Gaussian 09 GINC-KIMIK2034 CBGUSER 000044160 EM64L-G09RevD.01 11-May-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 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,10,9,8,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1/rA:24O1NN2C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s4;s7;s8s9;s7;s2;s5;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9051.inp" -scrdir="/scratch/" chk=000044160.chk nprocshared=4 mem=7GB #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 000044160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 3 3 5 12 5 6 8 13 14 7 15 9 11 10 16 10 17 18 19 20 21 22 23 24 1.2368 1.3186 1.464 1.4679 1.4913 1.3948 1.3947 1.1 1.1004 1.3949 1.0874 1.395 1.4912 1.395 1.0868 1.3947 1.0867 1.0861 1.0954 1.0944 1.0953 1.0965 1.0974 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 5 5 6 2 2 2 4 4 13 4 4 7 6 6 9 4 4 10 7 7 10 8 8 9 7 7 7 19 19 20 2 2 2 22 22 23 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 12 12 2 6 8 8 4 13 14 13 14 14 7 15 15 9 11 11 10 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.2922 111.7438 109.6557 111.135 120.0158 119.9792 120.0049 112.3974 110.527 111.7849 106.8735 110.6004 104.2371 120.0 120.1587 119.8405 119.9948 120.0187 119.9865 120.0009 120.7957 119.2033 120.0011 120.7117 119.2871 119.9982 119.9948 120.0069 111.062 110.0745 111.2425 108.7533 106.9773 108.6294 110.641 111.3133 112.1981 105.9714 108.3227 108.1427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 12 3 3 3 12 12 12 3 3 3 5 5 5 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 15 15 6 6 11 11 6 6 6 9 9 9 4 4 16 16 7 7 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 3 3 5 5 5 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 1 1 4 13 14 4 13 14 22 23 24 22 23 24 2 13 14 2 13 14 7 15 7 15 10 16 10 16 9 11 9 11 10 17 10 17 19 20 21 19 20 21 9 18 9 18 8 18 8 18 144.7322 -90.0051 -81.3971 159.293 43.6699 152.2464 32.9365 -82.6866 172.7441 55.1901 -66.1558 -59.4664 -177.0203 61.6337 90.0115 -148.5675 -35.702 -89.9974 31.4237 144.2891 179.9977 0.3315 0.0066 -179.6596 -179.9885 0.1518 0.0027 -179.857 -0.0077 179.9898 179.6596 -0.3429 -0.0005 -179.8919 -179.998 0.1105 -32.896 87.6033 -151.9352 147.1015 -92.3992 28.0623 -0.0108 -179.9939 179.8511 -0.1319 0.0097 179.9928 179.9027 -0.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4387 LenP2D= 15231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.30D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00136 0.00311 0.00713 0.00898 0.01622 0.01662 0.02147 0.02156 0.02157 0.02158 0.02160 0.02163 0.02185 0.03615 0.05231 0.06526 0.07168 0.07296 0.07377 0.07607 0.10484 0.13692 0.15161 0.15892 0.15964 0.15998 0.16000 0.16003 0.16004 0.16010 0.16036 0.16075 0.20450 0.21997 0.22438 0.23458 0.23576 0.24150 0.25001 0.25327 0.30662 0.33127 0.33382 0.33651 0.33893 0.33907 0.34076 0.34181 0.34198 0.34273 0.34534 0.34836 0.35116 0.35168 0.35193 0.35265 0.37302 0.42296 0.42594 0.46374 0.46472 0.46550 0.47638 0.55442 0.79707 RFO step: Lambda=-8.58522471D-09. 1 2 0.00077001 0.00000058 0.00000056 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.42867 2.63067 2.78587 2.77855 2.88532 2.67810 2.67387 2.09281 2.09005 2.67670 2.07513 2.68371 2.87069 2.67120 2.07330 2.66800 2.07273 2.07072 2.08651 2.09261 2.08641 2.08637 2.08457 2.08954 2.00208 2.15443 2.12641 2.01148 2.09776 2.10336 2.08199 1.97861 1.90691 1.83587 1.91577 1.93793 1.88524 2.11954 2.07895 2.08470 2.06571 2.10871 2.10857 2.09428 2.09269 2.09622 2.10744 2.08408 2.09166 2.09740 2.09331 2.09245 1.94757 1.93613 1.94666 1.87073 1.88688 1.87236 1.92546 1.87316 1.92961 1.92076 1.90376 1.91099 3.13111 0.01388 -1.99546 2.14511 0.12504 1.12221 -1.02041 -3.04048 2.13157 0.03890 -2.04431 -0.98397 -3.07664 1.12333 0.97463 3.11233 -1.08762 -2.18056 -0.04286 2.04037 3.12557 -0.01757 -0.00259 3.13745 -3.12531 0.01853 0.00281 -3.13654 0.00329 -3.11688 -3.13675 0.02627 -0.00427 3.13577 3.11590 -0.02725 -0.56804 1.51661 -2.68046 2.59550 -1.60303 0.48308 -0.00383 -3.13821 3.13551 0.00113 0.00460 3.13899 -3.13543 -0.00104 -0.00002 -0.00005 0.00000 0.00003 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 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 0.00000 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 0.00000 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 0.00000 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 0.00009 -0.00018 0.00004 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00004 -0.00007 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00006 -0.00002 0.00005 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00011 -0.00005 0.00000 0.00012 0.00011 -0.00025 -0.00040 -0.00040 -0.00040 -0.00005 -0.00005 -0.00006 -0.00150 -0.00146 -0.00153 -0.00188 -0.00184 -0.00191 0.00022 0.00016 0.00025 0.00026 0.00020 0.00029 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00055 0.00056 0.00055 0.00057 0.00058 0.00056 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00008 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00008 -0.00012 -0.00011 -0.00013 -0.00005 -0.00004 -0.00005 0.00010 0.00012 0.00010 0.00002 0.00004 0.00002 0.00015 0.00013 0.00016 0.00015 0.00013 0.00015 0.00004 0.00000 0.00004 0.00001 -0.00005 0.00001 -0.00006 0.00000 -0.00002 -0.00006 0.00001 -0.00002 0.00002 -0.00002 0.00005 0.00001 0.00044 0.00045 0.00043 0.00041 0.00042 0.00040 0.00005 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00019 0.00004 0.00013 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00010 -0.00011 -0.00001 -0.00002 0.00002 0.00000 -0.00005 -0.00006 -0.00002 0.00005 0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00011 -0.00005 0.00001 0.00014 0.00010 -0.00032 -0.00052 -0.00051 -0.00053 -0.00010 -0.00009 -0.00011 -0.00140 -0.00134 -0.00144 -0.00186 -0.00180 -0.00189 0.00036 0.00029 0.00040 0.00040 0.00033 0.00044 0.00008 0.00003 0.00005 -0.00001 -0.00010 -0.00005 -0.00006 -0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00099 0.00101 0.00098 0.00098 0.00099 0.00096 0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 2.42871 2.63049 2.78591 2.77867 2.88530 2.67813 2.67386 2.09281 2.09005 2.67669 2.07513 2.68374 2.87069 2.67122 2.07330 2.66800 2.07273 2.07073 2.08651 2.09262 2.08641 2.08638 2.08455 2.08952 2.00210 2.15453 2.12630 2.01146 2.09774 2.10338 2.08199 1.97857 1.90685 1.83584 1.91582 1.93796 1.88529 2.11954 2.07895 2.08469 2.06570 2.10873 2.10855 2.09429 2.09268 2.09621 2.10745 2.08407 2.09166 2.09739 2.09331 2.09246 1.94759 1.93612 1.94666 1.87074 1.88688 1.87234 1.92549 1.87313 1.92949 1.92071 1.90378 1.91113 3.13122 0.01356 -1.99599 2.14460 0.12451 1.12210 -1.02049 -3.04058 2.13017 0.03756 -2.04574 -0.98583 -3.07845 1.12144 0.97499 3.11262 -1.08722 -2.18016 -0.04253 2.04082 3.12565 -0.01754 -0.00255 3.13745 -3.12541 0.01849 0.00275 -3.13654 0.00327 -3.11692 -3.13672 0.02628 -0.00426 3.13574 3.11593 -0.02726 -0.56705 1.51762 -2.67948 2.59648 -1.60204 0.48405 -0.00378 -3.13817 3.13551 0.00112 0.00458 3.13897 -3.13542 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.003792 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.824246e-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 R24 1 2 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 3 3 5 12 5 6 8 13 14 7 15 9 11 10 16 10 17 18 19 20 21 22 23 24 1.2852 1.3921 1.4742 1.4703 1.5268 1.4172 1.415 1.1075 1.106 1.4164 1.0981 1.4202 1.5191 1.4135 1.0971 1.4118 1.0968 1.0958 1.1041 1.1074 1.1041 1.1041 1.1031 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 1 5 5 6 2 2 2 4 4 13 4 4 7 6 6 9 4 4 10 7 7 10 8 8 9 7 7 7 19 19 20 2 2 2 22 22 23 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 12 12 2 6 8 8 4 13 14 13 14 14 7 15 15 9 11 11 10 16 16 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.7107 