Gaussian 09 GINC-KIMIK2105 CBGUSER 000006287 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s4;s5;s6;s6;s6;s7;s7;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2692.inp" -scrdir="/scratch/" chk=000006287.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000006287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 19 8 5 17 18 5 6 7 9 8 10 11 12 13 14 15 16 1.3613 0.981 1.223 1.4625 1.0195 1.0194 1.5481 1.5328 1.5323 1.0997 1.5214 1.0975 1.0949 1.0947 1.0951 1.095 1.0959 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 17 5 5 5 6 6 7 3 3 3 4 4 8 4 4 4 11 11 12 4 4 4 14 14 15 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 19 17 18 18 6 7 9 7 9 9 4 8 10 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 5 5 111.8187 109.7261 109.6624 106.086 114.9332 111.5775 106.9648 110.2364 105.9599 106.6186 110.8586 106.5422 107.0724 115.6661 108.7876 107.5404 110.5684 111.3362 110.8002 108.1987 107.9028 107.908 111.5038 110.3651 112.0694 107.441 108.3006 106.9425 122.3173 111.8402 125.8396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 18 18 18 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 3 3 4 4 10 10 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 5 4 8 10 4 8 10 3 8 10 3 8 10 3 8 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 0.1251 179.538 171.393 -61.9739 52.8671 55.2446 -178.1223 -63.2814 -176.2777 62.3131 -58.7954 57.278 -64.1312 174.7603 -58.9655 179.6253 58.5168 53.8763 -66.4351 173.4649 -178.9942 60.6944 -59.4056 -64.004 175.6847 55.5846 63.5508 -177.1169 -58.0443 -65.4215 53.9109 172.9834 -179.9948 -60.6625 58.41 147.2207 -33.3913 -89.0807 90.3073 32.697 -147.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2443 LenP2D= 9039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.84D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00198 0.00250 0.00295 0.00560 0.01273 0.02189 0.03390 0.04240 0.04799 0.04971 0.05186 0.05356 0.05409 0.05498 0.05628 0.05800 0.06331 0.14616 0.14984 0.15192 0.15701 0.15955 0.15969 0.16058 0.16155 0.16400 0.16609 0.17338 0.18126 0.20577 0.21573 0.25818 0.28598 0.29959 0.31144 0.32324 0.33611 0.33990 0.34211 0.34253 0.34297 0.34421 0.34449 0.34718 0.39037 0.42844 0.44576 0.47486 0.50995 0.85607 RFO step: Lambda=-2.33947192D-07. 1 2 3 0.00182714 0.00000253 0.00000000 0.00000193 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.65379 1.88420 2.36784 2.78224 1.93951 1.93762 2.96342 2.92171 2.92231 2.09421 2.90833 2.08628 2.08904 2.08984 2.08876 2.08876 2.08890 2.08787 1.90890 1.97176 1.98523 1.94332 1.95549 1.96876 1.80669 1.94129 1.89851 1.88580 1.93490 1.95391 1.89509 1.93558 1.87084 1.86995 1.95050 1.94900 1.92019 1.87792 1.88609 1.87736 1.94822 1.91680 1.94790 1.88427 1.89108 1.87289 2.12301 1.95650 2.20356 -0.02983 3.12699 -1.24014 0.93135 2.99222 2.80558 -1.30612 0.75476 -3.06345 1.03787 -0.99786 1.01300 -1.16887 3.07858 -1.02088 3.08044 1.04471 0.88352 -1.22109 2.97878 3.10507 1.00046 -1.08286 -1.10312 3.07546 0.99214 1.07924 -3.11471 -1.03990 -1.13506 0.95417 3.02898 3.06552 -1.12844 0.94638 2.41596 -0.70956 -1.69612 1.46154 0.34016 -2.78536 -0.00001 0.00001 -0.00002 -0.00012 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00004 -0.00006 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00009 0.00003 0.00012 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00006 0.00000 -0.00004 0.00000 0.00006 0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00006 -0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00004 0.00010 0.00009 