Gaussian 09 GINC-KIMIK2034 CBGUSER 000285638 EM64L-G09RevD.01 28-Mar-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 176.08589999999992 0 1 AuxInfo=1/0/N:12,13,9,7,8,10,11,6,5,3,4,1,2/CRV:6.3,7.3,8.2,9.2,10.1,11.1/rA:23OOO1O1N2N2CCCC3C3CCHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s1s3s7;s2s4s8;s1;s2;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13723.inp" -scrdir="/scratch/" chk=000285638.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 000285638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 2 3 4 5 5 6 7 7 7 7 8 8 9 9 12 12 12 13 13 13 10 12 11 13 10 11 6 8 9 8 9 10 14 11 15 16 17 18 19 20 21 22 23 1.3748 1.4553 1.367 1.4562 1.2061 1.207 1.2283 1.5118 1.4942 1.5587 1.5556 1.5107 1.1237 1.5203 1.1247 1.1132 1.1096 1.0947 1.0946 1.0957 1.0947 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 11 6 5 8 8 8 9 9 10 5 5 5 7 7 11 6 6 6 7 7 16 1 1 3 2 2 4 1 1 1 18 18 19 2 2 2 21 21 22 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 8 9 9 10 14 10 14 14 7 11 15 11 15 15 7 16 17 16 17 17 3 7 7 4 8 8 18 19 20 19 20 20 21 22 23 22 23 23 116.7055 116.666 113.3725 114.3178 103.3693 113.3317 110.4035 111.3929 110.3128 108.0049 104.2846 109.5109 108.7287 111.7977 112.7273 109.6018 104.6477 110.2315 109.6876 113.1077 112.7063 106.4819 122.5394 109.1991 128.2504 123.581 108.4825 127.9083 109.6284 109.4937 102.3608 110.8606 112.1129 112.0353 108.7595 102.3583 110.2598 111.8996 111.0321 112.1591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 8 6 6 6 5 5 5 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 9 9 14 14 5 5 7 7 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 12 12 12 11 11 13 13 13 6 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 7 18 19 20 4 8 21 22 23 9 7 11 15 7 16 17 5 11 15 5 11 15 5 11 15 6 16 17 6 16 17 6 16 17 1 3 1 3 1 3 2 4 2 4 2 4 -0.3747 178.5049 60.0079 -61.8156 179.171 -3.9695 177.8303 -71.7805 169.6863 50.1836 0.7056 -0.1444 -119.9288 120.3388 -0.9522 -122.8662 120.1968 -0.4218 117.8078 -118.1885 120.2968 -121.4736 2.5301 -118.398 -0.1684 123.8353 0.7591 120.768 -118.3734 -121.2678 -1.2589 119.5998 118.7985 -121.1926 -0.3339 39.2174 -141.9853 155.2846 -25.9181 -83.4264 95.3709 -91.3755 90.5248 153.5602 -24.5394 27.8198 -150.2799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4521 LenP2D= 15549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00123 0.00149 0.00171 0.00444 0.01262 0.02139 0.02221 0.03550 0.03884 0.04485 0.04590 0.05040 0.05224 0.05600 0.06011 0.06337 0.08269 0.10112 0.10164 0.10380 0.10517 0.10612 0.11059 0.12243 0.14853 0.15953 0.15981 0.16061 0.16127 0.16186 0.16611 0.17602 0.20263 0.23432 0.24070 0.24746 0.25274 0.25931 0.27578 0.28252 0.29371 0.29936 0.31159 0.31376 0.32313 0.32738 0.33262 0.34123 0.34178 0.34276 0.34283 0.34292 0.34834 0.35391 0.37661 0.38036 0.42862 0.47852 0.53894 0.68310 0.93977 0.95820 RFO step: Lambda=-1.32314665D-08. 1 2 0.00076662 0.00000038 0.00000033 0.00000008 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 2.63094 2.80760 2.61957 2.80718 2.37006 2.36709 2.40538 2.96681 2.85803 2.92890 2.96048 2.86649 2.08092 2.87402 2.08627 2.08924 2.08293 2.08371 2.08384 2.07568 2.08336 2.07540 2.08389 2.01902 2.02093 1.93647 1.98258 1.79962 1.94866 1.92149 1.94170 1.93278 1.91716 1.83830 1.88495 1.83198 1.98683 1.98753 1.92258 1.84937 1.86102 1.89045 1.97580 1.98433 1.89658 2.15487 1.93760 2.19061 2.16714 1.92375 2.19192 1.92140 1.92294 1.82722 1.90636 1.94199 1.94298 1.91905 1.82701 1.92172 1.94167 1.90955 1.94362 0.00197 3.12897 1.06155 -1.04204 -3.13282 -0.05119 3.06231 -1.04312 -3.13025 1.06215 -0.00031 -0.11337 -2.24235 1.98993 0.11299 -1.99663 2.24822 0.16786 2.22951 -1.82992 2.25401 -1.96753 0.25624 -1.89491 0.16673 2.39050 -0.16991 1.86368 -2.24414 -2.26086 -0.22727 1.94809 1.88495 -2.36465 -0.18928 2.30069 -0.85585 -1.98242 1.14423 0.16395 -2.99259 -1.50996 1.60304 2.73857 -0.43161 0.48163 -2.68856 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00005 0.00005 -0.00002 0.00006 -0.00005 0.00021 0.00003 0.00004 -0.00007 0.00004 0.00001 -0.00013 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00003 -0.00008 -0.00001 0.00000 0.00000 -0.00008 0.00016 0.00001 -0.00005 -0.00003 -0.00002 0.00005 0.00004 0.00002 0.00000 -0.00003 -0.00006 0.00010 -0.00003 -0.00007 0.00002 -0.00001 0.00004 -0.00004 0.00006 0.00000 -0.00002 -0.00006 0.00007 0.00000 0.00000 0.00005 0.00003 0.00144 0.00142 0.00134 0.00002 0.00005 0.00074 0.00066 0.00070 0.00004 -0.00013 -0.00009 -0.00026 0.00007 0.00012 0.00012 0.00017 0.00011 0.00026 0.00017 0.00011 0.00026 0.00017 0.00011 0.00026 -0.00015 -0.00023 -0.00015 -0.00012 -0.00019 -0.00011 -0.00015 -0.00022 -0.00014 -0.00054 -0.00056 -0.00052 -0.00054 -0.00051 -0.00054 -0.00024 -0.00021 -0.00014 -0.00012 -0.00017 -0.00014 0.00005 -0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00005 0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00005 -0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00002 -0.00006 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00005 0.00009 0.00074 0.00074 0.00072 -0.00003 -0.00002 0.00028 0.00029 0.00032 0.00000 0.00003 -0.00001 0.00006 -0.00004 -0.00011 -0.00008 -0.00005 -0.00003 -0.00002 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 0.00006 0.00013 0.00009 0.00006 0.00013 0.00009 0.00006 0.00013 0.00009 -0.00058 -0.00054 -0.00060 -0.00056 -0.00060 -0.00056 0.00038 0.00040 0.00034 0.00036 0.00030 0.00031 -0.00001 0.00005 0.00006 0.00001 -0.00002 0.00004 -0.00006 0.00018 0.00005 0.00006 -0.00005 -0.00002 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00003 0.00004 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00005 -0.00002 -0.00006 0.00003 -0.00005 0.00012 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00000 0.00002 0.00004 -0.00006 -0.00004 0.00003 0.00001 -0.00007 0.00004 0.00000 0.00003 -0.00006 0.00006 0.00002 -0.00002 -0.00005 0.00007 0.00002 -0.00003 0.00011 0.00012 0.00218 0.00216 0.00207 -0.00001 0.00003 0.00102 0.00094 0.00102 0.00004 -0.00010 -0.00010 -0.00021 0.00004 0.00001 0.00004 0.00011 0.00008 0.00024 0.00010 0.00007 0.00023 0.00012 0.00008 0.00024 -0.00010 -0.00010 -0.00006 -0.00006 -0.00006 -0.00002 -0.00009 -0.00009 -0.00005 -0.00112 -0.00110 -0.00112 -0.00110 -0.00112 -0.00110 0.00015 0.00019 0.00020 0.00024 0.00013 0.00017 2.63093 2.80765 2.61963 2.80719 2.37005 2.36713 2.40532 2.96699 2.85809 2.92895 2.96044 2.86647 2.08091 2.87388 2.08626 2.08924 2.08293 2.08371 2.08382 2.07568 2.08335 2.07540 2.08390 2.01903 2.02087 1.93644 1.98262 1.79964 1.94861 1.92149 1.94169 1.93276 1.91719 1.83825 1.88493 1.83192 1.98686 1.98748 1.92271 1.84936 1.86101 1.89041 1.97582 1.98436 1.89657 2.15489 1.93764 2.19055 2.16710 1.92378 2.19193 1.92133 1.92297 1.82722 1.90639 1.94192 1.94304 1.91907 1.82698 1.92167 1.94174 1.90957 1.94359 0.00207 3.12909 1.06373 -1.03987 -3.13075 -0.05120 3.06234 -1.04210 -3.12931 1.06317 -0.00026 -0.11347 -2.24246 1.98972 0.11303 -1.99661 2.24826 0.16797 2.22958 -1.82968 2.25412 -1.96746 0.25646 -1.89480 0.16682 2.39074 -0.17000 1.86358 -2.24420 -2.26092 -0.22733 1.94807 1.88486 -2.36474 -0.18934 2.29957 -0.85695 -1.98353 1.14312 0.16283 -2.99369 -1.50981 1.60323 2.73877 -0.43137 0.48176 -2.68838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.003026 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.816354e-08 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 2 3 4 5 5 6 7 7 7 7 8 8 9 9 12 12 12 13 13 13 10 12 11 13 10 11 6 8 9 8 9 10 14 11 15 16 17 18 19 20 21 22 23 1.3922 1.4857 1.3862 1.4855 1.2542 1.2526 1.2729 1.57 1.5124 1.5499 1.5666 1.5169 1.1012 1.5209 1.104 1.1056 1.1022 1.1026 1.1027 