Gaussian 09 GINC-KIMIK2019 CBGUSER 000296132 EM64L-G09RevD.01 17-Apr-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 160.08979999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3875.inp" -scrdir="/scratch/" chk=000296132.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 000296132 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 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 8 7 9 10 8 11 12 6 7 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 1.2251 1.2251 1.4035 1.4847 1.4809 1.4035 1.4847 1.4809 1.4117 1.4572 1.0393 1.4571 1.0393 1.1096 1.1025 1.1009 1.1033 1.1055 1.1034 1.1009 1.1096 1.1025 1.1034 1.1033 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 8 8 11 6 6 7 5 5 8 1 1 3 2 2 4 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 11 12 12 7 13 13 8 14 14 3 5 5 4 6 6 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 116.4777 120.8863 115.4358 116.4721 120.8799 115.4288 115.0816 110.3036 116.3059 115.0859 110.3057 116.3116 122.7868 119.3501 117.8536 122.7857 119.3495 117.8554 109.8847 109.0776 112.6946 107.7034 107.9789 109.3755 110.2124 109.8113 112.9209 106.7429 108.0952 108.8513 112.6971 109.8865 109.0737 107.9782 109.3755 107.7036 112.9234 110.2094 109.8122 108.098 108.8497 106.7413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 7 7 13 13 6 6 13 13 5 5 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 1 5 1 5 15 16 17 15 16 17 18 19 20 18 19 20 2 6 2 6 21 22 23 21 22 23 24 25 26 24 25 26 8 14 8 14 1 3 1 3 2 4 2 4 17.3789 -161.4923 166.3671 -12.5041 -25.3881 -143.2441 95.0789 -176.0731 66.0709 -55.606 -179.8263 62.8557 -58.8266 -30.5351 -147.853 90.4646 17.3919 -161.4847 166.3407 -12.5359 95.0971 -25.372 -143.227 -55.5508 -176.02 66.1251 -58.8441 -179.8469 62.8385 90.4085 -30.5943 -147.9089 88.4952 -45.5377 -45.5229 -179.5557 18.268 -162.8207 149.4733 -31.6154 18.2692 -162.8142 149.4886 -31.5949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4653 LenP2D= 15720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.84D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00087 0.00190 0.00413 0.00571 0.00610 0.00681 0.00874 0.01212 0.01413 0.01463 0.01842 0.02375 0.05194 0.05664 0.06933 0.06971 0.07134 0.07155 0.07190 0.07412 0.07459 0.07524 0.13724 0.15443 0.15534 0.15698 0.15999 0.16000 0.16000 0.16000 0.16002 0.16039 0.16098 0.16204 0.16297 0.17026 0.21878 0.22133 0.24487 0.24949 0.24966 0.25004 0.25149 0.25408 0.27295 0.31536 0.32643 0.32735 0.33084 0.33092 0.33293 0.33313 0.33318 0.33353 0.33408 0.33561 0.33585 0.33594 0.34039 0.34470 0.34939 0.35943 0.37340 0.40166 0.41392 0.41743 0.43604 0.45077 0.50416 0.80068 0.93172 RFO step: Lambda=-2.15591141D-09. 1 2 0.00053115 0.00000019 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.42579 2.42579 2.62852 2.77639 2.77502 2.62855 2.77640 2.77500 2.66725 2.62869 1.93709 2.62869 1.93711 2.08034 2.09347 2.09201 2.08305 2.09808 2.09118 2.09200 2.08033 2.09347 2.09120 2.08305 2.09808 2.07121 2.13159 2.07843 2.07120 2.13154 2.07847 2.02480 1.95560 2.25952 2.02493 1.95549 2.25946 2.16802 2.08869 2.02616 2.16805 2.08874 2.02609 1.88517 1.94187 1.93401 1.90210 1.90223 1.89787 1.90226 1.96726 1.93758 1.88162 1.87471 1.89734 1.93398 1.88515 1.94188 1.90224 1.89790 1.90211 1.93758 1.90228 1.96722 1.87472 1.89736 1.88163 -0.09262 3.07590 3.11683 0.00216 0.06448 -2.02247 2.14694 3.14032 1.05337 -1.06041 -2.87666 1.31820 -0.81515 0.33306 -1.75526 2.39457 -0.09245 3.07601 3.11718 0.00245 2.14743 0.06498 -2.02197 -1.06010 3.14064 1.05369 -0.81592 -2.87745 1.31742 2.39399 0.33246 -1.75586 2.83465 -0.02526 -0.02540 -2.88531 0.04827 -3.11894 2.84979 -0.31742 0.04847 -3.11870 2.84982 -0.31735 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00034 -0.00036 0.00009 0.00007 0.00040 0.00040 0.00041 -0.00002 -0.00001 -0.00001 0.00062 0.00057 0.00056 0.00105 0.00100 0.00099 -0.00037 -0.00033 0.00006 0.00010 0.00041 0.00040 0.00040 -0.00001 -0.00002 -0.00001 0.00059 0.00065 0.00060 0.00102 0.00108 0.00103 -0.00001 0.00011 0.00012 0.00025 -0.00002 0.00000 -0.00018 -0.00016 -0.00006 -0.00010 -0.00021 -0.00025 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00020 -0.00016 0.00005 0.00009 0.00033 0.00031 0.00031 0.00008 0.00006 0.00007 -0.00013 -0.00012 -0.00013 0.00013 0.00013 0.00012 -0.00015 -0.00015 0.00012 0.00011 0.00031 0.00032 0.00030 0.00005 0.00006 0.00004 -0.00029 -0.00031 -0.00030 -0.00002 -0.00004 -0.00003 -0.00027 -0.00016 -0.00014 -0.00003 0.00002 -0.00002 -0.00013 -0.00017 0.00015 0.00015 0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00054 -0.00052 0.00014 0.00016 0.00072 0.00071 0.00072 0.00007 0.00005 0.00006 0.00049 0.00044 0.00044 0.00118 0.00113 0.00112 -0.00052 -0.00048 0.00018 0.00021 0.00071 0.00072 0.00070 0.00004 0.00005 0.00003 0.00030 0.00035 0.00030 0.00100 0.00105 0.00100 -0.00028 -0.00005 -0.00002 0.00021 0.00000 -0.00002 -0.00031 -0.00033 0.00009 0.00005 -0.00019 -0.00022 2.42579 2.42578 2.62854 2.77639 2.77502 2.62857 2.77640 2.77499 2.66729 2.62874 1.93712 2.62872 1.93713 2.08033 2.09348 2.09201 2.08306 2.09809 2.09116 2.09200 2.08033 2.09348 2.09118 2.08306 2.09809 2.07119 2.13160 2.07840 2.07119 2.13154 2.07845 2.02480 1.95557 2.25947 2.02492 1.95547 2.25943 2.16800 2.08869 2.02619 2.16803 2.08875 2.02609 1.88518 1.94188 1.93399 1.90210 1.90223 1.89787 1.90225 1.96730 1.93754 1.88165 1.87469 1.89735 1.93395 1.88516 1.94189 1.90224 1.89790 1.90211 1.93753 1.90227 1.96726 1.87471 1.89736 1.88166 -0.09316 3.07538 3.11697 0.00232 0.06520 -2.02176 2.14766 3.14038 1.05342 -1.06034 -2.87617 1.31865 -0.81472 0.33423 -1.75414 2.39569 -0.09297 3.07553 3.11735 0.00267 2.14814 0.06570 -2.02126 -1.06006 3.14069 1.05372 -0.81561 -2.87710 1.31772 2.39499 0.33351 -1.75486 2.83437 -0.02531 -0.02542 -2.88509 0.04828 -3.11896 2.84949 -0.31776 0.04855 -3.11865 2.84963 -0.31757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001951 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.480438e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 8 7 9 10 8 11 12 6 7 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 1.2837 1.2837 1.391 1.4692 1.4685 1.391 1.4692 1.4685 1.4114 1.391 1.0251 1.391 1.0251 1.1009 1.1078 1.107 1.1023 1.1103 1.1066 1.107 1.1009 1.1078 1.1066 1.1023 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 9 8 8 11 6 6 7 5 5 8 1 1 3 2 2 4 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 11 12 12 7 13 13 8 14 14 3 5 5 4 6 6 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 118.6714 122.131 119.0854 118.6712 122.1285 119.0875 116.0126 112.0474 129.4612 116.0198 112.0416 129.4575 124.2185 119.6733 116.0905 124.2199 119.6758 116.0867 108.012 111.2612 110.8108 108.9822 108.9895 108.7401 108.9917 112.7156 111.0154 107.809 107.4131 108.7097 110.8088 108.011 111.2615 108.9905 108.7416 108.9826 111.0152 108.9926 112.7135 107.4134 108.7105 107.8094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 7 7 13 13 6 6 13 13 5 5 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 1 5 1 5 15 16 17 15 16 17 18 19 20 18 19 20 2 6 2 6 21 22 23 21 22 23 24 25 26 24 25 26 8 14 8 14 1 3 1 3 2 4 2 -5.3068 176.2359 178.5811 0.1239 3.6942 -115.8789 123.0104 179.9269 60.3537 -60.7569 -164.8207 75.5274 -46.7048 19.0828 -100.5691 137.1987 -5.2973 176.2423 178.6011 0.1406 123.0386 3.723 -115.8502 -60.7391 179.9454 60.3722 -46.7487 -164.8655 75.4828 137.1653 19.0486 -100.6031 162.4133 -1.4472 -1.4553 -165.3158 2.7659 -178.7023 163.2812 -18.187 2.777 -178.6882 163.2826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.909537 0.000000 2.309258 4.208045 0.000000 4.207899 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|25 H 1S|2S|26 H 1S|2S 1.13242 0.85930 0.96597 0.83769 1.24194 1.05901 1.12005 0.43958 0.24892 