123.4395 121.8346 115.2492 120.1929 120.5134 119.2891 113.3661 109.2578 105.1874 109.7656 111.0352 108.0161 121.4406 119.1149 119.4445 118.3564 120.82 120.812 119.9935 119.9021 120.1043 120.7476 119.4089 119.8435 120.1721 119.9378 119.8888 111.5874 110.9319 111.5355 107.1848 108.1103 107.2784 110.3209 107.324 110.5584 110.0514 109.0777 109.4915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 12 3 3 3 12 12 12 3 3 3 5 5 5 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 15 15 6 6 11 11 6 6 6 9 9 9 4 4 16 16 7 7 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 3 3 5 5 5 5 5 5 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 1 1 4 13 14 4 13 14 22 23 24 22 23 24 2 13 14 2 13 14 7 15 7 15 10 16 10 16 9 11 9 11 10 17 10 17 19 20 21 19 20 21 9 18 9 18 8 18 8 179.3996 0.7952 -114.3316 122.9058 7.1643 64.2976 -58.4649 -174.2064 122.1301 2.229 -117.1302 -56.3776 -176.2788 64.3621 55.842 178.3234 -62.316 -124.9371 -2.4557 116.9048 179.0818 -1.007 -0.1485 179.7627 -179.067 1.0619 0.1608 -179.7102 0.1884 -178.5841 -179.7225 1.505 -0.2447 179.6661 178.5279 -1.5613 -32.5463 86.8954 -153.579 148.7114 -91.8468 27.6787 -0.2192 -179.8062 179.6516 0.0646 0.2635 179.8507 -179.6469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,9,8,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1/rA:24O1NN2C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s4;s7;s8s9;s7;s2;s5;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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0.25617 0.00417 0.12394 0.18043 -0.02784 0.40105 0.09856 -0.53970 -0.26341 -1.00210 0.28998 0.21433 -0.27829 0.36834 -0.13328 -0.14635 0.17154 0.20614 0.03493 -0.01901 0.22845 -0.07970 -0.10316 0.01365 0.01950 0.01094 0.00537 0.00085 -0.00073 0.00201 0.00000 0.00345 0.01021 0.00751 -0.00064 0.00010 -0.00061 -0.00088 0.00450 -0.00054 0.00014 0.00001 0.00030 -0.00021 -0.00001 0.00035 0.00005 -0.00151 -0.00522 -0.00062 0.00168 -0.00113 -0.00237 0.00159 -0.00030 -0.01250 0.01762 -0.02973 -0.04062 -0.01649 -0.04344 0.03985 0.07195 -0.03429 0.03677 -0.01330 0.11748 0.00545 -0.00706 0.00372 0.03568 -0.00850 0.01239 -0.01581 0.00853 0.01787 -0.02088 -0.15254 0.11471 0.07102 0.00707 -0.00361 -0.27526 0.82248 -0.65965 -0.23090 -0.00857 0.50786 0.32331 -0.47469 -0.00131 0.24522 1.03322 0.23418 0.87657 -0.75013 -0.24185 -0.86842 0.12015 0.47414 -0.43030 -0.52405 -0.09093 -0.01419 -0.30011 0.21183 -0.09657 -0.12654 -0.00604 -0.27406 -0.10348 -0.27316 0.04678 0.02104 -0.10124 -0.31463 -0.16968 0.00105 0.09699 0.08878 -0.11141 -0.03365 0.04096 0.15498 -0.00921 -0.07155 -0.07156 -0.08009 -0.15440 0.55925 0.03748 0.15630 0.46200 0.18704 -0.08123 -0.05656 0.11452 -0.08280 0.33528 0.21665 0.11020 -0.32211 -0.02549 -0.83065 -1.09175 0.18906 -0.77528 -0.29352 -0.15679 -0.80498 -0.13417 0.96044 0.21179 1.68353 -0.45030 -0.18010 0.48545 -0.61611 0.01657 -0.55213 0.13316 0.45928 -0.04720 -0.22050 -0.13208 0.12222 -0.24613 -0.02165 -0.13344 -0.11731 -0.06629 -0.02700 0.04126 -0.02499 -0.02401 -0.00234 0.04562 0.02165 -0.01578 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13269 0.85890 0.99304 0.90971 0.92872 1.36670 1.01595 0.32440 0.45254 0.20818 1.15937 0.83068 0.85923 0.66776 0.94998 0.91910 1.17893 0.14512 -0.03364 0.34447 1.16022 0.82977 0.94840 0.84962 0.77767 0.96762 1.02491 0.20048 0.10044 0.09670 1.17433 0.81391 0.75909 0.33418 0.88972 0.91252 0.81360 -0.14219 -0.15955 0.07000 1.17422 0.81407 0.73056 0.70624 0.85966 0.94806 0.87712 0.06531 0.24274 0.16970 1.17433 0.81392 0.75048 0.55833 0.91033 0.91501 0.81816 0.13137 0.23723 0.25230 1.17437 0.81398 0.76146 0.33949 0.90681 0.89601 0.79802 -0.14697 -0.11081 0.09720 1.17435 0.81401 0.75230 0.53887 0.91260 0.91408 0.80973 0.12420 0.18686 0.19975 1.17436 0.81403 0.75279 0.53874 0.92062 0.90173 0.81260 0.20942 0.08457 0.20783 1.17438 0.81410 0.75729 0.49663 0.90767 0.91470 0.80238 