Gaussian 09 GINC-KIMIK2156 CBGUSER 000005324 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1654999999999 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,5,6,7,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:24SO1O1N2NNNC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s9;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17960.inp" -scrdir="/scratch/" chk=000005324.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 2 3 4 8 14 11 19 20 14 21 22 14 23 24 9 10 12 15 13 16 12 13 17 18 1.4597 1.4586 1.6366 1.746 1.3063 1.4104 1.0113 1.0113 1.3762 1.0141 1.0141 1.3742 1.0133 1.0145 1.395 1.3949 1.3948 1.0864 1.395 1.0864 1.3948 1.3949 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 19 14 14 21 14 14 23 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 8 4 8 8 14 19 20 20 21 22 22 23 24 24 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 6 7 7 119.3904 108.4401 107.7781 109.9162 106.1855 104.0222 122.1649 120.0307 120.0355 119.9333 121.5201 121.0715 117.4084 123.078 120.6784 116.2435 119.9986 120.0067 119.9947 120.0096 121.3379 118.6504 119.9916 121.2678 118.7392 120.0148 119.9908 119.9944 120.0004 119.3142 120.6853 120.0093 119.3055 120.685 127.2466 120.621 112.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 8 2 2 3 3 4 4 1 1 19 19 20 20 21 21 22 22 23 23 24 24 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 5 5 13 13 5 5 12 12 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 9 10 9 10 9 10 6 7 12 13 12 13 4 7 4 7 4 6 4 6 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 -65.4859 66.6612 179.994 155.0093 -24.9978 25.9808 -154.0263 -90.0011 89.9918 179.9991 0.0271 -0.1736 179.8775 -179.8995 0.1515 179.9775 -0.0485 0.0297 -179.9963 -0.0603 179.9638 -179.9552 0.0689 -179.9957 0.5333 0.0114 -179.4596 179.9934 -0.4415 -0.0137 179.5514 -0.0057 -179.8796 179.4794 -0.3945 0.0102 179.8946 -179.5658 0.3186 -179.9467 -0.0745 0.0022 179.8744 179.9444 0.0617 -0.0045 -179.8872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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= 5886 NPrTT= 29726 LenC2= 5316 LenP2D= 17503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00643 0.01076 0.01191 0.01553 0.01554 0.01742 0.01978 0.02052 0.02151 0.02156 0.02156 0.02157 0.02157 0.02158 0.02223 0.02309 0.02357 0.03133 0.08352 0.11724 0.11950 0.13182 0.14251 0.15862 0.15964 0.16000 0.16000 0.16000 0.16004 0.16067 0.16124 0.16591 0.18588 0.20021 0.21963 0.22008 0.23232 0.23731 0.24999 0.25016 0.26613 0.28148 0.29976 0.35154 0.35171 0.35177 0.35232 0.38027 0.41987 0.42310 0.43421 0.45082 0.45353 0.45569 0.45635 0.45753 0.45786 0.46485 0.46496 0.47992 0.49371 0.50466 0.53910 0.68086 0.83485 1.06565 RFO step: Lambda=-4.10909280D-07. 1 2 3 0.00148008 0.00000202 0.00000000 0.00000233 0.00000195 0.00000195 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 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 3.14400 3.07928 3.51203 3.50972 2.56143 2.62911 1.91964 1.91962 2.62478 1.92500 1.92448 2.60081 1.96171 1.92332 2.65685 2.65629 2.65619 2.06873 2.65633 2.06836 2.69920 2.69973 2.07137 2.07151 2.06999 1.92041 1.87068 1.92571 1.88644 1.76427 1.99631 2.11020 2.11059 2.06229 2.10081 2.03584 2.07310 2.04201 2.10188 2.11387 2.06380 2.07824 2.14065 2.06988 2.09408 2.11902 2.07019 2.09676 2.11589 2.10215 2.10174 2.07927 2.10334 2.09021 2.08964 2.10296 2.09017 2.09004 2.01512 2.22462 2.04307 -0.67486 1.64169 -2.64828 2.64413 -0.46435 0.39423 -2.71425 -1.62827 1.54643 -2.87747 0.29421 -0.00436 3.12876 -3.12958 0.00354 -2.58421 0.53056 0.15033 -3.01808 0.09084 -3.02024 -2.81307 0.35903 -3.11637 0.00352 -0.00915 3.11075 3.11434 0.00044 0.00739 -3.10652 0.00075 3.14008 -3.11882 0.02051 0.00278 -3.13529 3.11636 -0.02171 -3.14102 0.00283 0.00894 -3.13039 3.13922 -0.00589 -0.01074 3.12733 0.00019 -0.00038 0.00008 0.00007 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00003 -0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00005 0.00002 0.00006 0.00002 0.00004 -0.00010 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00002 0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00007 