0.38151 1.13242 0.85930 0.96597 0.83769 1.24163 1.05922 1.12014 0.43948 0.25037 0.38017 1.15923 0.83111 0.82296 0.69431 0.95692 0.98727 1.11760 0.12397 0.13676 0.31543 1.15923 0.83111 0.82298 0.69438 0.95713 0.98965 1.11495 0.12426 0.14011 0.31179 1.15935 0.83094 0.83938 0.76369 0.88445 0.98652 1.16435 0.13997 0.15630 0.41139 1.15935 0.83094 0.83936 0.76364 0.88478 0.98795 1.16265 0.14039 0.15816 0.40913 1.17447 0.81438 0.79490 0.15348 0.85820 0.85526 0.78977 0.06792 0.08092 0.13308 1.17447 0.81438 0.79491 0.15348 0.85817 0.85464 0.79041 0.06801 0.08173 0.13215 1.17426 0.81440 0.73302 0.70055 0.84229 0.92147 0.91915 0.13572 0.19905 0.19137 1.17425 0.81441 0.73385 0.70219 0.94458 0.83293 0.91117 0.21332 0.12493 0.18312 1.17426 0.81440 0.73301 0.70056 0.84249 0.92215 0.91827 0.13583 0.19947 0.19084 1.17425 0.81441 0.73385 0.70219 0.94447 0.83471 0.90950 0.21323 0.12640 0.18172 0.48506 0.20283 0.48506 0.20283 0.50145 0.21861 0.51321 0.25625 0.51389 0.26267 0.51070 0.25593 0.51322 0.25220 0.51142 0.24584 0.51389 0.26269 0.50145 0.21861 0.51321 0.25622 0.51143 0.24586 0.51070 0.25592 0.51323 0.25223 -0.0006 0.0082 -1.3771 1.3772 -47.5226 -73.5895 -75.5423 11.4055 0.0513 -0.0078 18.0289 -8.0381 -9.9908 11.4055 0.0513 -0.0078 0.7732 -1.7085 22.0026 0.6195 -0.5666 10.4784 0.3386 -0.7903 -5.2213 -4.8033 -2630.0421 -517.9456 -299.2326 -71.0616 0.2555 -87.8000 -0.7762 0.1312 -0.2230 -558.1585 -532.8754 -129.7032 -0.0200 0.2924 -45.1449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733119 0.000000 2.364479 4.828708 0.000000 4.828249 2.364506 5.948264 0.000000 2.313181 2.650804 2.360433 3.634827 0.000000 2.650598 2.313205 3.634789 2.360393 1.411447 0.000000 1.283675 4.011648 1.390955 4.719372 1.391044 2.376836 0.000000 4.011434 1.283671 4.719524 1.390970 2.376926 1.391041 3.609828 0.000000 2.828983 6.240057 1.469205 7.165664 3.710465 4.836074 2.460548 6.025831 0.000000 3.699555 4.687826 1.468479 6.319044 2.783751 4.194981 2.502781 4.962940 2.532304 0.000000 6.239661 2.829013 7.165825 1.469206 4.836172 3.710442 6.025772 2.460560 8.444706 7.347123 0.000000 4.687004 3.699544 6.318654 1.468467 4.194843 2.783621 4.962477 2.502754 7.346493 6.977504 2.532322 0.000000 3.276100 2.164963 2.711727 3.809486 1.025066 2.032029 2.190493 2.425232 4.161175 2.577776 4.773495 4.675524 0.000000 2.164566 3.276110 3.809245 2.711596 2.031969 1.025074 2.424988 2.190464 4.773163 4.675467 4.161068 2.577475 2.882433 0.000000 2.308224 6.464033 2.090627 7.023642 3.868819 4.739170 2.484108 6.033345 1.100866 3.434781 8.378660 6.988332 4.536366 4.444218 0.000000 3.576353 6.672400 2.136874 7.720974 4.326454 5.472116 3.177738 6.561174 1.107818 2.843071 8.926953 7.973574 4.635063 5.446181 1.797929 0.000000 3.597762 6.917486 2.130687 7.909226 4.383406 5.550848 3.215052 6.747282 1.107044 2.838641 9.197945 8.086679 4.785064 5.520000 1.797380 1.800233 0.000000 4.456023 5.750349 2.103584 7.406199 3.843238 5.251346 3.381288 6.052044 2.581510 1.102304 8.435825 8.032569 3.662377 5.674220 3.638944 2.754170 2.520534 0.000000 4.163865 4.449524 2.155985 6.261426 3.007385 4.343906 2.964309 4.896702 3.162147 1.110255 7.150717 7.056904 2.555477 4.909030 4.028472 3.142121 3.670036 1.787835 0.000000 3.988371 4.221472 2.132261 5.944118 2.607079 3.948890 2.751792 4.584478 3.363894 1.106606 6.915979 6.686678 2.248766 4.572263 4.152083 3.867178 3.519693 1.780375 1.801515 0.000000 6.917028 3.598109 7.909505 2.130660 5.551111 4.383428 6.747293 3.215202 9.198006 8.087510 1.107041 2.838509 5.520598 4.784871 9.109072 9.762267 9.882286 9.156368 7.982659 7.552366 0.000000 6.463864 2.308247 7.024048 2.090613 4.739343 3.868818 6.033475 2.484111 8.378975 6.989197 1.100864 3.434776 4.444628 4.536334 8.455259 8.801766 9.109351 8.056850 6.696941 6.515212 1.797387 0.000000 6.671857 3.576037 7.720843 2.136879 5.471964 4.326331 6.560887 3.177575 