0.01972 0.11241 0.21890 1.17415 0.81429 0.72553 0.71806 0.92448 0.89964 0.93302 0.21706 0.17808 0.23276 1.17423 0.81433 0.73649 0.68720 0.81606 0.92392 0.96258 0.12774 0.21400 0.20658 0.51502 0.26815 0.51338 0.24058 0.51907 0.22247 0.52088 0.24477 0.52058 0.23803 0.52103 0.24904 0.51345 0.25500 0.51208 0.25200 0.51394 0.26096 0.51379 0.24084 0.51176 0.22881 0.51489 0.25573 -0.3953 2.7533 2.1916 3.5412 -61.7983 -69.8685 -73.8408 10.2172 7.1582 -3.3003 6.7042 -1.3659 -5.3383 10.2172 7.1582 -3.3003 9.9385 13.8742 0.1782 -10.6487 18.7294 1.0269 -4.2152 1.9874 -2.1421 2.0912 -2096.7487 -674.9495 -261.6858 17.6759 33.7840 -25.1679 -7.8830 -7.3283 5.1771 -509.5519 -432.3909 -161.5681 -19.1295 13.7107 -8.5264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,9,8,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1/rA:24O1NN2C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s4;s7;s8s9;s7;s2;s5;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261848 0.000000 1.285196 1.392091 0.000000 4.540424 2.507990 3.479826 0.000000 3.576883 1.474219 2.413933 1.526844 0.000000 4.588725 3.073561 3.672901 1.417191 2.552669 0.000000 5.871919 4.418527 5.048771 2.471620 3.865300 1.416447 0.000000 5.807494 3.635318 4.776394 1.414951 2.554837 2.443876 2.848365 0.000000 6.888903 5.128329 6.004870 2.830479 4.357220 2.435979 1.420160 2.448977 0.000000 6.864646 4.817306 5.896170 2.449465 3.852388 2.814923 2.461779 1.413540 1.411847 0.000000 6.448764 5.437701 5.793845 3.863409 5.103492 2.553203 1.519104 4.367267 2.556294 3.855720 0.000000 2.751349 1.470343 2.521049 3.187352 2.573309 3.748659 4.865318 3.982026 5.404633 5.037567 5.882824 0.000000 4.234753 2.115837 3.161043 2.168269 1.107468 3.460103 4.639284 2.626189 4.849903 4.037020 5.995310 2.850579 0.000000 3.640415 2.061766 2.358664 2.183298 1.106007 2.888354 4.222110 3.266803 4.856326 4.478757 5.310421 3.435398 1.790922 0.000000 3.889902 2.885799 3.072658 2.174553 2.743202 1.098109 2.177473 3.435154 3.433286 3.913010 2.756807 3.724937 3.811548 2.834048 0.000000 6.146088 3.888421 5.111197 2.180277 2.761352 3.439994 3.945500 1.097141 3.443093 2.181182 5.464401 4.143541 2.366595 3.501952 4.342365 0.000000 7.885139 6.193492 7.046831 3.927308 5.454060 3.431253 2.179377 3.441300 1.096841 2.176605 2.759225 6.393995 5.925615 5.932547 4.341590 4.346850 0.000000 7.846052 5.732094 6.880733 3.442029 4.731268 3.910692 3.451806 2.178266 2.176216 1.095780 4.731133 5.836716 4.721261 5.378913 5.008779 2.510699 2.503718 0.000000 5.841191 5.190136 5.364654 4.125601 5.145471 2.730620 2.181974 4.888101 3.423341 4.607474 1.104135 5.594919 6.130036 5.332922 2.533228 5.965854 3.741393 5.554569 0.000000 6.937785 5.987038 6.200321 4.341616 5.511301 3.063493 2.176211 4.861662 3.101571 4.359354 1.107364 6.635988 6.416696 5.512901 3.159189 5.937362 3.222563 5.198387 1.779849 0.000000 7.328922 6.280321 6.739226 4.626697 5.966398 3.434378 2.181283 4.888173 2.712194 4.106618 1.104078 6.540407 6.784324 6.281363 3.763713 5.965515 2.497441 4.805748 1.787730 1.780874 0.000000 3.536849 2.123292 3.251110 2.894762 2.851075 3.303857 4.183335 3.516070 4.621528 4.341948 5.198986 1.104062 3.205308 3.829290 3.474547 3.834178 5.538593 5.120101 4.975349 6.059260 5.728008 0.000000 2.250298 2.084397 2.568599 4.115606 3.456568 4.430834 5.529549 5.020800 6.220484 6.006594 6.343587 1.103109 3.827964 4.144377 4.177693 5.240422 7.170611 6.837968 5.874842 7.111560 6.996142 1.808577 0.000000 3.480723 2.127537 3.226888 3.669049 2.910015 4.520693 5.610170 4.178620 5.938584 5.325636 6.762175 1.105737 2.749727 3.814144 4.644339 4.047739 6.927988 5.977809 6.576361 7.507456 7.382923 1.799901 1.803742 0.000000 1.6363005 0.5259373 0.4404639 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= 142 142 142 143 143 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4385 LenP2D= 