1.0984 1.1025 1.0983 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 11 6 5 8 8 8 9 9 10 5 5 5 7 7 11 6 6 6 7 7 16 1 1 3 2 2 4 1 1 1 18 18 19 2 2 2 21 21 22 1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 8 9 9 10 14 10 14 14 7 11 15 11 15 15 7 16 17 16 17 17 3 7 7 4 8 8 18 19 20 19 20 20 21 22 23 22 23 23 115.6811 115.7905 110.9517 113.5933 103.1105 111.6499 110.093 111.251 110.74 109.8451 105.3268 107.9997 104.9645 113.8369 113.877 110.156 105.9609 106.6285 108.3148 113.2049 113.694 108.6658 123.465 111.0166 125.5126 124.1679 110.2226 125.5878 110.0882 110.1761 104.6919 109.2264 111.2676 111.3247 109.9537 104.6799 110.1064 111.2496 109.4091 111.361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 10 10 10 13 13 11 11 11 8 6 6 6 5 5 5 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 9 9 14 14 5 5 7 7 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 12 12 12 11 11 13 13 13 6 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 7 18 19 20 4 8 21 22 23 9 7 11 15 7 16 17 5 11 15 5 11 15 5 11 15 6 16 17 6 16 17 6 16 17 1 3 1 3 1 3 2 4 2 4 2 0.1128 179.277 60.8224 -59.7042 -179.4971 -2.9327 175.4572 -59.7661 -179.3501 60.8566 -0.0175 -6.4955 -128.4775 114.0146 6.4738 -114.3982 128.8134 9.6174 127.7412 -104.8466 129.1453 -112.7309 14.6812 -108.5706 9.5532 136.9653 -9.7349 106.7811 -128.5796 -129.5379 -13.0219 111.6174 107.9995 -135.4844 -10.8452 131.8198 -49.0367 -113.5841 65.5594 9.3935 -171.463 -86.5144 91.8475 156.9087 -24.7294 27.5952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08589999999992 AuxInfo=1/0/N:12,13,9,7,8,10,11,6,5,3,4,1,2/CRV:6.3,7.3,8.2,9.2,10.1,11.1/rA:23OOO1O1N2N2CCCC3C3CCHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s1s3s7;s2s4s8;s1;s2;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.084590 0.000000 2.264589 5.718849 0.000000 4.199260 2.269534 5.239725 0.000000 4.022544 3.137634 4.373047 3.258466 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-0.00934 -0.27502 -0.41041 0.52803 -0.91602 -0.05362 -0.98751 0.05368 -0.36843 -0.29912 -0.03616 0.38469 -0.03112 1.85742 0.52370 -0.86488 0.58366 -0.42964 0.13658 -0.20834 -0.15057 0.03920 -0.07557 0.12109 -0.08426 0.03722 0.33087 0.14561 0.25640 0.01614 -0.02364 -0.05307 -0.15968 -0.00874 -0.01521 0.00089 0.00315 -0.00079 0.02030 0.04620 -0.00839 0.01763 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85933 0.94967 0.87360 1.15284 1.05562 1.23340 0.34861 0.21305 0.44211 1.13236 0.85929 0.95357 0.87265 1.10188 1.13326 1.20323 0.27659 0.31963 0.38332 1.13245 0.85921 0.97493 0.83159 1.13032 1.23940 1.04238 0.22506 0.39231 0.36533 1.13245 0.85921 0.97545 0.82952 1.17874 1.14603 1.08613 0.37943 0.39724 0.21812 1.16015 0.82982 0.92642 0.82065 0.96297 0.87562 0.97515 0.24252 -0.02729 0.23139 1.16008 0.82996 0.92370 0.78274 0.84550 1.11913 0.86459 0.11560 0.21068 0.12898 1.17424 0.81404 0.72091 0.62554 0.86220 0.87632 0.91980 0.05305 0.07454 0.18150 1.17438 0.81382 0.73953 0.66474 0.85399 0.87161 0.88514 0.10613 0.04852 0.20157 1.17437 0.81411 0.74210 0.66766 0.90391 0.85986 0.87691 0.19496 0.13008 0.17928 1.17455 0.81390 0.80665 0.21851 0.93151 0.80513 0.74077 0.06325 0.07394 0.16388 1.17454 0.81402 0.80856 0.18703 0.84837 0.79001 0.84513 0.06776 0.12323 0.07485 1.17434 0.81432 0.75441 0.66446 0.78410 0.89094 0.97273 0.08854 0.16294 0.19275 1.17433 0.81430 0.75388 0.66794 0.77845 0.89722 0.97473 0.09577 0.16910 0.18041 0.49613 0.19670 0.49451 0.19805 0.50029 0.21707 0.50617 0.23253 0.51312 0.24366 0.51322 0.24322 0.51438 0.24980 0.51349 0.24221 0.51429 0.24848 0.51209 0.24452 0.7264 4.1029 0.3215 4.1791 -71.8076 -72.3940 -79.0329 -1.7613 -1.7657 -5.5874 2.6039 2.0175 -4.6214 -1.7613 -1.7657 -5.5874 -43.9909 11.8107 -29.6166 6.5843 44.6994 -28.0214 16.0897 -8.0524 1.8810 6.2158 -1870.6384 -1080.4854 -293.3814 91.6048 -57.1912 41.8141 -25.6855 -29.7000 7.2758 -411.5226 -400.3362 -222.5719 0.3910 -21.1693 29.5423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:12,13,9,7,8,10,11,6,5,3,4,1,2/CRV:6.3,7.3,8.2,9.2,10.1,11.1/rA:23OOO1O1N2N2CCCC3C3CCHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s1s3s7;s2s4s8;s1;s2;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.273751 0.000000 2.331738 4.893931 0.000000 4.423232 2.332600 4.987135 0.000000 4.820959 3.140280 3.962279 3.293199 0.000000 4.734877 4.321023 3.983488 3.976314 1.272872 0.000000 2.398757 3.740664 2.466598 2.948997 2.480596 2.458604 0.000000 3.599822 2.385821 3.020921 2.469686 1.569966 2.348223 1.549905 0.000000 3.466474 4.758748 3.139260 3.976320 2.334222 1.512407 1.566620 2.440910 0.000000 1.392235 4.505280 1.254182 4.069469 3.653597 3.625317 1.516883 2.537298 2.545170 0.000000 4.273990 1.386219 4.252685 1.252611 2.500695 3.445328 2.573029 1.520864 3.634773 3.586058 0.000000 1.485720 6.370336 2.743339 5.774754 6.080406 5.996428 3.774426 4.838678 4.720832 2.436899 5.544317 0.000000 6.354717 1.485495 6.273985 2.753203 4.408354 5.562764 4.982069 3.765083 6.025046 5.785315 2.433137 7.439780 0.000000 2.412030 3.904808 3.326691 2.454210 3.138461 3.119127 1.101174 2.188026 2.211043 2.155833 2.575535 3.895625 4.901846 0.000000 3.795708 2.458283 2.638468 3.305807 2.139800 2.986562 2.237466 1.104006 3.109509 2.605463 2.165404 4.779813 3.934848 3.042337 0.000000 3.586152 5.498136 2.817069 4.971097 2.995181 2.113447 2.245328 3.120455 1.105577 2.597090 4.495903 4.579250 6.856948 3.050901 3.475387 0.000000 3.836398 5.449492 4.030427 4.234822 3.097459 2.133074 2.248792 3.282144 1.102241 3.258694 4.202212 5.127106 6.575052 2.407326 4.100045 1.793673 0.000000 2.132734 6.128149 2.736160 5.895555 6.233247 6.346100 4.132731 4.888286 5.239351 2.733086 5.521420 1.102650 7.170830 4.358945 4.613688 5.106790 5.807853 0.000000 2.133894 7.028152 2.720915 6.503639 6.308985 6.060097 4.121635 5.256044 4.745166 2.726403 6.186979 1.102721 8.209160 4.418304 5.147434 4.355760 5.150321 1.797954 0.000000 2.059522 7.002172 3.806823 6.147881 6.872231 6.760009 4.456768 5.598229 5.419010 3.312858 6.117935 1.098403 7.935172 4.327466 5.659214 5.372549 5.650879 1.816853 1.817531 0.000000 6.863396 2.130705 6.874214 2.749109 4.431591 5.515876 5.261804 4.092167 6.113159 6.287341 2.721144 8.071379 1.102469 5.089047 4.479432 7.035610 6.530222 7.923600 8.813429 8.534578 0.000000 7.113405 2.059060 6.780690 3.815266 4.996819 6.225932 5.780187 4.441251 6.794840 6.463319 3.307686 8.093402 1.098252 5.831299 4.378055 7.542599 7.438331 7.704955 8.838149 8.646664 1.816385 0.000000 6.130782 2.132840 6.390170 2.730806 5.058780 6.122259 5.122916 4.148789 6.342557 5.796146 2.731455 7.146110 1.102749 4.867928 4.355409 7.189472 6.824764 6.861746 8.018134 7.513230 1.799863 1.817823 0.000000 1.0996839 0.5094660 0.4073270 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4472 LenP2D= 15302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.96D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.014052610844 -682.071445956419 -0.057393345575 -682.136243223903 -0.064797267484 -681.756665089333 0.379578134570 -682.214858789146 -0.458193699813 -682.235920570469 -0.021061781322 -682.247380512152 -0.011459941683 -682.247683161228 -0.000302649076 -682.247695294888 -0.000012133660 -682.247702346815 -0.000007051927 -682.247817257822 -0.000114911007 -682.247817162521 0.000000095300 -682.247817399810 -0.000000237288 -682.247817429538 -0.000000029728 -682.247817446985 -0.000000017447 -682.247817447503 -0.000000000518 -682.247817447610 -0.000000000107 -682.247817447601 0.000000000009 -682.247817447613 -0.000000000013 -682.247817448 19 6.800803724528e+02 -3.248149285715e+03 1.060679147108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85787011e-01 1.61419271e+00 