8.926657 7.973888 1.107819 2.843235 5.446170 4.634946 8.801138 9.322858 9.761926 9.073872 7.685861 7.661627 1.800246 1.797933 0.000000 4.221135 3.988575 5.944132 2.132254 3.949180 2.607336 4.584473 2.751995 6.915788 6.686960 3.363754 1.106613 4.572681 2.248904 6.514902 7.661755 7.551874 7.686682 6.939023 6.346847 3.519284 4.151906 3.867239 0.000000 5.749532 4.456132 7.405925 2.103582 5.251367 3.843220 6.051675 3.381356 8.435242 8.032761 2.581456 1.102300 5.674466 3.662124 8.055979 9.073545 9.155638 9.088757 8.104239 7.686690 2.520418 3.638888 2.754138 1.780380 0.000000 4.447979 4.163494 6.260226 2.155950 4.343078 3.006735 4.895480 2.963940 7.149241 7.056132 3.162384 1.110258 4.908408 2.554652 6.695181 7.684754 7.980972 8.103315 7.074302 6.937991 3.670139 4.028682 3.142616 1.801532 1.787839 0.000000 2.2370353 0.4022226 0.3462970 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= 144 144 144 144 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4608 LenP2D= 15545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.04D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -605.409621143747 -605.238210915033 0.171410228714 -605.629864920795 -0.391654005761 -605.697690771614 -0.067825850819 -605.709690296850 -0.011999525236 -605.711959740366 -0.002269443516 -605.712050873572 -0.000091133205 -605.712067420334 -0.000016546762 -605.712117265486 -0.000049845153 -605.712116933281 0.000000332205 -605.712117498455 -0.000000565173 -605.712117526363 -0.000000027909 -605.712117539772 -0.000000013409 -605.712117540462 -0.000000000690 -605.712117540513 -0.000000000052 -605.712117540525 -0.000000000012 -605.712117541 16 6.030874597720e+02 -2.910733305248e+03 9.544372645339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24633214e-04 3.23273694e-03 -5.41807357e-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 25 26 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012598412 -0.058075994 0.020439472 0.012626487 0.057838721 0.021069582 0.007054893 -0.002459889 -0.015042604 -0.007065345 0.002668581 -0.015036379 0.019724624 0.018447416 0.009261675 -0.019713722 -0.018543616 0.009074709 0.002402423 0.050496471 -0.015901355 -0.002428126 -0.050319636 -0.016452948 -0.007392940 -0.001918853 0.011054471 -0.005873162 0.003076647 0.005440569 0.007406651 0.001786331 0.011078766 0.005880110 -0.003162064 0.005414262 -0.000090635 -0.010309051 -0.003472466 0.000087373 0.010338877 -0.003353750 -0.000889504 0.005464206 -0.004183733 0.001688449 0.001410727 -0.000160787 0.002522186 0.000135616 -0.004921870 -0.000978308 -0.001934720 0.001836698 0.000698569 0.001389176 -0.001117060 0.000106405 -0.001658204 -0.003214493 -0.002530655 -0.000085468 -0.004924919 0.000888014 -0.005420477 -0.004243436 -0.001693625 -0.001408486 -0.000174686 -0.000116427 0.001696982 -0.003201414 0.000985258 0.001917097 0.001856314 -0.000700581 -0.001370390 -0.001124619 0.058075994 0.014620284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.728914965349 -605.728946924428 -0.000031959078 -605.728946792413 0.000000132015 -605.728947075256 -0.000000282844 -605.728947102393 -0.000000027137 -605.728947108483 -0.000000006090 -605.728947108671 -0.000000000188 -605.728947108673 -0.000000000003 -605.728947109 8 6.029634241911e+02 -2.892712138141e+03 9.453998279133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.721532 -18.721522 -14.048786 -14.048751 -14.029113 -14.029102 -10.018147 -10.018136 -9.937989 -9.937982 -9.922101 -9.922093 -0.978001 -0.944580 -0.887657 -0.856196 -0.854313 -0.756060 -0.663525 -0.661420 -0.644962 -0.615860 -0.574862 -0.527986 -0.484213 -0.477269 -0.466085 -0.430547 -0.426045 -0.423729 -0.412771 -0.378300 -0.371549 -0.365249 -0.365038 -0.362964 -0.352765 -0.350254 -0.336949 -0.334559 -0.330250 -0.268807 -0.222741 -0.204217 -0.199552 -0.197678 -0.167988 0.003700 0.025690 0.049966 0.071356 0.072058 