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00002 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00047 -0.00021 0.00027 -0.00054 0.00002 -0.00014 0.00002 0.00002 -0.00010 -0.00005 -0.00013 -0.00009 -0.00017 -0.00003 0.00013 0.00015 -0.00008 0.00005 -0.00008 0.00005 0.00012 0.00009 0.00004 0.00005 0.00011 0.00005 -0.00015 -0.00015 0.00007 0.00005 0.00024 0.00007 0.00005 -0.00012 0.00070 -0.00012 0.00062 -0.00042 0.00057 0.00034 0.00022 0.00011 -0.00033 0.00019 -0.00019 -0.00001 0.00020 -0.00025 0.00005 0.00006 0.00007 -0.00012 0.00003 0.00003 -0.00006 0.00003 0.00002 -0.00005 -0.00010 -0.00027 0.00036 0.00030 0.00037 0.00042 0.00030 0.00019 0.00021 0.00010 0.00033 0.00022 -0.00015 -0.00007 -0.00010 0.00004 -0.00013 0.00001 -0.00281 -0.00289 0.00044 0.00036 0.00057 0.00066 -0.00165 -0.00157 -0.00009 -0.00009 0.00004 0.00004 0.00012 0.00010 -0.00001 -0.00003 0.00002 0.00005 0.00002 0.00005 -0.00008 -0.00008 -0.00007 -0.00006 0.00002 -0.00001 -0.00011 -0.00014 0.00001 0.00000 0.00014 0.00013 0.00006 -0.00043 -0.00043 0.00041 -0.00006 0.00002 0.00000 0.00000 -0.00011 -0.00006 0.00002 0.00002 -0.00002 -0.00004 -0.00007 -0.00005 0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00020 0.00015 0.00020 0.00012 0.00013 -0.00043 0.00019 0.00002 0.00001 -0.00003 0.00009 0.00010 0.00019 0.00026 0.00021 -0.00031 -0.00003 -0.00014 0.00017 -0.00010 0.00010 0.00000 -0.00008 0.00004 0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00075 0.00071 0.00068 0.00047 0.00039 0.00050 0.00042 0.00051 0.00044 -0.00080 -0.00030 0.00012 0.00002 0.00006 -0.00005 -0.00105 -0.00149 0.00003 -0.00041 -0.00023 0.00027 -0.00093 -0.00042 -0.00042 -0.00008 -0.00035 -0.00001 0.00038 0.00014 0.00030 0.00006 0.00014 0.00023 -0.00020 -0.00012 -0.00004 -0.00018 0.00020 0.00006 -0.00001 -0.00009 0.00010 0.00001 -0.00004 0.00009 -0.00015 -0.00001 0.00053 -0.00064 -0.00017 -0.00014 -0.00004 -0.00012 0.00002 0.00002 -0.00021 -0.00011 -0.00011 -0.00007 -0.00019 -0.00007 0.00006 0.00010 -0.00004 0.00005 -0.00007 0.00006 0.00012 0.00012 0.00003 0.00003 -0.00008 0.00020 0.00005 -0.00003 0.00020 -0.00038 0.00043 0.00008 0.00006 -0.00015 0.00079 -0.00003 0.00080 -0.00017 0.00078 0.00002 0.00019 -0.00003 -0.00016 0.00009 -0.00008 0.00000 0.00012 -0.00021 0.00010 0.00004 0.00005 -0.00009 0.00003 0.00004 -0.00007 0.00001 0.00004 -0.00005 -0.00006 -0.00030 0.00034 0.00105 0.00108 0.00110 0.00077 0.00058 0.00071 0.00052 0.00085 0.00065 -0.00095 -0.00037 0.00003 0.00006 -0.00007 -0.00004 -0.00386 -0.00439 0.00047 -0.00005 0.00034 0.00093 -0.00258 -0.00200 -0.00051 -0.00017 -0.00031 0.00003 0.00050 0.00024 0.00029 0.00003 0.00016 0.00028 -0.00018 -0.00006 -0.00013 -0.00026 0.00013 0.00000 0.00002 -0.00010 -0.00001 -0.00013 -0.00004 0.00010 -0.00001 0.00013 3.14454 3.07864 3.51186 3.50959 2.56139 2.62899 1.91966 1.91964 2.62457 1.92489 1.92437 2.60073 1.96152 1.92326 2.65692 2.65639 2.65615 2.06878 2.65626 2.06842 2.69931 2.69986 2.07141 2.07154 2.06990 1.92061 1.87073 1.92567 1.88664 1.76389 1.99674 2.11028 2.11065 2.06215 2.10160 2.03582 2.07390 2.04184 2.10266 2.11389 2.06399 2.07821 2.14049 2.06998 2.09399 2.11902 2.07031 2.09654 2.11600 2.10219 2.10179 2.07918 2.10337 2.09025 2.08957 2.10297 2.09022 2.08999 2.01507 2.22432 2.04341 -0.67381 1.64277 -2.64718 2.64490 -0.46378 0.39494 -2.71374 -1.62742 1.54709 -2.87842 0.29383 -0.00433 3.12882 -3.12965 0.00350 -2.58808 0.52617 0.15080 -3.01813 0.09119 -3.01931 -2.81565 0.35704 -3.11688 0.00335 -0.00946 3.11078 3.11483 0.00067 0.00767 -3.10649 0.00091 3.14036 -3.11900 0.02044 0.00265 -3.13555 3.11649 -0.02171 -3.14100 0.00274 0.00892 -3.13052 3.13918 -0.00580 -0.01074 3.12746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000049 0.007336 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.220350e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 2 3 4 8 14 11 19 20 14 21 22 14 23 24 9 10 12 15 13 16 12 13 17 18 1.6637 1.6295 1.8585 1.8573 1.3555 1.3913 1.0158 1.0158 1.389 1.0187 1.0184 1.3763 1.0381 1.0178 1.4059 1.4057 1.4056 1.0947 1.4057 1.0945 1.4284 1.4286 1.0961 1.0962 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 11 11 