15235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.99D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.808422272658 -533.887607235490 -0.079184962832 -533.869671151239 0.017936084251 -533.680543086614 0.189128064625 -534.026865018780 -0.346321932167 -534.045128330601 -0.018263311820 -534.048793596868 -0.003665266267 -534.048844192009 -0.000050595140 -534.048861229268 -0.000017037259 -534.048863402587 -0.000002173319 -534.048779361877 0.000084040709 -534.048779611447 -0.000000249569 -534.048779571255 0.000000040192 -534.048779631766 -0.000000060511 -534.048779648324 -0.000000016558 -534.048779649157 -0.000000000833 -534.048779649236 -0.000000000080 -534.048779649239 -0.000000000003 -534.048779649248 -0.000000000009 -534.048779649 19 5.325288543345e+02 -2.592361548643e+03 8.519281530101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55511541e-01 1.08323996e+00 8.62259119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033218596 -0.033121164 -0.049696820 0.001321159 0.106976155 0.020206055 -0.036158636 -0.079943761 0.030091412 0.004954828 -0.003929395 0.004386938 -0.006786447 0.006305383 0.021001741 0.001589512 -0.001413409 0.002000912 -0.006355947 -0.011799343 -0.000451040 0.000556106 0.010215269 -0.004321340 -0.006416016 0.006588166 -0.005137794 -0.004078730 0.008736733 -0.004965275 -0.003183871 -0.008007717 -0.002080547 0.020988364 0.015874300 -0.020923839 0.008258939 0.002376211 -0.004347422 0.001664576 -0.008885691 0.004765959 0.003295612 -0.004872589 0.002329536 0.005236746 0.004784070 -0.000249721 -0.006161783 -0.002371015 -0.001956931 -0.002571203 0.005229767 -0.003318745 0.002332989 -0.005344231 0.002591872 -0.005231454 -0.003138238 0.006404216 -0.005768299 -0.000707711 -0.002317210 -0.003112075 0.002703424 -0.000192796 0.001319485 -0.003381799 -0.002777535 0.001087551 -0.002873414 0.008958372 0.106976155 0.019765689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.120601706699 -534.120644778886 -0.000043072187 -534.120640405999 0.000004372887 -534.120644801979 -0.000004395980 -534.120769578538 -0.000124776559 -534.120769661289 -0.000000082751 -534.120769712581 -0.000000051291 -534.120769755720 -0.000000043139 -534.120769781009 -0.000000025289 -534.120769782035 -0.000000001026 -534.120769782103 -0.000000000068 -534.120769782132 -0.000000000028 -534.120769782134 -0.000000000002 -534.120769782 13 5.315325227085e+02 -2.565211973713e+03 8.388928164750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.770766 -14.104850 -14.066343 -9.951652 -9.933370 -9.925367 -9.924407 -9.914635 -9.913620 -9.910832 -9.909261 -9.897411 -1.033643 -0.878182 -0.788217 -0.719681 -0.697029 -0.685173 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1.836337 2.077673 1.879258 1.851701 2.165443 2.226209 2.289459 2.463393 3.235629 2.262975 2.066490 2.188507 2.301330 2.509171 2.453469 2.575840 2.448104 2.642442 2.787363 2.916981 2.829342 2.778760 2.867599 3.020440 2.981162 2.781746 2.864286 2.677942 2.731403 2.624103 2.608965 2.719746 2.738306 2.675608 3.257319 2.635626 2.648029 2.952876 2.824740 3.610962 2.921456 4.894978 57.410429 57.397980 57.412552 57.406928 57.400490 57.392018 57.385412 57.397762 57.382642 80.094695 80.057516 105.848365 5.315325227085D+02 PT2493.800S 2017-05-11T11:55:37.000+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 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.190840 -0.020994 0.044184 0.534395 -0.587683 -0.561458 0.470439 -0.426755 -0.416691 -0.218170 -0.817079 -0.663106 0.216824 0.246045 0.258453 0.234351 0.241397 0.229928 0.231558 0.235921 0.225104 0.245364 0.259429 0.229384 0.00000 -9.92537 -9.92441 -9.91463 -9.91362 -9.91083 -9.90926 -9.89741 -1.03364 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22.51715 22.53860 22.54787 22.61393 22.62767 22.66134 22.69288 22.77831 31.29349 31.44061 41.49065 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 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 -18.77077 -14.10485 -14.06634 -9.95165 -9.93337 -9.92537 -9.92441 -9.91463 -9.91362 -9.91083 -9.90926 -9.89741 -1.03364 -0.87818 -0.78822 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13272 0.85894 0.98667 0.92827 0.97448 1.09812 1.22919 0.30049 0.36527 0.41431 1.15944 0.83084 0.85165 0.66480 1.04453 0.98774 0.97202 0.26825 0.15471 0.11511 1.16051 0.82962 0.96260 0.84229 0.84311 0.80534 1.03536 0.13855 0.11472 0.21683 1.17440 0.81402 0.75639 0.37695 0.86659 0.92457 0.79227 -0.07465 -0.27050 0.15299 1.17427 0.81415 0.73028 0.70522 0.83144 0.91345 0.91142 0.07478 0.20942 0.16157 1.17436 0.81394 0.74726 0.59269 0.89324 0.93034 0.79639 0.13639 0.21335 0.22302 1.17444 0.81404 0.76003 0.37891 0.88472 0.90538 0.77695 -0.12723 -0.14757 0.12622 1.17439 0.81407 0.75065 0.56077 0.89538 0.92514 0.79363 0.13634 0.16734 0.22600 1.17440 0.81407 0.75243 0.55835 0.90173 0.91015 0.79662 0.20561 0.04818 0.24050 1.17442 0.81414 0.75643 0.51427 0.88852 0.93285 0.78247 0.05099 0.08650 0.20606 1.17419 0.81433 0.72339 0.73270 0.92157 0.88541 0.92553 0.22617 0.17106 0.23254 1.17420 0.81447 0.73306 0.69743 0.95557 0.96161 0.78859 0.19467 0.20532 0.10153 0.51223 0.26802 0.50567 0.23713 0.51369 0.23383 0.51589 0.25183 0.51581 0.24952 0.51599 0.25680 0.50954 0.25995 0.50647 0.25472 0.51005 0.26576 0.50677 0.23905 0.50034 0.22896 0.50795 0.25587 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.288458 -0.049089 0.051072 0.486955 -0.525996 -0.520994 0.454107 -0.443726 -0.402045 -0.206654 -0.806869 -0.626464 0.219749 0.257204 0.252482 0.232287 0.234668 0.227207 0.230506 0.238810 0.224193 0.254175 0.270700 0.236179 0.00000 -1.15852474e+00 1.23113324e+00 -6.03678764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9447 3.1292 -1.5344 4.5626 -78.0186 -70.4099 -73.6521 13.2545 -3.2213 3.6159 -3.9917 3.6170 0.3748 13.2545 -3.2213 3.6159 -89.1990 13.4520 -67.2211 -33.0880 38.2828 -54.0038 -9.8151 0.5898 -27.3073 15.9744 -2383.2002 -766.6563 -361.6117 260.3854 -224.5399 140.3854 26.9383 -190.2970 26.2071 -560.1930 -452.9252 -204.4517 34.5424 -73.6532 57.1956 0 -534.1207698 2.735E-9 1.293E-5 -2.96775,2.6891247,0.2786252,9.8543896,-2.3949419,2.6883002 C01 [X(C9H12N2O1)] -1.1585247 1.2311332 -0.6036788 @ -0.000016393 0.000004775 -0.000000185 0.000013516 -0.000070491 0.000043606 -0.000010737 0.000024818 -0.000015146 0.000005797 0.000008599 -0.000002127 -0.000005554 0.000003892 0.000003838 -0.000004424 -0.000003711 -0.000004261 0.000006014 -0.000005971 0.000004101 0.000004947 -0.000002666 0.000006942 -0.000002793 0.000015765 0.000005221 -0.000000903 0.000002695 -0.000002964 -0.000001134 0.000007606 -0.000004653 0.000013091 0.000011645 -0.000042560 0.000009084 -0.000006624 -0.000001041 0.000000726 -0.000008138 0.000000072 -0.000003025 -0.000001518 -0.000001916 0.000006648 0.000001408 0.000002775 0.000000166 0.000007767 -0.000000430 0.000005767 0.000006768 0.000002373 -0.000005800 0.000002366 0.000000686 -0.000008883 0.000007427 -0.000002711 -0.000003049 0.000007005 -0.000004890 -0.000000394 -0.000003900 0.000004962 -0.000005098 -0.000002799 0.000002798 0.000002435 -0.000006719 0.000005509 152.10909999999996 AuxInfo=1/0/N:11,12,10,9,8,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1/rA:24O1NN2C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s4;s7;s8s9;s7;s2;s5;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000044160 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,10,9,8,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1/rA:24O1NN2C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s4;s7;s8s9;s7;s2;s5;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10031.inp" -scrdir="/scratch/" chk=000044160-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 000044160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000069 0.000025 0.151526 