0.00010 0.00002 -0.00017 0.00004 0.00004 0.00006 -0.00004 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00012 -0.00044 -0.00054 -0.00023 0.00007 0.00007 -0.00004 0.00007 0.00008 -0.00033 0.00028 -0.00008 -0.00022 0.00013 0.00024 -0.00004 -0.00003 -0.00005 0.00003 0.00008 0.00001 0.00009 0.00001 0.00004 -0.00004 -0.00015 0.00003 0.00005 0.00002 -0.00007 -0.00006 -0.00037 0.00123 0.00089 0.00130 0.00247 0.00213 0.00254 0.00081 0.00085 0.00061 0.00100 0.00104 0.00080 0.00082 0.00087 0.00063 0.00132 0.00133 0.00137 0.00119 0.00120 0.00124 0.00131 0.00133 0.00136 0.00030 0.00032 0.00040 0.00059 0.00061 0.00069 0.00048 0.00050 0.00057 -0.00117 -0.00150 -0.00157 -0.00189 -0.00139 -0.00171 -0.00014 0.00001 0.00001 0.00022 0.00004 0.00004 -0.00045 0.00020 -0.00015 -0.00002 -0.00008 -0.00004 -0.00005 -0.00007 0.00001 -0.00010 -0.00003 0.00001 0.00002 -0.00078 -0.00063 -0.00066 -0.00014 0.00031 0.00012 0.00016 -0.00018 -0.00031 -0.00006 -0.00051 -0.00006 0.00058 0.00003 0.00005 -0.00004 0.00001 0.00010 0.00007 -0.00009 -0.00006 0.00000 -0.00012 -0.00004 0.00003 0.00035 -0.00023 -0.00003 0.00005 -0.00003 0.00029 0.00091 -0.00267 -0.00234 -0.00263 -0.00049 -0.00016 -0.00045 -0.00086 -0.00057 -0.00095 -0.00121 -0.00092 -0.00131 -0.00106 -0.00077 -0.00116 0.00003 -0.00004 -0.00005 0.00046 0.00040 0.00039 0.00007 0.00000 -0.00001 0.00163 0.00158 0.00119 0.00143 0.00139 0.00100 0.00175 0.00171 0.00132 -0.00230 -0.00164 -0.00233 -0.00167 -0.00195 -0.00130 -0.00010 0.00001 -0.00003 0.00033 0.00013 0.00014 -0.00043 0.00003 -0.00011 0.00002 -0.00002 -0.00008 -0.00004 -0.00002 -0.00001 -0.00009 -0.00002 0.00000 0.00004 -0.00090 -0.00107 -0.00120 -0.00036 0.00038 0.00019 0.00011 -0.00011 -0.00023 -0.00040 -0.00024 -0.00014 0.00036 0.00016 0.00029 -0.00008 -0.00002 0.00006 0.00009 -0.00001 -0.00005 0.00010 -0.00011 0.00001 -0.00001 0.00021 -0.00020 0.00002 0.00008 -0.00010 0.00023 0.00054 -0.00144 -0.00145 -0.00133 0.00198 0.00198 0.00210 -0.00005 0.00029 -0.00034 -0.00021 0.00012 -0.00051 -0.00024 0.00010 -0.00053 0.00134 0.00129 0.00133 0.00165 0.00160 0.00164 0.00138 0.00132 0.00136 0.00193 0.00190 0.00159 0.00202 0.00200 0.00169 0.00223 0.00220 0.00189 -0.00347 -0.00314 -0.00389 -0.00357 -0.00334 -0.00302 2.65369 1.88420 2.36781 2.78257 1.93964 1.93776 2.96299 2.92174 2.92219 2.09423 2.90831 2.08620 2.08900 2.08981 2.08875 2.08867 2.08888 2.08788 1.90894 1.97086 1.98416 1.94212 1.95512 1.96913 1.80688 1.94140 1.89841 1.88557 1.93451 1.95368 1.89495 1.93594 1.87101 1.87023 1.95042 1.94899 1.92025 1.87801 1.88609 1.87731 1.94832 1.91669 1.94791 1.88425 1.89128 1.87270 2.12303 1.95658 2.20346 -0.02960 3.12753 -1.24158 0.92989 2.99090 2.80756 -1.30414 0.75686 -3.06350 1.03815 -0.99821 1.01279 -1.16875 3.07808 -1.02111 3.08054 1.04418 0.88486 -1.21980 2.98010 3.10672 1.00206 -1.08122 -1.10174 3.07679 0.99350 1.08117 -3.11281 -1.03830 -1.13304 0.95616 3.03067 3.06775 -1.12623 0.94827 2.41249 -0.71270 -1.70002 1.45798 0.33682 -2.78837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000033 0.006269 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.532758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 19 8 5 17 18 5 6 7 9 8 10 11 12 13 14 15 16 1.4043 0.9971 1.253 1.4723 1.0263 1.0253 1.5682 1.5461 1.5464 1.1082 1.539 1.104 1.1055 1.1059 1.1053 1.1053 1.1054 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 17 5 5 5 6 6 7 3 3 3 4 4 8 4 4 4 11 11 12 4 4 4 14 14 15 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 19 17 18 18 6 7 9 7 