Gaussian 09 GINC-KIMIK2064 CBGUSER 000266106 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 174.13779999999997 0 1 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s1;s4;s5;s1s2;s6s7;s4;s5;s6;s1s3;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32022.inp" -scrdir="/scratch/" chk=000266106.chk nprocshared=4 mem=3GB #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 000266106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 13 13 14 4 7 12 3 7 12 5 9 6 10 8 11 8 15 13 16 14 17 18 19 20 21 14 22 23 1.4144 1.4356 1.4171 1.3445 1.3652 1.3565 1.421 1.414 1.4662 1.4155 1.3619 1.4926 1.4325 1.0923 1.3849 1.089 1.3859 1.0913 1.1002 1.1004 1.1004 1.0755 1.4094 1.091 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 2 1 1 5 4 4 6 5 5 8 1 1 2 6 6 7 4 4 13 5 5 14 6 6 6 18 18 19 1 1 3 9 9 14 10 10 13 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 12 12 7 12 5 9 9 6 10 10 8 11 11 2 8 8 7 15 15 13 16 16 14 17 17 18 19 20 19 20 20 3 21 21 14 22 22 13 23 23 122.0559 133.0481 104.8959 108.9561 110.4336 117.5469 120.8978 121.5553 120.3809 117.2601 122.3589 120.7201 119.0251 120.2548 107.8038 118.9926 133.2036 120.3035 123.1595 116.537 119.2347 120.179 120.5863 121.2326 119.344 119.4234 112.5323 111.542 111.5399 106.558 106.5581 107.7932 107.9106 124.9406 127.1488 120.2684 120.1519 119.5797 120.4488 120.1863 119.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 12 12 4 4 12 12 4 4 7 7 7 3 3 2 2 1 1 9 9 1 1 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 5 8 8 8 1 1 2 2 4 4 16 16 5 5 17 17 9 9 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 4 4 4 4 7 7 7 7 12 12 12 12 3 7 7 12 12 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 5 9 5 9 2 8 2 8 3 21 3 21 12 1 8 1 21 6 10 6 10 13 16 13 16 8 11 8 11 14 17 14 17 7 15 7 15 18 19 20 18 19 20 6 15 6 15 14 22 14 22 13 23 13 23 10 23 10 23 0.0014 -179.9978 -179.9979 0.0029 -179.9992 -0.0017 0.0003 179.9978 179.991 0.0023 -0.0084 -179.9972 -0.0138 0.008 -179.9889 0.0139 -179.9977 0.0007 -179.9979 179.9999 0.0013 179.9979 -0.0033 -0.0012 179.9975 -0.0026 179.9965 179.9959 -0.005 -0.0007 179.9995 -179.9992 0.0009 0.0024 -179.9993 -179.9967 0.0016 179.9861 60.2845 -60.3136 -0.0147 -119.7164 119.6855 -0.0002 -179.9987 179.9965 -0.0019 0.0005 -179.9998 -179.9982 0.0014 0.0 179.9997 179.9998 -0.0005 0.0001 -179.9996 -179.9996 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4965 LenP2D= 17562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.80D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00863 0.01413 0.01457 0.01528 0.01571 0.01636 0.01647 0.01734 0.01777 0.02004 0.02025 0.02041 0.02047 0.02088 0.02116 0.02140 0.02192 0.02211 0.07212 0.07280 0.15308 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16040 0.16257 0.18610 0.22012 0.22590 0.23822 0.24473 0.24972 0.25000 0.25303 0.25956 0.28796 0.33561 0.33633 0.33713 0.33811 0.34563 0.34660 0.34719 0.34846 0.34944 0.35048 0.36646 0.37812 0.38593 0.40544 0.40692 0.41420 0.42618 0.42900 0.44947 0.46734 0.49014 0.49379 0.52620 0.53081 RFO step: Lambda=-1.24746973D-05. 