0.035318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.889997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.6658490075 144 336 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,9,8,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1/rA:24O1NN2C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s4;s7;s8s9;s7;s2;s5;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261848 0.000000 1.285195 1.392092 0.000000 4.540424 2.507990 3.479826 0.000000 3.576883 1.474219 2.413934 1.526844 0.000000 4.588726 3.073561 3.672901 1.417191 2.552669 0.000000 5.871919 4.418527 5.048771 2.471620 3.865300 1.416447 0.000000 5.807494 3.635318 4.776395 1.414951 2.554838 2.443876 2.848365 0.000000 6.888903 5.128329 6.004871 2.830479 4.357220 2.435979 1.420160 2.448977 0.000000 6.864646 4.817305 5.896171 2.449466 3.852388 2.814923 2.461780 1.413540 1.411848 0.000000 6.448765 5.437701 5.793846 3.863410 5.103492 2.553203 1.519104 4.367267 2.556294 3.855721 0.000000 2.751349 1.470343 2.521049 3.187352 2.573310 3.748659 4.865318 3.982026 5.404633 5.037567 5.882824 0.000000 4.234752 2.115837 3.161043 2.168269 1.107468 3.460103 4.639284 2.626189 4.849903 4.037020 5.995310 2.850579 0.000000 3.640415 2.061766 2.358664 2.183298 1.106007 2.888354 4.222110 3.266803 4.856326 4.478757 5.310421 3.435398 1.790922 0.000000 3.889903 2.885798 3.072659 2.174553 2.743201 1.098110 2.177472 3.435154 3.433286 3.913010 2.756808 3.724937 3.811548 2.834048 0.000000 6.146088 3.888421 5.111197 2.180277 2.761352 3.439994 3.945500 1.097141 3.443094 2.181182 5.464401 4.143541 2.366595 3.501952 4.342364 0.000000 7.885140 6.193492 7.046832 3.927309 5.454060 3.431253 2.179378 3.441301 1.096841 2.176606 2.759224 6.393996 5.925616 5.932547 4.341590 4.346850 0.000000 7.846052 5.732094 6.880733 3.442029 4.731268 3.910692 3.451806 2.178266 2.176215 1.095779 4.731132 5.836716 4.721261 5.378912 5.008779 2.510699 2.503718 0.000000 5.841192 5.190136 5.364654 4.125601 5.145472 2.730621 2.181974 4.888101 3.423341 4.607474 1.104135 5.594920 6.130036 5.332923 2.533229 5.965854 3.741393 5.554569 0.000000 6.937785 5.987038 6.200322 4.341616 5.511301 3.063493 2.176211 4.861662 3.101571 4.359355 1.107364 6.635988 6.416696 5.512901 3.159189 5.937363 3.222563 5.198387 1.779848 0.000000 7.328922 6.280321 6.739227 4.626698 5.966399 3.434379 2.181284 4.888174 2.712195 4.106618 1.104078 6.540408 6.784324 6.281363 3.763713 5.965516 2.497441 4.805748 1.787730 1.780874 0.000000 3.536849 2.123291 3.251110 2.894762 2.851074 3.303857 4.183335 3.516070 4.621528 4.341948 5.198986 1.104062 3.205307 3.829290 3.474547 3.834178 5.538594 5.120100 4.975349 6.059259 5.728008 0.000000 2.250298 2.084397 2.568599 4.115605 3.456568 4.430835 5.529549 5.020800 6.220484 6.006594 6.343587 1.103109 3.827964 4.144377 4.177693 5.240421 7.170611 6.837968 5.874843 7.111559 6.996142 1.808576 0.000000 3.480723 2.127537 3.226889 3.669049 2.910015 4.520694 5.610170 4.178619 5.938584 5.325635 6.762175 1.105738 2.749726 3.814144 4.644339 4.047738 6.927988 5.977808 6.576362 7.507455 7.382923 1.799901 1.803742 0.000000 C9H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,10,9,8,6,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.1/rA:24O1NN2C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s4;s7;s8s9;s7;s2;s5;s5;s6;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6363004 0.5259372 0.4404639 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= 4656 NPrTT= 23724 LenC2= 4385 LenP2D= 15235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.99D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.870972612940 -533.631185182112 0.239787430827 -533.983572633027 -0.352387450915 -534.082856216906 -0.099283583879 -534.040588435875 0.042267781032 -534.116975179010 -0.076386743135 -534.120554861358 -0.003579682349 -534.120719205271 -0.000164343913 -534.120739024659 -0.000019819388 -534.120744061362 -0.000005036703 -534.120778463616 -0.000034402254 -534.120776579238 0.000001884378 -534.120778676220 -0.000002096982 -534.120778698075 -0.000000021855 -534.120778721838 -0.000000023764 -534.120778724486 -0.000000002648 -534.120778724630 -0.000000000144 -534.120778724633 -0.000000000003 -534.120778725 18 5.315324722372e+02 -2.565211864765e+03 8.388927647959e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.83D+02 9.02D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.65D+02 3.15D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 5.42D-01 9.66D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.58D-04 1.41D-03. 43 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.17D-08 1.79D-05. 4 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.76D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 6.14D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.181 10.003 124.781 -9.663 -2.333 73.658 265.877 50.164 264.941 -27.468 -6.035 121.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.300S 2017-05-11T11:59:22.000+02:00 -18.77078 -14.10486 -14.06634 -9.95165 -9.93337 -9.92537 -9.92441 -9.91463 -9.91362 -9.91083 -9.90926 -9.89741 -1.03365 -0.87818 -0.78821 -0.71968 -0.69703 -0.68517 -0.64862 -0.62544 -0.55432 -0.53633 -0.51544 -0.46618 -0.45303 -0.44803 -0.43095 -0.41794 -0.40161 -0.37971 -0.37630 -0.37178 -0.36805 -0.36093 -0.35670 -0.34271 -0.31929 -0.31606 -0.31021 -0.30330 -0.23417 -0.22550 -0.22263 -0.18328 -0.08639 -0.05024 -0.04270 0.07239 0.08220 0.08877 0.09122 0.09760 0.10149 0.11190 0.12632 0.13575 0.14141 0.14919 0.15683 0.16065 0.16592 0.17145 0.17640 0.18031 0.19155 0.20538 0.21973 0.22593 0.23536 0.24780 0.25273 0.26274 0.28737 0.29090 0.30338 0.30715 0.32748 0.33667 0.35680 0.36379 0.37628 0.37735 0.39182 0.40009 0.40737 0.41112 0.41943 0.43485 0.43839 0.45056 0.46868 0.47820 0.51379 0.51920 0.52982 0.54642 0.58309 0.61270 0.62142 0.63645 0.65212 0.66762 0.68781 0.71203 0.73052 0.73577 0.77126 0.86500 0.88873 0.88900 0.91244 0.92638 0.94670 0.94911 0.97308 1.03325 1.05177 1.05781 1.07847 1.08461 1.09031 1.09901 1.12329 1.15716 1.17104 1.23876 1.25906 1.30741 1.32771 1.36183 1.45425 1.62214 22.29462 22.51715 22.53860 22.54787 22.61393 22.62767 22.66134 22.69288 22.77832 31.29349 31.44061 41.49064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.288434 -0.049122 0.051063 0.486823 -0.525895 -0.520915 0.454142 -0.443738 -0.402070 -0.206684 -0.806851 -0.626470 0.219727 0.257197 0.252465 0.232293 0.234691 0.227230 0.230495 0.238808 0.224187 0.254167 0.270722 0.236169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.288434 -0.049122 0.051063 0.486823 -0.048972 -0.268450 0.454142 -0.211445 -0.167379 0.020546 -0.113361 0.134588 0.00000 -1.41729242e+00 -1.02633978e+00 3.99984046e-01 1.44181025e+02 1.00032603e+01 1.24781031e+02 -9.66265943e+00 -2.33349756e+00 7.36583282e+01 -14.8087 -0.0004 0.0002 0.0006 4.6319 9.4140 13.0364 30.4297 41.2542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7716 30.3791 41.2223 71.6154 95.7104 196.4330 208.3485 224.4262 291.7116 332.0632 352.4095 384.0996 398.4215 435.9208 505.4894 525.5987 592.0167 683.1772 719.2024 730.5155 794.9592 817.8161 894.5777 903.8485 924.7025 939.6399 976.7225 985.0463 990.0482 1005.8021 1049.0365 1096.1445 1102.3964 1135.0013 1164.2808 1183.7527 1250.5192 1265.2104 1293.6569 1310.0310 1335.1006 1360.6148 1382.5696 1398.1724 1405.4005 1431.9826 1457.6643 1467.0126 1472.8612 1473.6395 1477.8288 1485.6983 1600.5230 1618.5881 2977.4760 2980.9098 2986.6179 3050.2124 3059.1713 3071.4687 3087.1047 3100.4808 3114.7766 3117.4079 3126.3430 3153.6178 1.0166 3.6775 5.5382 2.5722 1.2147 3.5886 4.0168 3.4942 5.8201 2.9164 3.3872 3.9900 2.6389 2.8898 4.1262 4.3917 5.3818 3.7864 2.4094 3.6259 1.6702 4.3142 1.9485 1.3119 2.0987 2.1757 1.9795 1.3529 5.7214 1.5461 1.5769 1.5020 1.3981 1.6568 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