9 9 4 8 10 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 5 5 109.3719 112.9736 113.7451 111.3439 112.0412 112.8014 103.5158 111.2276 108.7767 108.0484 110.8616 111.951 108.5805 110.9006 107.1914 107.14 111.7554 111.6697 110.0189 107.5966 108.0651 107.5647 111.6248 109.8246 111.6065 107.9604 108.3507 107.3089 121.6397 112.0992 126.2546 -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 = -0.0001|-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 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 19 19 17 17 17 18 18 18 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 3 3 4 4 10 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 5 4 8 10 4 8 10 3 8 10 3 8 10 3 8 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 -1.709 179.1635 -71.0547 53.3622 171.4418 160.7479 -74.8352 43.2444 -175.5226 59.4655 -57.1734 58.0406 -66.9712 176.3899 -58.4919 176.4962 59.8574 50.6218 -69.9631 170.6713 177.9073 57.3224 -62.0432 -63.2039 176.2111 56.8455 61.8361 -178.4599 -59.5816 -65.0343 54.6696 173.548 175.6414 -64.6546 54.2237 138.424 -40.6549 -97.1808 83.7403 19.4898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s4;s5;s6;s6;s6;s7;s7;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.264660 0.000000 3.537654 2.769547 0.000000 3.281482 3.376562 2.479481 0.000000 2.389273 2.447266 1.462483 1.548114 0.000000 3.278353 4.104672 3.868059 1.532779 2.597446 0.000000 4.097122 3.397738 2.953335 1.532325 2.547447 2.514408 0.000000 1.361268 1.222959 2.391762 2.598381 1.521397 3.190932 3.143562 0.000000 4.167613 4.298876 2.683779 1.099715 2.144655 2.117961 2.126330 3.501728 0.000000 2.455424 3.229843 2.070233 2.166940 1.097521 2.829493 3.483621 2.127360 2.446180 0.000000 3.256939 4.574572 4.152425 2.174248 2.816030 1.094876 3.472045 3.478300 2.479155 2.606724 0.000000 2.854875 3.740678 4.262196 2.183789 2.922592 1.094747 2.780071 2.960031 3.048999 3.278055 1.773672 0.000000 4.348911 5.024996 4.649678 2.177346 3.535728 1.095113 2.761824 4.212863 2.426689 3.795186 1.770646 1.770600 0.000000 3.773118 2.856461 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-0.00910 -0.01132 -0.05190 -0.00317 -0.07989 0.05854 -0.01394 0.00279 -0.00836 0.05284 0.03775 -0.00800 0.01083 0.01396 0.08251 0.05359 -0.02980 -0.00392 -0.03345 0.00038 -0.03328 0.00344 -0.03466 1.35840 0.10730 0.16677 -0.54407 -0.00153 0.26518 0.04021 0.05599 0.61475 0.18182 -0.07808 0.22612 0.25356 -0.22292 0.51380 -0.35055 -0.09658 -0.23356 -0.02044 -0.18746 -0.06519 0.20734 -0.06713 -0.04911 -0.08374 -0.33973 0.71040 -0.32888 -0.22624 -0.19114 0.14167 -0.11971 -0.03183 -0.15190 -0.32956 0.19354 0.05343 0.28008 0.43449 -0.36506 -1.31446 -0.47680 -1.08047 -0.84503 0.34585 0.22505 0.36362 -0.65235 -0.59094 -0.10126 -0.46735 0.10893 -0.02033 0.11602 0.04383 -0.54073 0.19029 0.03734 -0.17039 0.36448 0.46468 0.00388 -0.05056 -0.06490 0.01430 0.03331 -0.01159 0.00014 -0.00880 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.13229 0.85942 0.95164 0.86892 1.15609 1.09070 1.22927 0.37389 0.29051 0.44938 1.13250 0.85917 0.97748 0.83359 1.13183 1.21661 1.04571 0.35127 0.38559 0.25920 1.15941 0.83094 0.84369 0.82691 0.95041 0.94509 1.16427 0.13842 0.21090 0.48517 1.17433 0.81413 0.72919 0.53922 0.84534 0.88038 0.89300 0.07815 0.06119 0.05052 1.17431 0.81409 0.73297 0.59186 0.88491 0.81404 0.91935 0.09857 -0.02825 0.16911 1.17422 0.81431 0.72583 0.68611 0.92443 0.87037 0.92868 0.21172 0.13094 0.23626 1.17421 0.81432 0.72472 0.68466 0.92110 0.93194 0.87313 0.19851 0.22795 0.14126 