1.26502628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015029137 0.009338996 -0.002127401 0.005142622 0.001171438 -0.016592692 0.060132752 -0.034922567 0.009738372 -0.018619251 -0.011212030 0.065919698 -0.038754329 0.040444556 -0.038194864 0.024439551 -0.062117802 0.020421154 -0.001563621 -0.002245720 0.009887690 0.017418540 0.014151888 0.008360282 0.009438134 0.000996844 0.013066177 -0.051748722 0.022543644 -0.004085371 0.024536568 0.005737250 -0.056315550 -0.001251802 0.007476025 -0.002175561 -0.002505657 0.005161041 -0.005827850 0.002099260 -0.001757317 -0.010746124 -0.009105325 -0.008687080 0.009467520 -0.005400152 0.002209461 -0.000979717 -0.001817922 -0.000225768 -0.005387019 0.005544208 -0.000159826 -0.003076742 0.005681921 0.001785152 0.002406422 0.005415170 0.004090621 -0.001514873 -0.006367715 -0.000216600 0.001996917 -0.005847203 0.003604750 0.001196367 -0.001837891 0.002833046 0.004563165 0.065919698 0.020362626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.264246296575 -682.264274157787 -0.000027861212 -682.264273403946 0.000000753841 -682.264274309005 -0.000000905060 -682.264274311796 -0.000000002790 -682.264274314716 -0.000000002920 -682.264274314951 -0.000000000235 -682.264274314984 -0.000000000033 -682.264274314979 0.000000000004 -682.264274315 9 6.793162619354e+02 -3.211134453359e+03 1.042722219477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824971 -18.823470 -18.777524 -18.776429 -14.071459 -14.069216 -10.045309 -10.044877 -9.962459 -9.962404 -9.959880 -9.952621 -9.946361 -1.025922 -1.024581 -0.981247 -0.947243 -0.946701 -0.764378 -0.729495 -0.682439 -0.667355 -0.605311 -0.548929 -0.526020 -0.510670 -0.497904 -0.471232 -0.445458 -0.440525 -0.431774 -0.424712 -0.418538 -0.416472 -0.390838 -0.385053 -0.378142 -0.372940 -0.357612 -0.340993 -0.323799 -0.318719 -0.308779 -0.294567 -0.273907 -0.272111 -0.249020 -0.242549 -0.216806 -0.103924 -0.068322 -0.062601 0.026587 0.033105 0.056846 0.076864 0.085141 0.090790 0.103840 0.120583 0.129136 0.141429 0.148034 0.152896 0.161161 0.165425 0.166719 0.180208 0.186206 0.190567 0.209181 0.215718 0.220158 0.235187 0.241935 0.256660 0.262872 0.267270 0.287000 0.300021 0.307427 0.314046 0.318688 0.333977 0.346576 0.379811 0.381330 0.399444 0.416143 0.429228 0.440937 0.455668 0.471658 0.486880 0.490638 0.502296 0.519968 0.538486 0.557258 0.568483 0.620151 0.637883 0.663473 0.676938 0.692323 0.710245 0.730022 0.752574 0.771050 0.803713 0.817479 0.828899 0.837051 0.843758 0.856652 0.894286 0.951932 0.973639 0.996533 1.014691 1.032993 1.036719 1.044745 1.073140 1.080499 1.083336 1.109040 1.139841 1.184396 1.230441 1.343583 1.432654 1.465007 1.631996 1.656884 1.712912 1.730698 22.338029 22.404769 22.490867 22.497058 22.554191 22.606905 22.647001 31.295115 31.509997 41.481618 41.489374 41.527903 41.539928 29.115906 29.115709 29.117068 29.117046 22.047105 22.046788 15.956907 15.957088 15.958410 15.954631 15.958353 15.955746 15.955496 2.474165 2.497541 2.094632 2.824258 2.821493 1.620928 1.681605 1.693580 1.689897 1.668963 1.861671 1.743478 1.745101 1.320590 1.445137 1.436589 1.379878 1.729758 1.669777 1.842245 1.495236 1.512379 1.527392 1.504041 1.538157 1.628949 1.657369 1.946974 2.146862 1.873886 1.794525 2.307903 2.311955 2.353981 2.470224 2.090759 2.146977 2.380297 2.327639 2.059804 2.016741 1.696093 1.517127 1.474244 1.186967 1.470243 1.371445 1.942711 1.724910 1.603473 1.958841 1.185314 1.331341 1.287996 1.711035 1.387928 2.002024 1.683828 1.452488 1.235972 1.590238 1.347618 1.629882 1.819393 1.869211 1.985049 2.201420 2.322235 2.105288 2.137308 1.867841 2.204083 1.722525 2.112228 2.031630 2.086380 2.596517 1.758908 2.234981 2.061462 2.375081 3.207438 2.234145 2.035136 2.131194 1.961281 1.923698 2.251713 2.098237 2.316893 2.398709 2.628654 2.479513 2.512915 2.661277 