0.082326 0.092322 0.098207 0.112820 0.115574 0.125805 0.136800 0.137739 0.141865 0.146426 0.159266 0.162455 0.174784 0.178634 0.189688 0.193184 0.210203 0.212113 0.233379 0.243317 0.243708 0.258577 0.264996 0.275959 0.293400 0.296411 0.301760 0.314150 0.319758 0.328881 0.337113 0.346519 0.354069 0.367087 0.394372 0.425772 0.439899 0.449281 0.474061 0.494168 0.518262 0.538926 0.540278 0.558426 0.610671 0.616823 0.641894 0.656957 0.674141 0.683613 0.703390 0.770646 0.800475 0.807341 0.820689 0.837213 0.856498 0.865541 0.898749 0.904877 0.917130 0.921373 0.973932 0.988218 1.019983 1.031160 1.041220 1.052980 1.073184 1.096945 1.099380 1.100193 1.122160 1.127222 1.186775 1.190791 1.243253 1.301005 1.334014 1.419065 1.436370 1.490665 1.655135 1.677615 22.364926 22.379022 22.523071 22.526528 22.559357 22.566134 31.436916 31.494422 31.501262 31.508930 41.555273 41.562923 29.118682 29.118687 22.046598 22.044903 22.047419 22.047437 15.960002 15.960266 15.957931 15.957968 15.957910 15.957982 2.080384 2.348382 2.394985 2.115821 2.097364 2.043460 1.477035 1.518918 1.653706 1.706330 1.526492 1.751952 1.520106 1.526914 1.611401 1.099028 1.427231 1.058671 1.496585 1.326818 1.339904 1.019411 1.017906 1.296821 1.713477 1.603051 1.528533 1.576195 1.917793 1.840562 2.278307 2.431726 2.031083 1.959690 1.969885 2.256591 2.321945 1.959107 1.400621 1.512116 1.496243 1.298272 1.317872 1.174758 1.434701 1.751229 1.240140 1.557513 0.941000 1.413430 1.053010 1.057643 1.768932 1.422536 0.741086 0.759204 1.704532 1.700903 1.531389 1.253639 2.025237 1.528979 2.204235 1.682067 1.389810 1.291776 2.067343 2.431607 1.541202 1.653186 1.509986 2.159261 2.088584 1.581050 1.918814 2.996231 3.266044 1.359750 3.285896 2.923410 2.164234 2.635063 2.750314 2.090955 2.111747 2.294321 2.377206 2.288009 2.470188 2.658674 2.575040 2.642127 2.657104 2.573609 2.929315 2.969118 2.885073 2.894811 3.018161 2.989361 2.730530 2.750926 2.673905 2.533643 2.634386 2.562087 2.607714 2.605233 2.764291 2.700122 2.779410 2.578317 2.592761 2.593462 2.578119 2.685291 2.735382 2.745164 3.895119 3.944296 3.975103 3.811429 5.137427 5.162582 57.397432 57.394317 57.391950 57.392051 57.394777 57.394676 80.094440 80.074400 80.072039 80.051159 105.846840 105.845535 6.029634241911D+02 PT3602.400S 2018-04-17T21:33:18.000+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 25 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.286375 -0.286384 -0.145571 -0.145575 -0.336330 -0.336347 0.277612 0.277651 -0.631268 -0.634766 -0.631296 -0.634731 0.312113 0.312103 0.279936 0.230540 0.223438 0.233369 0.234577 0.242740 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1.01998 1.03116 1.04122 1.05298 1.07318 1.09695 1.09938 1.10019 1.12216 1.12722 1.18678 1.19079 1.24325 1.30100 1.33401 1.41907 1.43637 1.49067 1.65514 1.67761 22.36493 22.37902 22.52307 22.52653 22.55936 22.56613 31.43692 31.49442 31.50126 31.50893 41.55527 41.56292 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 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 -18.72153 -18.72152 -14.04879 -14.04875 -14.02911 -14.02910 -10.01815 -10.01814 -9.93799 -9.93798 -9.92210 -9.92209 -0.97800 -0.94458 -0.88766 -0.85620 -0.85431 -0.75606 -0.66353 -0.66142 -0.64496 -0.61586 -0.57486 -0.52799 -0.48421 -0.47727 -0.46608 -0.43055 -0.42605 -0.42373 -0.41277 -0.37830 -0.37155 -0.36525 -0.36504 -0.36296 -0.35277 -0.35025 -0.33695 -0.33456 -0.33025 -0.26881 -0.22274 -0.20422 -0.19955 -0.19768 -0.16799 0.00370 0.02569 0.04997 0.07136 0.07206 0.08233 0.09232 0.09821 0.11282 0.11557 0.12580 0.13680 0.13774 0.14187 0.14643 0.15927 0.16246 0.17478 0.17863 0.18969 0.19318 0.21020 0.21211 0.23338 0.24332 0.24371 0.25858 0.26500 0.27596 0.29340 0.29641 0.30176 0.31415 0.31976 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0.73677 0.17310 0.54359 -0.32856 0.42777 0.21882 0.32310 0.31944 0.34115 