19 14 14 21 14 14 23 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 8 4 8 8 14 19 20 20 21 22 22 23 24 24 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 6 7 7 118.6015 110.0314 107.1819 110.3349 108.0852 101.085 114.38 120.9053 120.9276 118.1606 120.3674 116.6453 118.7798 116.9984 120.4288 121.1159 118.2468 119.0742 122.6502 118.5954 119.9817 121.4109 118.6134 120.1354 121.2318 120.4441 120.4207 119.1335 120.5124 119.7601 119.7273 120.491 119.758 119.7507 115.4581 127.4616 117.0594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 2 3 8 2 2 3 3 4 4 1 1 19 19 20 20 21 21 22 22 23 23 24 24 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 5 5 13 13 5 5 12 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 14 14 14 9 10 9 10 9 10 6 7 12 13 12 13 4 7 4 7 4 6 4 6 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 -38.6667 94.0617 -151.7355 151.4975 -26.6055 22.5878 -155.5152 -93.2929 88.6042 -164.8671 16.8569 -0.2495 179.265 -179.3116 0.203 -148.0646 30.3988 8.6132 -172.9234 5.205 -173.0471 -161.1768 20.5711 -178.555 0.2018 -0.5242 178.2326 178.4383 0.025 0.4231 -177.9902 0.0429 179.9132 -178.6955 1.1749 0.1592 -179.639 178.5544 -1.2438 -179.9673 0.1623 0.512 -179.3584 179.8641 -0.3378 -0.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1654999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,5,6,7,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:24SO1O1N2NNNC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s9;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459651 0.000000 1.458592 2.519475 0.000000 1.636601 2.514021 2.536195 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-0.49413 0.00123 -0.08492 0.00068 0.03012 -0.08195 -0.17935 0.09836 -0.00751 0.00164 0.56257 0.09577 -0.02655 0.62050 0.00100 0.15125 -0.05198 0.34875 0.04623 -1.05248 0.00063 -0.07309 -1.67684 0.01807 0.42202 -0.00192 -0.86086 0.20142 0.53606 -0.87349 1.42247 -0.00441 0.67486 0.29942 -0.32411 -0.01326 0.06350 -0.01489 0.66509 -0.01681 -0.51596 -0.05339 -0.00115 -0.70459 0.17603 -0.31995 0.00097 -0.02933 -0.46964 0.03062 0.00716 -0.30000 -0.05733 -0.02647 -0.00696 0.02398 0.00008 -0.01764 0.00006 -0.00871 -0.02519 -0.01247 -0.00419 -0.00527 0.00106 0.04486 -0.01293 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74089 1.22759 0.97467 1.00630 1.15986 0.39442 1.80063 1.79795 1.80072 0.20837 0.20888 0.20699 0.75559 0.72132 0.76275 0.59260 0.44585 0.25141 1.13251 0.85910 0.95164 1.01611 1.22934 1.17481 1.01103 0.46766 0.41524 0.31377 1.13251 0.85911 0.95168 1.01605 1.23733 1.16086 1.01776 0.46914 0.40678 0.31689 1.15947 0.83054 0.85135 0.77326 0.97193 1.01042 1.05534 0.16155 0.19752 0.36495 1.15903 0.83142 0.81038 0.75889 0.96091 1.20987 0.98222 0.22217 0.55325 0.21176 1.15902 0.83144 0.81818 0.71967 0.97099 0.97019 1.22820 0.16834 0.21055 0.55249 1.15903 0.83142 0.82145 0.71102 0.97206 0.97980 1.22139 0.19194 0.21646 0.54452 1.17418 0.81394 0.74503 0.49918 0.84918 0.88915 0.94752 -0.11770 0.22345 0.04857 1.17437 0.81403 0.75671 0.51856 0.91925 0.75162 0.95094 -0.00452 0.18866 0.14626 1.17437 0.81403 0.75643 0.52053 0.91953 0.75142 0.95127 -0.00055 0.18928 0.14769 1.17444 0.81406 0.77459 0.28726 0.82698 0.77645 0.96577 -0.05994 0.16039 -0.25575 1.17427 0.81413 0.74570 0.52058 0.91724 0.82306 0.92010 0.12928 0.25672 0.09795 1.17427 0.81413 0.74570 0.52028 0.91714 0.82326 0.91987 0.12936 0.25735 0.09731 1.17445 0.81473 0.78926 0.11239 0.89595 0.84361 0.78977 0.03897 0.04615 0.13955 0.51361 0.21387 0.51377 0.21423 0.51836 0.25111 0.51836 0.25130 0.49734 0.19684 0.49737 0.19684 0.49444 0.19200 0.48797 0.16978 0.48427 0.12055 0.49895 0.19946 0.2118 -4.8600 -0.0788 4.8652 -31.6310 -92.5836 -90.8708 -6.1976 -0.2579 0.0204 40.0642 -20.8885 -19.1757 -6.1976 -0.2579 0.0204 41.0891 -42.1351 -0.6061 22.2350 -70.2587 -1.4506 -52.1824 -16.5926 0.0059 0.8228 -2047.1944 -466.3316 -430.2308 -22.2147 -2.1019 -122.3052 2.0845 -0.1851 -1.5344 -614.3540 -679.7906 -192.5993 0.4447 -1.6683 -2.5883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1654999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,5,6,7,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:24SO1O1N2NNNC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s9;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.663735 