2.536941 2.601328 2.740890 2.887450 2.835516 2.866850 2.670783 2.756606 2.958076 2.892815 2.930362 2.659160 2.518963 2.538227 2.535846 2.729407 2.720493 2.853468 2.848552 2.883000 3.168014 3.198866 3.230337 3.739023 3.245296 5.056873 5.043356 5.385794 5.406043 57.412517 57.401117 57.391385 57.390627 57.402922 57.402126 57.380135 80.099936 80.043852 105.849980 105.849102 105.840689 105.840545 6.793162619354D+02 PT5624.400S 2018-03-28T18:58:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C H H H H H H H H H H -0.260567 -0.235776 -0.192992 -0.202324 0.002592 0.019035 -0.302141 -0.359426 -0.543237 0.207906 0.266514 -0.499518 -0.506128 0.307174 0.307443 0.282633 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85924 0.95592 0.88838 1.08040 1.13754 1.19048 0.27847 0.33681 0.39602 1.13242 0.85924 0.95584 0.88921 1.06276 1.17437 1.17392 0.25012 0.37942 0.36895 1.13254 0.85914 0.97736 0.85168 1.19180 1.13256 1.05044 0.39658 0.40797 0.23541 1.13255 0.85914 0.97865 0.85243 1.20251 1.10480 1.06504 0.41793 0.38622 0.23145 1.16036 0.82967 0.94008 0.84958 1.02534 0.86250 0.85032 0.23902 0.05358 0.19204 1.16020 0.82989 0.93109 0.79673 0.86138 1.12159 0.79926 0.06979 0.26191 0.15234 1.17425 0.81405 0.72481 0.63431 0.85061 0.87959 0.92866 0.05252 0.08218 0.14015 1.17441 0.81382 0.73994 0.67586 0.83922 0.81309 0.94585 0.09762 0.06680 0.21348 1.17442 0.81405 0.74793 0.66726 0.85983 0.81950 0.94566 0.14055 0.11941 0.23836 1.17465 0.81394 0.80662 0.25461 0.84422 0.76408 0.82613 0.08182 0.13668 0.07097 1.17463 0.81403 0.80751 0.22331 0.82554 0.78885 0.82723 0.06864 0.13265 0.05547 1.17437 0.81432 0.75213 0.67535 0.76306 0.91034 0.95602 0.10220 0.17282 0.18205 1.17437 0.81432 0.75248 0.67602 0.77224 0.88459 0.97290 0.10760 0.15576 0.19119 0.50637 0.17530 0.50288 0.17772 0.50548 0.21996 0.50881 0.22460 0.50949 0.24496 0.50949 0.24655 0.51254 0.24841 0.50924 0.24290 0.51246 0.24741 0.50951 0.24717 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 O O O O N N C C C C C C C H H H H H H H H H H -0.255681 -0.246255 -0.235478 -0.230722 -0.002509 0.015804 -0.281118 -0.380094 -0.526978 0.226261 0.282140 -0.502665 -0.501467 0.318335 0.319394 0.274565 0.266589 0.245550 0.243958 0.239055 0.247858 0.240133 0.243327 0.00000 6.74410461e-01 1.24960955e+00 3.25332192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7142 3.1762 0.8269 3.7028 -60.1908 -75.0581 -82.2801 -5.2643 6.9576 -5.7089 12.3188 -2.5484 -9.7704 -5.2643 6.9576 -5.7089 9.4376 5.7739 -22.5814 21.2898 41.8015 -4.0872 6.6289 -20.1725 -7.4234 7.6833 -1845.1240 -1030.1983 -331.6566 -0.7899 2.9295 -14.7081 5.9167 -38.3818 -3.9106 -430.5901 -468.8227 -212.9563 -17.9281 -5.1132 12.5621 0 -682.2642743 5.596E-9 1.56E-5 9.1587626,-1.8947081,-7.2640545,-3.9138656,5.1727685,-4.2444075 C01 [X(C7H10N2O4)] 0.6744105 1.2496095 0.3253322 @ 0.000001089 0.000012373 0.000008301 -0.000017028 0.000018891 -0.000023039 -0.000006695 -0.000012719 -0.000003827 -0.000000656 0.000012721 0.000016412 0.000008510 -0.000044751 0.000014813 -0.000041634 0.000033976 -0.000032096 0.000021320 0.000011438 0.000001110 -0.000018780 0.000046778 -0.000010734 0.000024665 0.000013431 0.000007056 -0.000015968 -0.000012519 0.000017027 0.000026322 -0.000048833 0.000001841 0.000008563 -0.000004464 0.000000467 -0.000003183 -0.000011395 0.000002602 0.000001388 -0.000011090 -0.000000208 0.000005533 -0.000004841 0.000000446 -0.000002576 -0.000006477 -0.000000881 0.000000228 -0.000003821 -0.000002044 0.000000503 0.000002174 0.000004253 -0.000003908 -0.000002065 0.000000520 0.000001394 -0.000002264 0.000003275 0.000003822 0.000002393 -0.000000641 0.000002857 0.000006005 -0.000002369 0.000004235 0.000005061 -0.000002283 176.08589999999992 