0.12594 0.16197 -0.14870 0.02076 -0.01762 -0.10829 -0.12087 0.08763 0.08608 0.02429 0.02197 0.02398 -0.01215 0.01172 -0.00896 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|25 H 1S|2S|26 H 1S|2S 1.13250 0.85926 0.96574 0.86526 1.27472 1.00298 1.10844 0.48197 0.24519 0.43509 1.13250 0.85926 0.96575 0.86525 1.27468 1.00318 1.10827 0.48195 0.24553 0.43475 1.15910 0.83126 0.81303 0.66723 0.94293 0.93830 1.21732 0.08659 0.05100 0.43569 1.15910 0.83126 0.81303 0.66722 0.94303 0.93913 1.21638 0.08673 0.05216 0.43439 1.15910 0.83121 0.82493 0.71753 0.87944 0.98887 1.23820 0.09137 0.14704 0.48205 1.15910 0.83121 0.82493 0.71755 0.87951 0.98873 1.23827 0.09146 0.14688 0.48208 1.17443 0.81457 0.78940 0.10391 0.85034 0.85902 0.80465 0.05169 0.04775 0.16633 1.17443 0.81457 0.78940 0.10393 0.85033 0.85905 0.80462 0.05176 0.04802 0.16603 1.17425 0.81442 0.73287 0.70094 0.81886 0.93104 0.93779 0.11316 0.20124 0.20037 1.17424 0.81444 0.73265 0.70822 0.96392 0.77756 0.95086 0.22842 0.07585 0.21878 1.17425 0.81442 0.73287 0.70093 0.81891 0.93145 0.93733 0.11320 0.20144 0.20012 1.17424 0.81444 0.73265 0.70824 0.96391 0.77805 0.95038 0.22848 0.07619 0.21839 0.47508 0.16473 0.47507 0.16471 0.50338 0.21254 0.51187 0.26599 0.51187 0.26520 0.51109 0.25319 0.50987 0.25152 0.51034 0.24802 0.51187 0.26520 0.50338 0.21255 0.51187 0.26599 0.51034 0.24802 0.51109 0.25319 0.50986 0.25152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.371153 -0.371128 -0.142451 -0.142446 -0.359743 -0.359718 0.337919 0.337851 -0.624934 -0.644947 -0.624922 -0.644972 0.360194 0.360217 0.284073 0.222141 0.222938 0.235719 0.238616 0.241634 0.222927 0.284070 0.222143 0.241640 0.235718 0.238614 0.00000 5.55752500e-04 -5.76494790e-04 7.34441727e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0014 -0.0015 0.1867 0.1867 -50.0512 -77.7717 -74.4674 15.8671 0.0701 -0.0306 17.3789 -10.3416 -7.0373 15.8671 0.0701 -0.0306 0.8133 -1.9916 20.4113 0.7152 -0.6274 6.5049 0.3602 -0.6726 4.3750 -3.3275 -2916.8889 -657.0757 -115.1413 11.3194 0.8753 22.3566 -1.5631 1.0224 -1.2259 -650.5103 -584.6036 -121.9219 -0.3160 0.5839 -9.6908 0 -605.7289471 6.919E-9 3.153E-6 12.9208013,-7.6887516,-5.2320497,11.7968368,0.0520923,-0.0227865 C01 [X(C6H14N4O2)] 0.0005558 -0.0005765 0.0734442 @ 0.000001092 -0.000004008 -0.000000192 -0.000002324 0.000001653 -0.000000215 0.000008408 -0.000001162 -0.000004730 -0.000008266 -0.000000314 -0.000005126 -0.000003821 -0.000005359 -0.000000113 -0.000003215 0.000003252 0.000001442 0.000009626 0.000002278 -0.000000765 -0.000004343 0.000002628 0.000000687 -0.000001962 0.000000917 0.000007744 -0.000002938 0.000000921 0.000002464 0.000000674 0.000000001 0.000006226 0.000002895 -0.000000756 0.000001576 0.000001720 0.000009311 0.000000521 -0.000000694 -0.000009728 -0.000001520 0.000001038 -0.000000775 -0.000002047 -0.000002249 0.000000794 -0.000001543 0.000000861 -0.000001220 -0.000000719 0.000001365 -0.000000592 -0.000001570 -0.000000103 0.000000546 0.000000605 0.000000661 -0.000001406 0.000001791 -0.000000300 0.000001396 -0.000000906 -0.000001051 0.000000910 -0.000001930 0.000002210 -0.000000741 -0.000001814 0.000000272 0.000001251 0.000000510 -0.000001111 0.000000778 -0.000000133 0.000001555 -0.000000575 -0.000000245 160.08979999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000296132 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5317.inp" -scrdir="/scratch/" chk=000296132-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 000296132 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 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000036 0.000011 0.015265 0.005568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.800533e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.6199275313 148 344 148 47 47 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733120 0.000000 2.364479 4.828708 