0.000000 1.629485 2.831758 0.000000 1.858487 2.887948 2.866001 0.000000 6.051904 6.729691 6.723198 6.689498 0.000000 3.991661 4.529172 4.704647 2.320572 8.786994 0.000000 3.046175 2.750435 3.934081 2.449636 8.607036 2.358533 0.000000 1.857265 2.836029 2.825531 2.868919 4.194992 5.171424 4.612229 0.000000 2.810293 4.074978 3.092335 3.662516 3.730305 5.924888 5.702150 1.405947 0.000000 2.821799 3.120208 4.080619 3.622541 3.730227 5.742680 5.033324 1.405650 2.466773 0.000000 4.660679 5.388397 5.381067 5.360970 1.391265 7.521853 7.257336 2.803728 2.460611 2.460657 0.000000 4.121274 5.201064 4.473177 4.860100 2.447377 7.069866 6.940755 2.417455 1.405597 2.837529 1.428354 0.000000 4.129247 4.493186 5.204498 4.831023 2.447337 6.919260 6.403973 2.417486 2.837799 1.405669 1.428637 2.463354 0.000000 2.714944 3.143471 3.609956 1.355453 7.935840 1.388975 1.376288 4.063372 4.975109 4.642356 6.608300 6.187826 5.924851 0.000000 2.914340 4.386295 2.630008 3.712218 4.629072 5.860961 5.766673 2.171033 1.094725 3.448893 3.461685 2.185870 3.931981 4.988466 0.000000 2.936691 2.678329 4.404157 3.647184 4.627147 5.537867 4.546328 2.172247 3.449801 1.094528 3.460444 3.931520 2.183889 4.393170 4.337568 0.000000 4.979637 6.169001 5.062817 5.659017 2.688269 7.805447 7.832305 3.414183 2.169496 3.933640 2.189615 1.096124 3.457447 7.007909 2.520354 5.027568 0.000000 4.991174 5.088231 6.178047 5.615511 2.688531 7.563647 6.975404 3.414170 3.933963 2.169597 2.190182 3.457614 1.096195 6.593646 5.028065 2.517399 4.365167 0.000000 6.629490 7.453855 7.109083 7.255268 1.015831 9.354385 9.296455 4.796702 4.058491 4.557457 2.102218 2.661202 3.372742 8.551963 4.790524 5.521669 2.468314 3.701706 0.000000 6.633082 7.120870 7.453103 7.241416 1.015817 9.274180 9.019724 4.796791 4.557634 4.058605 2.102431 3.372816 2.661275 8.419065 5.523422 4.788295 3.701453 2.468699 1.742928 0.000000 4.804478 5.081834 5.601503 3.206102 9.539099 1.018666 2.611042 5.990678 6.838163 6.411999 8.296025 7.949255 7.587490 2.097026 6.836299 6.071899 8.723417 8.133735 10.154539 9.956597 0.000000 4.256111 5.093594 4.854019 2.453621 8.560749 1.018389 3.264144 5.199194 5.747558 5.855006 7.351954 6.819384 6.911401 2.057933 5.621621 5.818226 7.456854 7.606858 9.048276 9.097305 1.753196 0.000000 2.611881 1.849670 3.602136 2.677765 8.169440 3.287006 1.038090 4.167140 5.354260 4.499077 6.816529 6.570872 5.896148 2.066149 5.504624 3.938839 7.508062 6.439298 8.892921 8.551796 3.608270 4.107038 0.000000 3.987135 3.616846 4.673327 3.330587 9.623551 2.576090 1.017779 5.615310 6.670250 6.044791 8.273895 7.932404 7.415479 2.085405 6.664238 5.520441 8.801668 7.963412 10.308266 10.032268 2.527965 3.565033 1.790388 0.000000 1.3194116 0.3002511 0.2931862 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= 163 163 163 163 163 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 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= 5886 NPrTT= 29726 LenC2= 5277 LenP2D= 17253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1038.60534400376 -1038.63518622959 -0.029842225835 -1039.00775635979 -0.372570130203 -1039.05867686561 -0.050920505812 -1039.14280651178 -0.084129646174 -1039.15119573740 -0.008389225619 -1039.15323407986 -0.002038342465 -1039.15332246044 -0.000088380577 -1039.15332375295 -0.000001292507 -1039.15332484383 -0.000001090885 -1039.15306020777 0.000264636063 -1039.15306043571 -0.000000227939 -1039.15306036181 0.000000073904 -1039.15306052124 -0.000000159432 -1039.15306053066 -0.000000009425 -1039.15306053084 -0.000000000178 -1039.15306053084 0.000000000001 -1039.15306053087 -0.000000000034 -1039.15306053 18 1.036959223367e+03 -4.514431537184e+03 1.403482881695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289920. IVT= 106294 IEndB= 106294 NGot= 2818572288 MDV= 2717695689 LenX= 2717695689 LenY= 2717667024 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33343138e-02 -1.91206290e+00 -3.10210819e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.063121266 -0.089249367 0.000161271 0.036296571 0.086921675 0.152218681 0.034921788 0.091820175 -0.151350087 0.011740703 -0.093500001 -0.002886438 0.016084183 0.004029134 -0.000061696 -0.010852306 -0.016645437 -0.000121554 0.024340244 0.008420686 -0.000340645 -0.034464628 -0.014270921 0.001576076 -0.001078841 -0.002149742 -0.010839803 -0.001288539 -0.002515947 0.010363790 -0.041380464 -0.010869316 0.000101549 0.008488213 0.003149446 -0.015145010 0.008491970 0.002851718 0.015420537 0.020555884 0.023846360 0.000163277 0.005672865 0.002616099 -0.002978524 0.005649337 0.002379247 0.003269053 -0.003641353 -0.000768802 -0.004657070 -0.003682624 -0.000873799 0.004601161 -0.003467052 -0.000796131 -0.001852032 -0.003494864 -0.000844558 0.001899708 0.000986173 0.001593053 0.000085054 -0.004649981 0.000142399 -0.000009838 -0.005386657 0.002887717 0.000382403 0.003280644 0.001826311 0.000000138 0.152218681 0.035771738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.24194093287 -1039.24195228399 -0.000011351120 -1039.24194734666 0.000004937334 -1039.24195263587 -0.000005289208 -1039.24195278598 -0.000000150114 -1039.24195280604 -0.000000020054 -1039.24195281002 -0.000000003980 -1039.24195281008 -0.000000000059 -1039.24195281012 -0.000000000048 -1039.24195281010 0.000000000020 -1039.24195281 10 1.035190836489e+03 -4.432161873104e+03 1.363734868516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289920. IVT= 106294 IEndB= 106294 NGot= 2818572288 MDV= 2717695689 LenX= 2717695689 LenY= 2717667024 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -88.277385 -18.741013 -18.740092 -14.028492 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57.406772 57.393061 57.397078 57.383362 80.071719 80.073899 80.071179 80.071216 105.856086 105.852882 495.400037 1.035190836489D+03 PT2977S 2017-04-14T05:07:31.000+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 S O O N N N N C C C C C C C H H H H H H H H H H 0.943193 -0.571198 -0.568096 -0.376325 -0.699895 -0.629064 -0.649080 -0.072493 -0.215878 -0.224011 0.535765 -0.399018 -0.398677 0.355183 0.272524 0.272000 0.230530 0.230336 0.305819 0.305794 0.313563 0.342257 0.395181 0.301592 0.00000 -14.01611 -13.99783 -10.02508 -9.96704 -9.93453 -9.92117 -9.92014 -9.91352 -9.91299 -7.86814 -5.88773 -5.88664 -5.88533 -0.94988 -0.90609 -0.85572 -0.85125 -0.81065 -0.78484 -0.77833 -0.69175 -0.68948 -0.62560 -0.57194 -0.56789 -0.54324 -0.51364 -0.49353 -0.48741 -0.48702 -0.45348 -0.43776 -0.42709 -0.40786 -0.40261 -0.38765 -0.37465 -0.36457 -0.35369 -0.34898 -0.31612 -0.29028 -0.27191 -0.23930 -0.23808 -0.23171 -0.22468 -0.21810 -0.21100 -0.20138 -0.18764 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V -88.27739 -18.74101 -18.74009 -14.02849 -14.02242 -14.01611 -13.99783 -10.02508 -9.96704 -9.93453 -9.92117 -9.92014 -9.91352 -9.91299 -7.86814 -5.88773 -5.88664 -5.88533 -0.94988 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22733 0.97831 1.00463 1.14288 0.61547 1.79826 1.79556 1.79623 0.20953 0.20977 0.20821 0.70904 0.67640 0.69924 0.55364 0.46216 0.30688 1.13281 0.85901 0.96962 1.01433 1.20912 1.11794 0.94688 0.50326 0.46100 0.37233 1.13286 0.85891 0.97929 1.01370 1.23825 1.14602 0.87682 0.50637 0.45333 0.32209 1.16019 0.82989 0.90406 0.88595 0.92532 0.83005 1.03710 0.17451 0.26359 0.37827 1.15902 0.83142 0.81101 0.75767 0.96820 1.20476 0.98378 0.21384 0.53878 0.22244 1.15910 0.83135 0.82497 0.72686 1.05281 1.00147 1.09055 0.31450 0.26113 0.35563 1.15908 0.83136 0.82196 0.72777 0.98767 1.03423 1.13000 0.21353 0.29126 0.44259 1.17437 0.81399 0.74572 0.55571 0.78373 0.87518 0.93976 -0.05589 0.23099 -0.01191 1.17440 0.81406 0.75720 0.53537 0.90422 0.75394 0.95111 -0.01310 0.19190 0.15417 1.17440 0.81407 0.75684 0.52925 0.91659 0.75750 0.93539 0.03029 0.19456 0.09977 1.17447 0.81413 0.77297 0.30658 0.82798 0.77080 0.94979 -0.05405 0.16304 -0.23764 1.17431 0.81417 0.74560 0.53427 0.90852 0.82140 0.90384 0.14771 0.26089 0.07971 1.17431 0.81418 0.74555 0.53434 0.90075 0.82092 0.91203 0.11513 0.25855 0.11411 1.17453 0.81461 0.79586 0.14506 0.86745 0.83392 0.80148 0.01364 0.04645 0.15722 0.50743 0.21382 0.50847 