AuxInfo=1/0/N:12,13,9,7,8,10,11,6,5,3,4,1,2/CRV:6.3,7.3,8.2,9.2,10.1,11.1/rA:23OOO1O1N2N2CCCC3C3CCHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s1s3s7;s2s4s8;s1;s2;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000285638 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:12,13,9,7,8,10,11,6,5,3,4,1,2/CRV:6.3,7.3,8.2,9.2,10.1,11.1/rA:23OOO1O1N2N2CCCC3C3CCHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s1s3s7;s2s4s8;s1;s2;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15675.inp" -scrdir="/scratch/" chk=000285638-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 000285638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000096 0.000028 0.108288 0.035906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.171429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.8317337868 150 352 150 49 49 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 23 23 23 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 0 176.08589999999992 AuxInfo=1/0/N:12,13,9,7,8,10,11,6,5,3,4,1,2/CRV:6.3,7.3,8.2,9.2,10.1,11.1/rA:23OOO1O1N2N2CCCC3C3CCHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s1s3s7;s2s4s8;s1;s2;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.273751 0.000000 2.331738 4.893931 0.000000 4.423232 2.332600 4.987135 0.000000 4.820959 3.140280 3.962279 3.293200 0.000000 4.734877 4.321022 3.983487 3.976314 1.272871 0.000000 2.398757 3.740664 2.466597 2.948997 2.480596 2.458604 0.000000 3.599822 2.385820 3.020922 2.469686 1.569966 2.348223 1.549905 0.000000 3.466474 4.758747 3.139260 3.976320 2.334222 1.512407 1.566620 2.440910 0.000000 1.392235 4.505280 1.254182 4.069470 3.653597 3.625317 1.516883 2.537299 2.545169 0.000000 4.273990 1.386218 4.252684 1.252611 2.500696 3.445328 2.573029 1.520863 3.634773 3.586059 0.000000 1.485721 6.370336 2.743340 5.774754 6.080406 5.996428 3.774426 4.838679 4.720832 2.436899 5.544317 0.000000 6.354717 1.485494 6.273984 2.753201 4.408354 5.562764 4.982069 3.765083 6.025046 5.785315 2.433136 7.439780 0.000000 2.412029 3.904808 3.326690 2.454210 3.138461 3.119127 1.101174 2.188025 2.211043 2.155833 2.575535 3.895624 4.901845 0.000000 3.795708 2.458283 2.638468 3.305807 2.139800 2.986562 2.237466 1.104006 3.109508 2.605464 2.165403 4.779813 3.934847 3.042337 0.000000 3.586152 5.498136 2.817068 4.971098 2.995181 2.113447 2.245328 3.120456 1.105577 2.597090 4.495904 4.579250 6.856947 3.050901 3.475387 0.000000 3.836398 5.449492 4.030426 4.234823 3.097459 2.133073 2.248792 3.282144 1.102241 3.258694 4.202213 5.127107 6.575051 2.407327 4.100045 1.793673 0.000000 2.132734 6.128148 2.736160 5.895555 6.233247 6.346099 4.132730 4.888286 5.239350 2.733086 5.521420 1.102650 7.170829 4.358944 4.613687 5.106789 5.807852 0.000000 2.133895 7.028152 2.720915 6.503640 6.308985 6.060097 4.121635 5.256044 4.745165 2.726403 6.186979 1.102721 8.209160 4.418304 5.147435 4.355760 5.150321 1.797953 0.000000 2.059522 7.002171 3.806823 6.147881 6.872230 6.760008 4.456768 5.598229 5.419009 3.312858 6.117934 1.098402 7.935171 4.327466 5.659214 5.372549 5.650879 1.816853 1.817531 0.000000 6.863395 2.130705 6.874214 2.749108 4.431591 5.515876 5.261804 4.092166 6.113159 6.287341 2.721144 8.071379 1.102469 5.089046 4.479432 7.035610 6.530222 7.923600 8.813429 8.534577 0.000000 7.113404 2.059060 6.780690 3.815265 4.996819 6.225931 5.780187 4.441250 6.794840 6.463320 3.307685 8.093403 1.098253 5.831298 4.378054 7.542599 7.438331 7.704955 8.838149 8.646663 1.816385 0.000000 6.130781 2.132840 6.390170 2.730806 5.058780 6.122259 5.122916 4.148789 6.342557 5.796146 2.731455 7.146110 1.102749 4.867928 4.355409 7.189473 6.824765 6.861745 8.018134 7.513230 1.799863 1.817823 0.000000 C7H10N2O4 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 0 176.08589999999992 AuxInfo=1/0/N:12,13,9,7,8,10,11,6,5,3,4,1,2/CRV:6.3,7.3,8.2,9.2,10.1,11.1/rA:23OOO1O1N2N2CCCC3C3CCHHHHHHHHHH/rB:;;;;s5;;s5s7;s6s7;s1s3s7;s2s4s8;s1;s2;s7;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0996840 