0.000000 4.828250 2.364506 5.948264 0.000000 2.313182 2.650803 2.360433 3.634827 0.000000 2.650598 2.313205 3.634788 2.360394 1.411447 0.000000 1.283675 4.011648 1.390954 4.719372 1.391045 2.376835 0.000000 4.011434 1.283671 4.719524 1.390970 2.376926 1.391041 3.609828 0.000000 2.828982 6.240057 1.469205 7.165664 3.710465 4.836074 2.460548 6.025831 0.000000 3.699555 4.687826 1.468479 6.319045 2.783751 4.194980 2.502781 4.962940 2.532304 0.000000 6.239661 2.829013 7.165824 1.469206 4.836172 3.710442 6.025772 2.460559 8.444707 7.347124 0.000000 4.687004 3.699544 6.318654 1.468466 4.194843 2.783621 4.962477 2.502754 7.346493 6.977504 2.532322 0.000000 3.276100 2.164963 2.711727 3.809486 1.025066 2.032030 2.190493 2.425232 4.161175 2.577776 4.773495 4.675524 0.000000 2.164566 3.276110 3.809245 2.711597 2.031969 1.025074 2.424987 2.190464 4.773163 4.675467 4.161069 2.577476 2.882434 0.000000 2.308224 6.464034 2.090627 7.023643 3.868820 4.739170 2.484108 6.033346 1.100866 3.434781 8.378661 6.988332 4.536366 4.444218 0.000000 3.576352 6.672400 2.136874 7.720974 4.326454 5.472115 3.177738 6.561174 1.107818 2.843071 8.926953 7.973574 4.635064 5.446180 1.797928 0.000000 3.597762 6.917486 2.130688 7.909226 4.383406 5.550848 3.215052 6.747283 1.107044 2.838641 9.197945 8.086679 4.785064 5.519999 1.797380 1.800233 0.000000 4.456023 5.750349 2.103584 7.406199 3.843237 5.251346 3.381288 6.052044 2.581509 1.102304 8.435825 8.032569 3.662376 5.674219 3.638944 2.754170 2.520535 0.000000 4.163866 4.449524 2.155985 6.261427 3.007385 4.343906 2.964310 4.896702 3.162147 1.110255 7.150717 7.056905 2.555477 4.909030 4.028472 3.142122 3.670037 1.787834 0.000000 3.988371 4.221473 2.132261 5.944119 2.607080 3.948890 2.751793 4.584479 3.363894 1.106606 6.915980 6.686678 2.248767 4.572263 4.152083 3.867178 3.519694 1.780374 1.801516 0.000000 6.917028 3.598109 7.909505 2.130660 5.551110 4.383428 6.747292 3.215201 9.198005 8.087510 1.107041 2.838508 5.520597 4.784871 9.109072 9.762266 9.882285 9.156367 7.982659 7.552366 0.000000 6.463864 2.308247 7.024047 2.090613 4.739343 3.868818 6.033474 2.484110 8.378975 6.989196 1.100864 3.434776 4.444627 4.536334 8.455259 8.801766 9.109351 8.056850 6.696941 6.515212 1.797387 0.000000 6.671857 3.576037 7.720843 2.136879 5.471964 4.326331 6.560886 3.177575 8.926657 7.973888 1.107818 2.843235 5.446170 4.634946 8.801138 9.322858 9.761926 9.073872 7.685861 7.661627 1.800246 1.797933 0.000000 4.221134 3.988576 5.944132 2.132254 3.949180 2.607336 4.584472 2.751995 6.915788 6.686960 3.363754 1.106613 4.572681 2.248904 6.514902 7.661754 7.551873 7.686681 6.939023 6.346847 3.519285 4.151906 3.867239 0.000000 5.749532 4.456132 7.405925 2.103581 5.251367 3.843220 6.051675 3.381355 8.435241 8.032761 2.581456 1.102300 5.674466 3.662124 8.055979 9.073544 9.155637 9.088756 8.104239 7.686690 2.520418 3.638888 2.754138 1.780380 0.000000 4.447979 4.163493 6.260225 2.155950 4.343077 3.006734 4.895480 2.963939 7.149240 7.056131 3.162384 1.110259 4.908408 2.554652 6.695181 7.684753 7.980971 8.103314 7.074302 6.937991 3.670138 4.028681 3.142616 1.801532 1.787838 0.000000 C6H14N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s3;s3;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2370352 0.4022226 0.3462970 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= 5050 NPrTT= 25494 LenC2= 4608 LenP2D= 15545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.04D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -605.423203108069 -605.176722071433 0.246481036635 -605.637008543043 -0.460286471610 -605.717242405379 -0.080233862335 -605.726317083464 -0.009074678086 -605.728780370981 -0.002463287517 -605.728912764741 -0.000132393760 -605.728934862090 -0.000022097349 -605.728936490128 -0.000001628038 -605.728951052475 -0.000014562347 -605.728951243606 -0.000000191132 -605.728951168362 0.000000075244 -605.728951282569 -0.000000114206 -605.728951284327 -0.000000001758 -605.728951284467 -0.000000000140 -605.728951284496 -0.000000000030 -605.728951284 16 6.029634190380e+02 -2.892712124724e+03 9.453998268699e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453461. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.85D+02 9.79D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 9.09D+01 1.92D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 1.92D-01 7.17D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 1.10D-04 1.66D-03. 43 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 9.46D-09 1.24D-05. 4 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 6.57D-13 8.02D-08. 1 vectors produced by pass 6 Test12= 5.86D-15 1.23D-09 XBig12= 1.25D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.352 2.874 101.642 0.000 0.002 64.390 213.737 4.796 198.246 0.000 0.007 99.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850.700S 2018-04-17T21:36:58.000+02:00 -18.72153 -18.72152 -14.04879 -14.04875 -14.02911 -14.02910 -10.01815 -10.01814 -9.93799 -9.93798 -9.92210 -9.92209 -0.97800 -0.94458 -0.88766 -0.85620 -0.85431 -0.75606 -0.66352 -0.66142 -0.64496 -0.61586 -0.57486 -0.52799 -0.48421 -0.47727 -0.46609 -0.43055 -0.42605 -0.42373 -0.41277 -0.37830 -0.37155 -0.36525 -0.36504 -0.36296 -0.35277 -0.35025 -0.33695 -0.33456 -0.33025 -0.26881 -0.22274 -0.20422 -0.19955 -0.19768 -0.16799 0.00370 0.02569 0.04997 0.07136 0.07206 0.08233 0.09232 0.09821 0.11282 0.11557 0.12580 0.13680 0.13774 0.14186 0.14642 0.15926 0.16245 0.17478 0.17863 0.18968 0.19317 0.21020 0.21211 0.23338 0.24331 0.24371 0.25857 0.26500 0.27596 0.29340 0.29641 0.30175 0.31414 0.31973 0.32888 0.33711 0.34652 0.35407 0.36708 0.39437 0.42577 0.43990 0.44927 0.47406 0.49417 0.51826 0.53893 0.54028 0.55844 0.61067 0.61682 0.64190 0.65696 0.67414 0.68361 0.70339 0.77064 0.80047 0.80734 0.82069 0.83721 0.85649 0.86554 0.89875 0.90488 0.91713 0.92137 0.97393 0.98822 1.01998 1.03116 1.04122 1.05298 1.07318 1.09695 1.09938 1.10019 1.12216 1.12722 1.18678 1.19079 1.24325 1.30100 1.33400 1.41907 1.43637 1.49066 1.65513 1.67761 22.36493 22.37902 22.52307 22.52653 22.55936 22.56614 31.43691 31.49442 31.50126 31.50893 41.55527 41.56292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.371142 -0.371120 -0.142454 -0.142453 -0.359748 -0.359724 0.337923 0.337867 -0.624948 -0.644959 -0.624947 -0.644987 0.360198 0.360223 0.284072 0.222147 0.222943 0.235723 0.238617 0.241637 0.222934 0.284070 0.222150 0.241644 0.235721 0.238616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.371142 -0.371120 -0.142454 -0.142453 0.000450 0.000499 0.337923 0.337867 0.104213 0.071017 0.104206 0.070994 0.00000 4.93791141e-04 -1.72644871e-04 7.34591940e-02 1.55352347e+02 2.87373507e+00 1.01642356e+02 -1.71696750e-04 2.26042933e-03 6.43897537e+01 -8.0553 -7.0884 0.0006 0.0007 0.0008 5.4058 22.7922 50.2068 71.6038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7871 50.2025 71.5010 92.2156 97.9658 130.0433 133.6670 142.6004 152.7620 189.3346 206.2927 219.7389 249.8367 259.6001 318.6861 369.1734 378.9490 442.1582 485.6458 494.0751 577.7585 604.8121 607.8615 675.2608 702.6829 805.7470 897.9662 999.9973 1004.1598 1062.8817 1063.5912 1097.4520 1097.5772 1130.2414 1136.6532 1140.2114 1183.2538 1239.5914 1257.0350 1283.4065 1302.1933 1374.3907 1415.9914 1420.5860 1422.5308 1447.6594 1455.5034 1476.0483 1476.1409 1484.7903 1487.7031 1488.4638 1490.4393 1500.9156 1503.0408 1540.4956 1572.4434 1607.1475 2945.7474 2945.8676 2961.6901 2962.5699 3028.4576 3028.6002 3034.5330 3034.5995 3092.2870 3092.4100 3113.6466 3113.6655 3492.2460 3505.6764 3.8882 3.1555 2.8150 2.6094 1.5183 1.6079 2.5673 1.3602 1.4092 1.6955 2.3743 2.4088 6.2490 4.7864 3.8740 3.6892 2.4927 2.6366 1.2580 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