0.21906 0.51388 0.25886 0.51398 0.25987 0.49454 0.19387 0.49463 0.19436 0.49176 0.19614 0.48643 0.17189 0.45700 0.14862 0.49235 0.19467 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 S O O N N N N C C C C C C C H H H H H H H H H H 0.865400 -0.586282 -0.527655 -0.388938 -0.690932 -0.618383 -0.639454 -0.051632 -0.223275 -0.208657 0.511942 -0.390419 -0.389872 0.349784 0.278750 0.272478 0.227254 0.226149 0.311587 0.311015 0.312102 0.341687 0.394377 0.312975 0.00000 -6.62501664e-01 -2.11102091e+00 1.00526869e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6839 -5.3657 2.5551 6.1770 -36.6298 -95.7864 -89.7722 -7.0190 6.5753 2.8910 37.4330 -21.7236 -15.7094 -7.0190 6.5753 2.8910 -31.1774 -52.5121 48.1288 13.5042 -79.3469 47.5366 -47.5188 -21.4904 13.1776 5.7088 -2309.9802 -556.2603 -553.5976 -4.2125 150.2524 -143.0281 38.7459 19.7476 43.1005 -638.8133 -669.6791 -210.7932 9.8311 5.2602 -12.2257 0 -1039.2419528 4.768E-9 8.438E-5 27.8305254,-16.1509626,-11.6795628,-5.2184483,4.8885862,2.1493519 C01 [X(C7H10N4O2S1)] -0.6625017 -2.1110209 1.0052687 @ -0.000005453 0.000165588 -0.000483566 0.000078323 0.000126009 0.000129103 -0.000023479 -0.000148424 0.000352502 0.000026125 -0.000056015 0.000012566 0.000035245 0.000007774 -0.000009643 -0.000025517 -0.000051895 0.000100469 -0.000063096 0.000030836 -0.000031111 -0.000064195 -0.000073356 -0.000020558 0.000012063 0.000014343 0.000009365 -0.000016354 0.000019322 0.000005387 -0.000048484 -0.000009899 -0.000002031 0.000014142 -0.000007593 -0.000013127 0.000028678 0.000001334 0.000015153 0.000019715 -0.000015895 -0.000076607 0.000003460 -0.000004014 -0.000006996 0.000010503 0.000006382 0.000000501 -0.000005747 -0.000012439 -0.000004032 -0.000008306 -0.000005929 0.000001212 -0.000008991 -0.000009123 0.000000715 -0.000010459 -0.000006077 -0.000002451 0.000026328 0.000035770 -0.000025941 -0.000009495 0.000046250 0.000007751 0.000052758 -0.000087869 -0.000001067 -0.000017766 0.000034921 0.000042407 204.1654999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,5,6,7,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:24SO1O1N2NNNC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s9;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005324 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H10N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1654999999999 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,5,6,7,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:24SO1O1N2NNNC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s9;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20568.inp" -scrdir="/scratch/" chk=000005324-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000459 0.000088 0.069721 0.025772 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.040590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.9942081001 168 388 168 56 56 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 0 204.1654999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,5,6,7,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:24SO1O1N2NNNC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s9;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.663735 0.000000 1.629486 2.831759 0.000000 1.858487 2.887948 2.866001 0.000000 6.051904 6.729691 6.723198 6.689498 0.000000 3.991661 4.529172 4.704648 2.320572 8.786995 0.000000 3.046174 2.750436 3.934081 2.449635 8.607036 2.358532 0.000000 1.857265 2.836029 2.825531 2.868918 4.194993 5.171423 4.612228 0.000000 2.810293 4.074978 3.092335 3.662516 3.730305 5.924889 5.702150 1.405947 0.000000 2.821799 3.120207 4.080619 3.622540 3.730227 5.742680 5.033324 1.405650 2.466772 0.000000 4.660679 5.388398 5.381068 5.360971 1.391265 7.521854 7.257335 2.803728 2.460612 2.460657 0.000000 4.121274 5.201064 4.473177 4.860101 2.447377 7.069866 6.940755 2.417455 1.405597 2.837529 1.428355 0.000000 4.129247 4.493186 5.204498 4.831023 2.447337 6.919260 6.403972 2.417487 2.837799 1.405669 1.428638 2.463355 0.000000 2.714944 3.143472 3.609957 1.355453 7.935840 1.388974 1.376287 4.063373 4.975109 4.642357 6.608301 6.187827 5.924852 0.000000 2.914340 4.386295 