1.17460 0.81388 0.81147 0.21982 0.84183 0.78933 0.82749 0.15097 0.10711 0.13840 0.52093 0.27953 0.52071 0.24829 0.51530 0.26814 0.51447 0.26281 0.51430 0.27110 0.51404 0.25940 0.51519 0.28548 0.51208 0.23945 0.51078 0.22474 0.51072 0.23235 0.47853 0.14543 0.6880 -1.3430 -2.5644 2.9754 -45.6620 -49.5757 -48.5885 4.7044 1.7214 -7.5067 2.2800 -1.6336 -0.6464 4.7044 1.7214 -7.5067 -24.0199 -2.6118 -6.4272 -12.2903 -10.7375 -4.3247 -2.5313 5.1559 -4.1003 7.4860 -600.3480 -413.8840 -232.7949 34.6058 -1.9626 26.3499 -24.0996 -7.5214 -7.5020 -149.6396 -153.2302 -95.2330 -16.9393 -9.2854 0.9819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s4;s5;s6;s6;s6;s7;s7;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.321265 0.000000 3.615045 2.967024 0.000000 3.348993 3.302557 2.504241 0.000000 2.442728 2.493880 1.472298 1.568172 0.000000 3.247027 3.906681 3.875700 1.546103 2.582506 0.000000 4.225026 3.312772 3.015689 1.546418 2.594257 2.552101 0.000000 1.404324 1.253006 2.496058 2.559247 1.539024 3.050145 3.142488 0.000000 4.192421 4.256033 2.652127 1.108209 2.121229 2.172921 2.163665 3.459368 0.000000 2.437817 3.304546 2.102938 2.168275 1.104010 2.766135 3.516337 2.142173 2.401989 0.000000 3.124712 4.379518 4.143514 2.208960 2.783338 1.105474 3.524092 3.307646 2.555711 2.512939 0.000000 2.867218 3.481839 4.288400 2.208203 2.934623 1.105893 2.802946 2.813987 3.106541 3.257098 1.784448 0.000000 4.331759 4.842214 4.674763 2.186831 3.533515 1.105326 2.815155 4.096973 2.488263 3.731058 1.789313 1.783963 0.000000 3.922425 2.689758 3.414622 2.207485 2.881775 2.863701 1.105324 2.846227 3.098686 3.880313 3.863669 2.669653 3.256492 0.000000 5.072374 4.321775 4.014008 2.184670 3.545799 2.753356 1.105399 4.131335 2.526294 4.336253 3.790301 3.068493 2.561748 1.788064 0.000000 4.818945 3.575368 2.705362 2.206900 2.863554 3.519919 1.104855 3.561918 2.484809 3.836743 4.384601 3.849608 3.796319 1.792040 1.780266 0.000000 4.025074 2.728182 1.026344 2.837688 2.097765 4.268133 2.794861 2.704498 3.136541 2.982082 4.747382 4.533439 4.998472 3.033656 3.825037 2.251701 0.000000 3.793681 3.346720 1.025346 3.405328 2.105884 4.648554 4.028719 2.876024 3.495160 2.355639 4.736881 5.029311 5.519221 4.346330 5.036080 3.700236 1.694332 0.000000 0.997075 2.395859 4.368191 4.154642 3.309873 3.965669 4.809964 1.973622 5.081178 3.418080 3.926326 3.352260 4.999259 4.299358 5.643729 5.414439 4.623455 4.506550 0.000000 2.3127723 1.7048080 1.3867183 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2441 LenP2D= 9032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.80D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.540793799917 -401.632063738606 -0.091269938689 -401.699167165951 -0.067103427345 -401.151239042411 0.547928123540 -401.762323785432 -0.611084743021 -401.810138766390 -0.047814980957 -401.814835162004 -0.004696395614 -401.815078328719 -0.000243166715 -401.815091098511 -0.000012769792 -401.815132979451 -0.000041880940 -401.815133082595 -0.000000103144 -401.815133117054 -0.000000034459 -401.815133191690 -0.000000074635 -401.815133209368 -0.000000017679 -401.815133209686 -0.000000000317 -401.815133209702 -0.000000000017 -401.815133209709 -0.000000000007 -401.815133210 17 4.003735413381e+02 -1.754389709698e+03 5.449317886784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14799311. IVT= 51228 IEndB= 51228 NGot= 2818572288 MDV= 2804721430 LenX= 2804721430 LenY= 2804710585 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70669421e-01 -5.28361019e-01 -1.00891672e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002627333 -0.026450280 -0.020110419 -0.020370155 0.018788684 0.030538497 0.003400232 0.015149561 -0.001972657 0.004761896 0.000981174 0.010578033 -0.003678988 -0.001160685 -0.010748187 -0.006373236 -0.001054051 -0.004061787 0.002850280 0.003208812 0.003378042 0.025320355 0.002534925 -0.009098151 0.001101710 0.005339876 -0.008297534 0.001611169 -0.018019616 -0.005709872 -0.001545258 -0.005480553 -0.005492149 -0.003721899 -0.003904433 0.004022922 0.005872909 0.000713817 0.001754870 -0.004881646 -0.001204414 0.004404068 0.006688864 -0.002915031 0.001285397 -0.004564221 0.004944896 -0.000361342 -0.011855103 0.005226748 0.002660752 0.011252573 0.006041970 -0.000949050 -0.008496817 -0.002741398 0.008178564 0.030538497 0.009711425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.831120812307 -401.831139559734 -0.000018747427 -401.831135914162 0.000003645572 -401.831140012239 -0.000004098076 -401.831140148737 -0.000000136498 -401.831140154391 -0.000000005655 -401.831140155008 -0.000000000617 -401.831140155010 -0.000000000001 -401.831140155015 -0.000000000005 -401.831140155 9 3.998998951948e+02 -1.746729548588e+03 5.413806934717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14798898. IVT= 51228 IEndB= 51228 NGot= 2818572288 MDV= 2804721430 LenX= 2804721430 LenY= 2804710585 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= 5253 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 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 -18.813388 -18.768821 -13.982604 -10.033765 -9.947793 -9.909097 -9.882370 -9.878888 -1.017224 -0.937172 -0.816913 -0.718246 -0.643027 -0.611764 -0.561895 -0.501844 -0.470400 -0.432963 -0.424538 -0.411228 -0.391681 -0.373270 -0.362416 -0.342107 -0.338181 -0.330051 -0.296154 -0.290302 -0.287920 -0.276881 -0.235902 -0.189889 -0.055521 0.034440 0.061792 0.104850 0.110340 0.123003 0.128078 0.132626 0.143957 0.154047 0.156858 0.174523 0.183216 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.13239 0.85934 0.95549 0.89029 1.14154 1.08630 1.21116 0.37436 0.31560 0.44897 1.13254 0.85915 0.97719 0.84632 1.13606 1.19794 1.04123 0.37033 0.40577 0.26975 1.15931 0.83113 0.83287 0.78303 1.16147 0.91803 0.99586 0.47264 0.20157 0.21681 1.17438 0.81414 0.72858 0.54534 0.84624 0.86775 0.88264 0.10569 0.00869 0.04995 1.17437 0.81410 0.73229 0.60071 0.86472 0.80743 0.91913 0.08205 0.03341 0.18093 1.17425 0.81434 0.72387 0.69938 0.91948 0.86621 0.92060 0.21661 0.13205 0.23733 1.17424 0.81434 0.72271 0.70107 0.92297 0.91091 0.87634 0.22958 0.21290 0.15957 1.17476 0.81382 0.81478 0.27371 0.83055 0.76353 0.80541 0.14360 0.10962 0.12399 0.51392 0.25650 0.51430 0.22855 0.51068 0.27019 0.51110 0.27080 0.51057 0.27561 0.50923 0.25434 0.51036 0.27656 0.51182 0.26767 0.49809 0.21419 0.50192 0.22499 0.47322 0.15587 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.415428 -0.236276 -0.572733 -0.023395 -0.209147 -0.704121 -0.724619 0.146217 0.229579 0.257153 0.219126 0.218099 0.213817 0.236421 0.213080 0.220508 0.287722 0.273086 0.370910 0.00000 -9.77176199e-02 -3.34735239e-01 -2.81347016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2484 -0.8508 -0.7151 1.1388 -47.3700 -47.8361 -51.2114 0.9262 3.7300 -1.9176 1.4358 0.9698 -2.4056 0.9262 3.7300 -1.9176 -27.5201 5.5037 6.8987 -22.8070 -12.0173 1.3253 -7.3470 0.7301 10.5729 10.4589 -575.0000 -412.3744 -255.8738 24.3959 -16.9526 -4.2784 3.4261 -20.6424 -0.5384 -152.7922 -153.3999 -120.3826 -8.7292 -4.3638 -15.1925 