1 2 3 0.00098250 0.00000125 0.00000000 0.00000153 0.00000075 0.00000075 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66822 2.67412 2.63513 2.67822 2.57951 2.55657 2.71862 2.67588 2.77433 2.69679 2.62069 2.86329 2.70257 2.06483 2.65607 2.06837 2.65336 2.06767 2.08252 2.09144 2.09144 2.05069 2.68304 2.06912 2.06894 2.13300 2.31838 1.83181 1.86266 1.88506 2.05084 2.11644 2.11590 2.10652 2.04597 2.13070 2.07974 2.09660 2.10685 1.91891 2.09049 2.27379 2.10578 2.12661 2.05079 2.09205 2.09854 2.09260 2.12225 2.07643 2.08451 1.93116 1.94685 1.94685 1.88266 1.88266 1.87069 1.92634 2.18340 2.17345 2.09566 2.08962 2.09790 2.09453 2.09558 2.09307 0.00000 3.14153 -3.14132 0.00020 3.14158 -0.00003 -0.00022 3.14136 -3.14086 -0.00024 0.00097 3.14159 0.00116 -0.00056 3.14104 -0.00133 3.14122 0.00001 3.14154 -3.14152 0.00001 -3.14156 0.00005 -0.00004 3.14157 0.00000 3.14156 -3.14153 0.00003 0.00002 -3.14157 3.14154 -0.00004 -0.00002 3.14159 -3.14158 0.00003 3.14158 1.04567 -1.04569 -0.00004 -2.09595 2.09586 0.00003 -3.14157 -3.14157 0.00000 0.00003 -3.14158 -3.14158 0.00000 -0.00002 -3.14159 3.14156 -0.00001 0.00000 3.14157 -3.14158 -0.00001 0.00009 0.00065 0.00049 0.00121 -0.00092 -0.00065 -0.00042 -0.00009 0.00024 -0.00031 -0.00094 -0.00036 0.00053 -0.00002 -0.00030 -0.00009 -0.00018 -0.00005 0.00000 -0.00008 -0.00009 -0.00003 -0.00023 -0.00004 -0.00008 0.00010 -0.00013 0.00003 -0.00045 0.00054 -0.00005 -0.00010 0.00015 -0.00005 -0.00002 0.00007 0.00039 -0.00034 -0.00004 0.00030 -0.00037 0.00007 -0.00002 0.00024 -0.00022 -0.00015 0.00005 0.00010 -0.00005 0.00007 -0.00002 0.00025 0.00004 0.00004 -0.00018 -0.00018 0.00001 -0.00041 0.00000 0.00041 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00000 -0.00007 0.00004 0.00003 0.00008 0.00002 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 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 -0.00046 0.00019 0.00335 -0.00036 -0.00055 -0.00014 -0.00048 -0.00005 -0.00037 -0.00023 -0.00010 0.00030 -0.00015 -0.00009 -0.00011 -0.00023 -0.00004 -0.00026 -0.00021 -0.00022 -0.00015 -0.00054 -0.00013 -0.00012 0.00008 0.00015 -0.00023 -0.00037 -0.00114 -0.00021 0.00031 -0.00010 0.00007 -0.00002 -0.00006 0.00017 0.00005 -0.00022 0.00068 0.00011 -0.00079 -0.00022 0.00009 0.00013 0.00006 0.00024 -0.00030 0.00011 0.00002 -0.00013 0.00009 -0.00017 -0.00016 0.00009 0.00009 0.00007 0.00106 0.00010 -0.00116 0.00006 -0.00027 0.00021 -0.00011 -0.00014 0.00025 0.00000 -0.00001 0.00007 0.00005 0.00000 -0.00001 -0.00005 -0.00006 0.00018 -0.00006 0.00024 0.00000 0.00029 -0.00014 -0.00013 -0.00033 -0.00010 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00009 0.00001 -0.00005 0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00013 0.00176 0.00087 0.00251 -0.00194 -0.00124 -0.00083 -0.00003 0.00067 -0.00053 -0.00163 -0.00085 0.00138 0.00001 -0.00034 -0.00015 -0.00007 -0.00010 0.00013 -0.00011 -0.00011 0.00014 -0.00023 -0.00002 -0.00015 0.00072 -0.00092 0.00019 -0.00230 0.00267 -0.00010 -0.00056 0.00066 -0.00042 -0.00004 0.00046 0.00115 -0.00125 0.00009 0.00134 -0.00131 -0.00003 -0.00005 0.00146 -0.00142 -0.00066 0.00011 0.00055 -0.00030 0.00040 -0.00010 0.00122 0.00042 0.00039 -0.00124 -0.00124 0.00031 -0.00190 -0.00050 0.00241 0.00011 -0.00002 -0.00009 0.00023 -0.00004 -0.00018 -0.00004 