2.630008 3.712218 4.629072 5.860961 5.766673 2.171033 1.094725 3.448892 3.461685 2.185869 3.931981 4.988466 0.000000 2.936690 2.678329 4.404156 3.647184 4.627147 5.537867 4.546327 2.172247 3.449801 1.094528 3.460444 3.931520 2.183889 4.393170 4.337567 0.000000 4.979638 6.169001 5.062818 5.659018 2.688269 7.805447 7.832305 3.414183 2.169496 3.933640 2.189615 1.096124 3.457448 7.007910 2.520353 5.027568 0.000000 4.991174 5.088231 6.178047 5.615511 2.688531 7.563647 6.975403 3.414170 3.933962 2.169597 2.190181 3.457614 1.096195 6.593646 5.028064 2.517399 4.365167 0.000000 6.629489 7.453855 7.109083 7.255267 1.015831 9.354385 9.296454 4.796702 4.058491 4.557456 2.102218 2.661202 3.372742 8.551963 4.790524 5.521669 2.468314 3.701705 0.000000 6.633081 7.120870 7.453103 7.241416 1.015816 9.274180 9.019724 4.796791 4.557633 4.058605 2.102430 3.372815 2.661275 8.419065 5.523421 4.788294 3.701453 2.468699 1.742927 0.000000 4.804477 5.081835 5.601504 3.206102 9.539100 1.018666 2.611042 5.990678 6.838163 6.411999 8.296025 7.949254 7.587490 2.097025 6.836298 6.071898 8.723417 8.133735 10.154539 9.956597 0.000000 4.256110 5.093594 4.854019 2.453621 8.560749 1.018389 3.264144 5.199193 5.747559 5.855006 7.351954 6.819384 6.911401 2.057933 5.621621 5.818226 7.456855 7.606858 9.048276 9.097305 1.753195 0.000000 2.611880 1.849670 3.602136 2.677765 8.169440 3.287006 1.038090 4.167140 5.354260 4.499077 6.816529 6.570872 5.896148 2.066149 5.504624 3.938839 7.508063 6.439298 8.892921 8.551796 3.608271 4.107038 0.000000 3.987135 3.616846 4.673327 3.330588 9.623551 2.576090 1.017779 5.615310 6.670250 6.044791 8.273895 7.932405 7.415479 2.085406 6.664238 5.520440 8.801669 7.963412 10.308266 10.032268 2.527966 3.565034 1.790388 0.000000 C7H10N4O2S 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 0 204.1654999999999 AuxInfo=1/0/N:12,13,9,10,11,8,14,5,6,7,4,2,3,1/E:(1,2)(3,4)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.1,13.1/rA:24SO1O1N2NNNC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s9s11;s10s11;s4s6s7;s9;s10;s12;s13;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3194116 0.3002510 0.2931861 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= 5886 NPrTT= 29726 LenC2= 5277 LenP2D= 17253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.40D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1038.66426729524 -1038.27345383676 0.390813458479 -1038.41617344827 -0.142719611503 -1038.33334442748 0.082829020791 -1039.16779832823 -0.834453900757 -1039.09728878346 0.070509544773 -1039.22065237331 -0.123363589846 -1039.23989721783 -0.019244844521 -1039.24187899450 -0.001981776674 -1039.24208534200 -0.000206347500 -1039.24209455264 -0.000009210635 -1039.24209780953 -0.000003256894 -1039.24200110909 0.000096700442 -1039.24200124034 -0.000000131248 -1039.24200114342 0.000000096915 -1039.24200128332 -0.000000139893 -1039.24200132129 -0.000000037970 -1039.24200132264 -0.000000001355 -1039.24200132281 -0.000000000173 -1039.24200132291 -0.000000000095 -1039.24200132289 0.000000000014 -1039.24200132 21 1.035190622184e+03 -4.432161523188e+03 1.363734691581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103290196. IVT= 106570 IEndB= 106570 NGot= 2818572288 MDV= 2717695413 LenX= 2717695413 LenY= 2717666748 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= 14196 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 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= 8.36D-15 1.33D-09 XBig12= 4.38D+02 1.33D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 1.68D+02 2.52D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 6.43D-01 1.38D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 4.18D-04 2.13D-03. 58 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 9.06D-08 3.44D-05. 11 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 1.27D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 1.93D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.153 -0.990 104.714 6.517 -11.258 113.641 365.711 6.614 234.405 27.467 -42.064 273.