0.5094660 0.4073270 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= 4851 NPrTT= 25056 LenC2= 4472 LenP2D= 15302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.96D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -682.020547906292 -681.978957970748 0.041589935545 -681.903302024374 0.075655946374 -681.959817165939 -0.056515141566 -682.233684865755 -0.273867699816 -682.244472936134 -0.010788070378 -682.263279643662 -0.018806707528 -682.264062713740 -0.000783070078 -682.264250280874 -0.000187567134 -682.264263095127 -0.000012814253 -682.264265223070 -0.000002127943 -682.264252377569 0.000012845501 -682.264251994708 0.000000382861 -682.264252514280 -0.000000519572 -682.264252541784 -0.000000027504 -682.264252561159 -0.000000019375 -682.264252562219 -0.000000001060 -682.264252562269 -0.000000000050 -682.264252562263 0.000000000006 -682.264252562257 0.000000000006 -682.264252562 20 6.793163887049e+02 -3.211134746982e+03 1.042722371928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 1.52D+02 6.88D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 1.21D+02 2.65D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 5.39D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 2.89D-04 2.04D-03. 49 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 3.33D-08 1.79D-05. 4 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 4.20D-12 1.94D-07. 1 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 9.28D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.845 -3.331 104.783 -6.844 0.142 83.767 177.070 -11.285 180.509 -18.233 -5.452 189.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.800S 2018-03-28T19:02:14.000+02:00 -18.82497 -18.82347 -18.77752 -18.77642 -14.07146 -14.06922 -10.04530 -10.04487 -9.96246 -9.96240 -9.95988 -9.95262 -9.94635 -1.02592 -1.02458 -0.98125 -0.94724 -0.94670 -0.76438 -0.72949 -0.68244 -0.66735 -0.60531 -0.54893 -0.52602 -0.51067 -0.49790 -0.47123 -0.44546 -0.44052 -0.43177 -0.42471 -0.41854 -0.41647 -0.39084 -0.38505 -0.37814 -0.37294 -0.35761 -0.34099 -0.32380 -0.31872 -0.30878 -0.29457 -0.27391 -0.27211 -0.24902 -0.24255 -0.21681 -0.10393 -0.06832 -0.06261 0.02659 0.03310 0.05685 0.07687 0.08514 0.09080 0.10383 0.12057 0.12914 0.14144 0.14804 0.15290 0.16115 0.16543 0.16672 0.18021 0.18619 0.19056 0.20919 0.21571 0.22015 0.23519 0.24194 0.25665 0.26287 0.26727 0.28699 0.30003 0.30744 0.31404 0.31869 0.33397 0.34657 0.37979 0.38134 0.39945 0.41615 0.42923 0.44094 0.45565 0.47166 0.48690 0.49064 0.50230 0.51997 0.53851 0.55724 0.56849 0.62014 0.63788 0.66347 0.67695 0.69232 0.71024 0.73002 0.75258 0.77105 0.80370 0.81746 0.82891 0.83708 0.84378 0.85667 0.89428 0.95192 0.97365 0.99654 1.01469 1.03299 1.03672 1.04474 1.07315 1.08050 1.08334 1.10903 1.13984 1.18440 1.23043 1.34358 1.43264 1.46501 1.63198 1.65687 1.71292 1.73070 22.33803 22.40477 22.49087 22.49706 22.55419 22.60691 22.64701 31.29511 31.51000 41.48162 41.48938 41.52791 41.53993 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 O O O O N N C C C C C C C H H H H H H H H H H -0.255678 -0.246236 -0.235508 -0.230710 -0.002499 0.015830 -0.280890 -0.380202 -0.527070 0.226213 0.282120 -0.502678 -0.501484 0.318297 0.319415 0.274580 0.266591 0.245561 0.243956 0.239058 0.247873 0.240132 0.243330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.255678 -0.246236 -0.235508 -0.230710 -0.002499 0.015830 0.037407 -0.060788 0.014100 0.226213 0.282120 0.225897 0.229851 0.00000 -6.42670503e-01 -1.26481696e+00 3.30471057e-01 1.19845148e+02 -3.33090159e+00 1.04783379e+02 -6.84372114e+00 1.42091466e-01 8.37667697e+01 -10.7414 -3.0362 0.0006 0.0007 0.0011 2.5115 12.3930 37.9018 43.5836 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 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