0.00022 -0.00105 -0.00079 0.00011 0.00013 0.00088 0.00090 -0.00259 0.00086 -0.00347 -0.00003 -0.00400 0.00187 0.00184 0.00470 0.00128 -0.00005 0.00017 -0.00031 -0.00009 -0.00011 -0.00015 0.00015 0.00012 0.00005 0.00016 -0.00018 -0.00007 -0.00004 -0.00005 0.00019 0.00017 0.00005 0.00001 -0.00006 -0.00010 -0.00005 0.00042 -0.00053 0.00006 0.00053 -0.00041 -0.00014 -0.00010 -0.00011 -0.00007 -0.00009 -0.00004 -0.00006 0.00000 0.00009 0.00001 0.00011 0.00002 -0.00003 0.00006 -0.00008 0.00001 0.00054 0.00129 0.00106 0.00586 -0.00230 -0.00178 -0.00097 -0.00051 0.00063 -0.00090 -0.00186 -0.00095 0.00169 -0.00014 -0.00043 -0.00026 -0.00030 -0.00014 -0.00014 -0.00032 -0.00033 -0.00001 -0.00077 -0.00015 -0.00027 0.00080 -0.00076 -0.00004 -0.00267 0.00153 -0.00031 -0.00025 0.00056 -0.00035 -0.00005 0.00040 0.00133 -0.00119 -0.00013 0.00203 -0.00120 -0.00082 -0.00027 0.00156 -0.00129 -0.00060 0.00035 0.00025 -0.00019 0.00042 -0.00023 0.00131 0.00025 0.00023 -0.00115 -0.00115 0.00038 -0.00085 -0.00040 0.00124 0.00016 -0.00029 0.00012 0.00012 -0.00018 0.00006 -0.00004 0.00020 -0.00098 -0.00074 0.00011 0.00012 0.00083 0.00084 -0.00241 0.00080 -0.00323 -0.00003 -0.00372 0.00172 0.00171 0.00437 0.00118 -0.00004 0.00016 -0.00028 -0.00008 -0.00011 -0.00014 0.00014 0.00011 0.00004 0.00014 -0.00017 -0.00007 -0.00004 -0.00005 0.00017 0.00016 0.00004 0.00000 -0.00006 -0.00010 -0.00003 0.00037 -0.00044 0.00008 0.00048 -0.00033 -0.00012 -0.00008 -0.00011 -0.00007 -0.00009 -0.00004 -0.00005 -0.00001 0.00009 0.00001 0.00010 0.00002 -0.00003 0.00006 -0.00007 0.00001 2.66876 2.67542 2.63619 2.68408 2.57721 2.55478 2.71765 2.67537 2.77496 2.69588 2.61883 2.86234 2.70426 2.06469 2.65564 2.06812 2.65305 2.06753 2.08239 2.09112 2.09111 2.05067 2.68227 2.06897 2.06867 2.13380 2.31761 1.83177 1.85999 1.88659 2.05053 2.11619 2.11646 2.10617 2.04592 2.13110 2.08107 2.09540 2.10671 1.92093 2.08928 2.27297 2.10551 2.12817 2.04951 2.09145 2.09889 2.09285 2.12206 2.07685 2.08428 1.93246 1.94710 1.94708 1.88151 1.88151 1.87107 1.92549 2.18300 2.17470 2.09583 2.08933 2.09803 2.09465 2.09540 2.09313 -0.00003 -3.14145 3.14088 -0.00054 -3.14149 0.00010 0.00061 -3.14098 3.13992 0.00056 -0.00227 3.14156 -0.00256 0.00116 -3.14043 0.00303 -3.14078 -0.00004 -3.14149 3.14139 -0.00007 3.14152 -0.00009 0.00011 -3.14151 0.00004 -3.14148 3.14149 -0.00004 -0.00002 3.14156 -3.14147 0.00011 0.00002 3.14159 3.14154 -0.00007 3.14155 1.04604 -1.04613 0.00003 -2.09548 2.09553 -0.00009 3.14153 3.14150 -0.00007 -0.00006 3.14157 3.14155 -0.00001 0.00006 -3.14159 -3.14152 0.00002 -0.00002 -3.14156 3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001213 0.000236 0.004587 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200168e-05 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 1 1 2 2 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 13 13 14 4 7 12 3 7 12 5 9 6 10 8 11 8 15 13 16 14 17 18 19 20 21 14 22 23 1.412 1.4151 1.3944 1.4173 1.365 1.3529 1.4386 1.416 1.4681 1.4271 1.3868 1.5152 1.4301 1.0927 1.4055 1.0945 1.4041 1.0942 1.102 1.1067 1.1067 1.0852 1.4198 1.0949 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0012|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 