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT821.500S 2017-04-14T05:08:51.000+02:00 -88.27740 -18.74102 -18.74010 -14.02849 -14.02242 -14.01610 -13.99783 -10.02507 -9.96704 -9.93453 -9.92117 -9.92014 -9.91352 -9.91299 -7.86815 -5.88774 -5.88665 -5.88534 -0.94988 -0.90608 -0.85572 -0.85125 -0.81065 -0.78484 -0.77833 -0.69176 -0.68948 -0.62560 -0.57195 -0.56789 -0.54324 -0.51364 -0.49353 -0.48741 -0.48703 -0.45348 -0.43776 -0.42709 -0.40786 -0.40262 -0.38765 -0.37465 -0.36457 -0.35369 -0.34898 -0.31613 -0.29029 -0.27191 -0.23930 -0.23808 -0.23171 -0.22469 -0.21810 -0.21100 -0.20138 -0.18764 -0.06497 -0.04741 -0.04578 -0.01850 0.01289 0.01834 0.04381 0.04993 0.05101 0.08890 0.09469 0.10060 0.10673 0.11204 0.14938 0.15128 0.15895 0.17018 0.17218 0.18663 0.21378 0.21778 0.25392 0.26954 0.27728 0.28817 0.29615 0.30422 0.32568 0.33197 0.33883 0.34253 0.35100 0.37358 0.37945 0.38403 0.39228 0.39736 0.40194 0.40720 0.41854 0.42959 0.43150 0.43559 0.44985 0.46366 0.47266 0.48058 0.49692 0.50179 0.51881 0.52947 0.56113 0.59796 0.61335 0.61912 0.62109 0.62913 0.64590 0.67064 0.68299 0.71608 0.71705 0.73875 0.75273 0.78786 0.78888 0.80949 0.82219 0.85621 0.87262 0.89118 0.89436 0.90772 0.93162 0.94951 0.96749 0.98707 0.99932 1.02219 1.04070 1.09235 1.10857 1.12307 1.16905 1.18822 1.22276 1.32896 1.35050 1.38171 1.41279 1.42963 1.46147 1.57361 5.08820 5.12787 5.18774 7.40725 22.27056 22.33991 22.52469 22.56601 22.62144 22.69402 22.76803 31.40519 31.47575 31.47917 31.51404 41.44564 41.47391 191.65285 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 S O O N N N N C C C C C C C H H H H H H H H H H 0.865048 -0.586166 -0.527512 -0.388844 -0.690912 -0.618397 -0.639447 -0.051694 -0.223184 -0.208672 0.511978 -0.390390 -0.389980 0.349783 0.278755 0.272460 0.227265 0.226165 0.311585 0.311008 0.312100 0.341686 0.394395 0.312971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N N N N C C C C C C C 0.865048 -0.586166 -0.527512 -0.388844 -0.068319 0.035388 0.067919 -0.051694 0.055571 0.063788 0.511978 -0.163125 -0.163815 0.349783 0.00000 -6.94888822e-01 -2.28128857e+00 -4.69011705e-01 2.18152623e+02 -9.89776773e-01 1.04714232e+02 6.51716318e+00 -1.12578616e+01 1.13641097e+02 -2.1551 -0.0020 -0.0014 0.0010 5.0392 10.3888 30.8029 44.3835 64.0637 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 30.7694 44.3365 64.0547 115.4147 132.9262 159.6187 217.8883 249.7476 270.1237 277.3842 304.2668 340.9610 370.4189 400.0137 403.2122 409.6636 413.0755 414.7861 437.9558 476.5879 516.7083 531.3183 545.8081 612.2109 617.4453 624.1712 677.3318 722.5431 759.0189 808.6603 815.6081 830.2478 834.0705 905.2783 951.4410 963.7466 973.7293 985.3668 1020.6554 1059.5271 1067.5658 1116.7448 1128.1593 1181.2826 1297.3842 1318.0877 1399.7795 1432.5171 1475.3253 1490.7661 1512.2750 1589.9318 1603.1540 1616.2939 1639.1865 1647.1561 3131.5986 3133.8054 3162.2593 3165.0233 3234.9212 3532.2573 3564.8742 3622.2496 3682.4775 3704.2971 4.0009 5.6130 4.9629 5.7447 6.8082 6.1605 6.3757 6.7687 7.5706 6.6080 4.9161 3.7960 1.4024 1.0598 1.9935 2.3533 2.8513 2.3696 2.3772 1.8800 2.2936 2.5115 1.4481 5.1849 5.8882 6.8952 8.8250 2.9933 9.3344 4.5981 1.2707 1.1928 1.8464 17.3657 1.3677 1.3589 5.2933 4.6076 1.4275 2.4946 1.4758 1.5888 1.1935 1.1184 1.2953 2.6855 5.8935 3.6497 4.1818 2.9663 2.6760 7.4496 1.2441 4.6230 1.3161 1.2526 1.0892 1.0891 1.0951 1.0964 1.0668 1.0451 1.0451 1.0871 1.1035 1.1040 0.0022 0.0065 0.0120 0.0451 0.0709 0.0925 0.1783 0.2487 0.3255 0.2996 0.2682 0.2600 0.1134 0.0999 0.1910 0.2327 0.2867 0.2402 0.2686 0.2516 0.3608 0.4177 0.2542 1.1450 1.3226 1.5827 2.3854 0.9207 3.1684 1.7716 0.4980 0.4844 0.7568 8.3851 0.7294 0.7436 2.9570 2.6358 0.8762 1.6500 0.9910 1.1674 0.8950 0.9195 1.2846 2.7490 6.8036 4.4127 5.3628 3.8841 3.6058 11.0953 1.8840 7.1156 2.0835 2.0024 6.2937 6.3016 6.4520 6.4710 6.5775 7.6829 7.8253 8.4035 8.8169 8.9254 1.1246 8.0853 2.9354 1.5435 1.5319 3.9919 2.1759 16.5695 11.4978 0.8272 38.3979 17.1143 100.2959 22.8020 88.2749 97.3727 3.3495 198.1819 68.1539 133.1274 47.2363 194.6175 123.7449 61.2505 22.7662 0.3450 19.1423 2.1810 88.4197 12.6444 0.7053 159.0159 83.6719 106.0502 1.0976 0.1824 10.8305 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