0 -401.8311402 4.764E-9 3.548E-5 1.0674949,0.7210077,-1.7885026,0.6885739,2.7731723,-1.4256723 C01 [X(C5H11N1O2)] -0.0977176 -0.3347352 -0.281347 @ -0.000019045 0.000022351 -0.000001983 0.000013197 -0.000011215 -0.000003161 0.000037019 0.000002435 0.000014414 -0.000074078 0.000117358 -0.000009730 0.000002184 -0.000100398 0.000019886 -0.000040343 -0.000023224 0.000002290 -0.000017425 -0.000037748 -0.000007075 0.000006628 0.000078540 0.000007741 0.000043407 -0.000023927 0.000004291 -0.000004971 0.000021381 0.000019413 0.000004333 0.000019912 0.000010626 0.000022171 0.000025086 -0.000034704 0.000002695 0.000012191 -0.000019330 0.000050222 -0.000007946 -0.000027193 -0.000008645 0.000019401 -0.000026648 0.000025124 -0.000008235 -0.000004022 -0.000035900 -0.000062909 -0.000043678 0.000014008 -0.000048635 0.000080691 -0.000020583 0.000005583 0.000018173 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s4;s5;s6;s6;s6;s7;s7;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000006287 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s4;s5;s6;s6;s6;s7;s7;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5635.inp" -scrdir="/scratch/" chk=000006287-Freq.chk nprocshared=8 mem=21GB #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 000006287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 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 (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| 0.000221 0.000050 0.013086 0.005525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.125979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 403.6178328614 102 236 102 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s4;s5;s6;s6;s6;s7;s7;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.321264 0.000000 3.615044 2.967024 0.000000 3.348992 3.302556 2.504241 0.000000 2.442728 2.493880 1.472299 1.568172 0.000000 3.247027 3.906681 3.875700 1.546103 2.582506 0.000000 4.225026 3.312771 3.015689 1.546418 2.594257 2.552101 0.000000 1.404324 1.253006 2.496059 2.559247 1.539024 3.050144 3.142488 0.000000 4.192420 4.256032 2.652127 1.108209 2.121229 2.172922 2.163666 3.459368 0.000000 2.437817 3.304546 2.102938 2.168274 1.104010 2.766135 3.516336 2.142174 2.401989 0.000000 3.124712 4.379518 4.143514 2.208960 2.783337 1.105474 3.524092 3.307646 2.555711 2.512939 0.000000 2.867218 3.481839 4.288400 2.208203 2.934623 1.105893 2.802946 2.813986 3.106541 3.257098 1.784448 0.000000 4.331759 4.842214 4.674763 2.186831 3.533515 1.105326 2.815155 4.096972 2.488263 3.731058 1.789313 1.783964 0.000000 3.922425 2.689757 3.414622 2.207485 2.881775 2.863701 1.105324 2.846227 3.098686 3.880313 3.863669 2.669652 3.256492 0.000000 5.072374 4.321774 4.014008 2.184670 3.545799 2.753356 1.105400 4.131335 2.526295 4.336253 3.790301 3.068493 2.561748 1.788064 0.000000 4.818945 3.575367 2.705362 2.206900 2.863554 3.519919 1.104855 3.561918 2.484809 3.836742 4.384601 3.849608 3.796319 1.792040 1.780266 0.000000 4.025074 2.728182 1.026345 2.837688 2.097765 4.268134 2.794861 2.704499 3.136541 2.982082 4.747383 4.533439 4.998473 3.033656 3.825037 2.251701 0.000000 3.793681 3.346720 1.025346 3.405327 2.105885 4.648554 4.028718 2.876025 3.495159 2.355639 4.736881 5.029312 5.519221 4.346330 5.036080 3.700236 1.694333 0.000000 0.997075 2.395859 4.368191 4.154642 3.309873 3.965668 4.809964 1.973622 5.081178 3.418080 3.926326 3.352260 4.999260 4.299358 5.643729 5.414438 4.623456 4.506550 0.000000 