21822 0.24134 0.25739 0.26438 0.28849 0.29127 0.31070 0.31280 0.34552 0.36485 0.36863 0.38891 0.39899 0.41208 0.41941 0.43946 0.45654 0.47288 0.47790 0.49157 0.50083 0.51742 0.52967 0.55390 0.58235 0.63159 0.65583 0.67379 0.72200 0.75915 0.81286 0.83261 0.86178 0.86876 0.89254 0.91584 0.92678 0.93608 0.96227 0.98074 0.99174 1.02188 1.06848 1.09027 1.10192 1.11448 1.11883 1.14365 1.15144 1.16860 1.22794 1.26794 1.27928 1.33826 1.40049 1.45512 1.67510 1.70978 22.41973 22.54252 22.60915 22.62698 22.63822 22.67554 31.42311 31.49181 41.50045 41.57165 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.507031 -0.284373 -0.372438 -0.517326 0.291916 -0.160714 -0.731602 -0.719959 -0.750314 0.147142 0.249229 0.230551 0.201664 0.238522 0.226625 0.200680 0.253027 0.221564 0.215773 0.252626 0.345478 0.370323 0.304401 0.294235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.161553 -0.284373 -0.002115 0.081309 0.291916 0.088516 -0.060866 -0.039626 -0.060351 0.147142 0.00000 -1.26870513e+00 -7.44334551e-01 -7.10828104e-02 1.00366071e+02 -2.39731043e+00 8.85848689e+01 7.98538861e-01 2.82090517e+00 7.11090685e+01 -18.9666 -14.1875 -0.0006 0.0004 0.0007 6.2721 46.7272 76.7044 112.3197 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 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 46.6623 76.6821 112.3115 159.0307 167.0086 203.0781 206.7616 237.8159 262.1423 283.7477 307.7537 321.1828 338.1198 359.7593 388.2139 417.2366 481.7413 506.4759 588.4105 712.7107 747.0820 778.4547 811.4943 836.8369 902.5299 916.5494 927.2321 986.2266 1027.4621 1054.4238 1084.7892 1099.5307 1155.3427 1162.5539 1189.2557 1242.2122 1287.9868 1298.2413 1305.3950 1318.9599 1379.9207 1392.4210 1402.5637 1456.1744 1457.4822 1469.0633 1474.3944 1481.0916 1482.5218 1487.0332 1598.9451 1679.4076 2977.7334 2980.8541 2983.4216 3002.3932 3066.9107 3074.1266 3094.6772 3097.1807 3099.2560 3108.8301 3366.1440 3409.1686 3481.4501 3565.7154 6.2269 3.4362 1.6510 1.7852 1.1475 1.1168 2.3298 2.3628 1.3233 2.4626 3.1159 1.2135 3.0552 2.7216 3.1648 3.3057 3.0562 3.6398 3.9004 3.2834 3.7279 1.2305 1.7557 2.7101 2.5201 1.5039 2.1196 1.2848 1.5901 1.8644 1.5114 2.0046 2.5066 2.1441 2.7244 2.0957 1.2433 1.5385 1.7162 2.0413 1.2245 1.2239 1.1962 1.0550 1.0503 1.0500 1.0853 1.2782 1.0660 1.2479 6.1313 1.0714 1.0381 1.0648 1.0536 1.0367 1.0974 1.0970 1.1001 1.0996 1.0997 1.0986 1.0443 1.0809 1.0973 1.0660 0.0080 0.0119 0.0123 0.0266 0.0189 0.0271 0.0587 0.0787 0.0536 0.1168 0.1739 0.0738 0.2058 0.2075 0.2810 0.3391 0.4179 0.5501 0.7957 0.9827 1.2259 0.4393 0.6812 1.1182 1.2095 0.7444 1.0737 0.7363 0.9890 1.2213 1.0479 1.4279 1.9713 1.7074 2.2703 1.9053 1.2152 1.5278 1.7231 2.0923 1.3738 1.3981 1.3865 1.3180 1.3145 1.3352 1.3901 1.6520 1.3804 1.6258 9.2358 1.7804 5.4232 5.5746 5.5255 5.5059 6.0815 6.1079 6.2073 6.2145 6.2237 6.2556 6.9716 7.4015 7.8359 7.9854 4.3281 2.0005 23.4215 22.3718 0.1672 0.1170 12.7715 8.1259 0.3028 25.7298 7.2999 98.9574 15.3446 3.3990 16.8424 14.3909 6.7873 10.8289 6.1375 28.5516 24.4030 145.9070 95.9237 75.7014 20.7364 2.7008 25.6035 0.7582 7.1271 31.0904 21.7471 57.3528 3.1067 1.4104 19.4719 30.7145 2.1713 9.1895 17.7003 22.2360 28.0885 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