C5H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s4;s5;s6;s6;s6;s7;s7;s7;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.3127723 1.7048084 1.3867185 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= 2485 NPrTT= 12447 LenC2= 2441 LenP2D= 9032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.80D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.570344147328 -401.656257148435 -0.085913001107 -401.712518405391 -0.056261256956 -401.163957453179 0.548560952212 -401.780909040759 -0.616951587580 -401.825227549292 -0.044318508533 -401.830670290303 -0.005442741011 -401.831105145276 -0.000434854973 -401.831118469646 -0.000013324370 -401.831118926757 -0.000000457111 -401.831136375904 -0.000017449147 -401.831136439935 -0.000000064031 -401.831136422725 0.000000017210 -401.831136443937 -0.000000021211 -401.831136445268 -0.000000001331 -401.831136445291 -0.000000000023 -401.831136445301 -0.000000000011 -401.831136445 17 3.998998963007e+02 -1.746729649288e+03 5.413807836803e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14799070. IVT= 51400 IEndB= 51400 NGot= 2818572288 MDV= 2804721258 LenX= 2804721258 LenY= 2804710413 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14796803. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.73D-15 1.67D-09 XBig12= 7.50D+01 3.66D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.73D-15 1.67D-09 XBig12= 2.41D+01 1.77D+00. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 3.12D-02 2.79D-02. 57 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 7.06D-06 3.03D-04. 26 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 4.74D-10 4.34D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 5.99D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.565 2.986 70.919 -0.537 1.925 63.088 100.329 7.315 115.256 -4.855 12.856 115.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT300S 2017-04-14T12:59:05.000+02:00 -18.81339 -18.76882 -13.98261 -10.03376 -9.94779 -9.90910 -9.88237 -9.87889 -1.01722 -0.93717 -0.81691 -0.71825 -0.64303 -0.61176 -0.56189 -0.50184 -0.47040 -0.43296 -0.42454 -0.41123 -0.39168 -0.37327 -0.36242 -0.34211 -0.33818 -0.33005 -0.29615 -0.29030 -0.28792 -0.27688 -0.23590 -0.18989 -0.05551 0.03444 0.06179 0.10486 0.11034 0.12300 0.12808 0.13264 0.14396 0.15404 0.15687 0.17453 0.18323 0.19285 0.20885 0.21327 0.22557 0.23999 0.25697 0.28028 0.29817 0.31016 0.33935 0.34588 0.35687 0.36891 0.40345 0.41746 0.43800 0.44408 0.47224 0.48014 0.49192 0.51159 0.52010 0.59380 0.61817 0.67360 0.70061 0.74501 0.75456 0.79600 0.80821 0.84575 0.89582 0.94533 0.95046 0.96908 0.99888 1.03816 1.05246 1.06824 1.08462 1.13226 1.14797 1.18962 1.24290 1.25524 1.33851 1.42912 1.61888 1.72957 22.38542 22.53541 22.62254 22.63793 22.66730 31.48206 41.45434 41.54240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.415455 -0.236277 -0.572729 -0.023445 -0.209193 -0.704182 -0.724508 0.146283 0.229598 0.257150 0.219142 0.218128 0.213822 0.236391 0.213057 0.220486 0.287729 0.273091 0.370914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.044541 -0.236277 -0.011909 0.206152 0.047957 -0.053090 -0.054574 0.146283 0.00000 -1.80246151e-01 -2.94812578e-01 -2.85222973e-01 6.85649305e+01 2.98595392e+00 7.09186069e+01 -5.36704877e-01 1.92499865e+00 6.30875566e+01 -9.7688 -0.0005 -0.0004 0.0010 5.7015 23.5933 36.6645 83.9252 161.9965 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 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 36.3359 83.7334 161.9908 208.3351 226.8365 230.8687 265.4256 283.8080 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