7 3 2 1 1 5 4 4 6 5 5 8 1 1 2 6 6 7 4 4 13 5 5 14 6 6 6 18 18 19 1 1 3 9 9 14 10 10 13 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 12 12 7 12 5 9 9 6 10 10 8 11 11 2 8 8 7 15 15 13 16 16 14 17 17 18 19 20 19 20 20 3 21 21 14 22 22 13 23 23 122.2118 132.8331 104.9551 106.7225 108.0063 117.5047 121.263 121.2323 120.6946 117.2256 122.0798 119.1605 120.1262 120.7133 109.9452 119.776 130.2788 120.6524 121.8457 117.5019 119.8655 120.2373 119.8972 121.5961 118.9705 119.4334 110.647 111.5462 111.5465 107.8686 107.8684 107.1825 110.3709 125.0994 124.5297 120.0726 119.7265 120.2009 120.0079 120.0681 119.9239 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 12 12 4 4 12 12 4 4 7 7 7 3 3 2 2 1 1 9 9 1 1 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 5 8 8 8 1 1 2 2 4 4 16 16 5 5 17 17 9 9 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 4 4 4 4 7 7 7 7 12 12 12 12 3 7 7 12 12 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 5 9 5 9 2 8 2 8 3 21 3 21 12 1 8 1 21 6 10 6 10 13 16 13 16 8 11 8 11 14 17 14 17 7 15 7 15 18 19 20 18 19 20 6 15 6 15 14 22 14 22 13 23 13 23 10 23 10 0.0003 -180.0037 180.0156 0.0116 -180.0007 -0.0015 -0.0123 -180.0131 180.0419 -0.0137 0.0553 179.9997 0.0664 -0.0323 -180.0315 -0.0764 -180.0212 0.0005 -180.0032 180.0044 0.0008 180.0021 0.0029 -0.002 -180.0012 0.0 -180.0019 180.0038 0.0019 0.0009 180.0013 -180.0028 -0.0024 -0.0013 179.9996 180.0007 0.0016 179.9994 59.9127 -59.9138 -0.0025 -120.0893 120.0842 0.002 180.0012 180.001 0.0002 0.0016 180.0007 180.0007 -0.0001 -0.0013 -179.9999 -180.0018 -0.0004 0.0001 -180.0013 180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13779999999997 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s1;s4;s5;s1s2;s6s7;s4;s5;s6;s1s3;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263423 0.000000 2.242914 1.344493 0.000000 1.414384 3.608580 3.638863 0.000000 2.424580 4.173921 4.600260 1.420967 0.000000 2.816640 3.747221 4.576070 2.505262 1.466218 0.000000 1.435555 1.365208 2.205440 2.493308 2.833791 2.423957 0.000000 2.471136 2.567815 3.620232 2.881090 2.458561 1.361853 1.432534 0.000000 2.460484 4.715964 4.400932 1.414031 2.474196 3.811105 3.785379 4.295121 0.000000 3.705225 5.584529 5.934718 2.421826 1.415477 2.524869 4.249074 3.758119 2.809799 0.000000 4.308908 5.038062 5.995149 3.856010 2.549800 1.492637 3.798477 2.476085 5.023977 2.950061 0.000000 1.417133 2.218368 1.356485 2.597146 3.808434 4.198354 2.261639 3.619201 3.112932 5.007803 5.688730 0.000000 3.714962 5.974073 5.764584 2.414626 2.834045 4.300044 4.907930 5.117229 1.384940 2.426253 5.206124 4.494316 0.000000 4.200139 6.337554 6.416412 2.786004 2.440991 3.793806 5.093653 4.899547 2.423278 1.385852 4.335769 5.282756 1.409413 0.000000 3.439656 2.855227 4.115876 3.971911 3.473517 2.162213 2.154892 1.092328 5.385767 4.680707 2.737178 4.414779 6.195612 5.900243 0.000000 2.701513 4.792372 4.174235 2.175658 3.456808 4.679827 4.134012 4.932442 1.088966 3.898755 5.988945 2.818055 2.153766 3.415037 5.995944 0.000000 4.589064 6.252777 6.767006 3.416102 2.169936 2.750081 4.888693 4.103853 3.901019 1.091338 2.575492 5.951271 3.411674 2.144201 4.856679 4.989984 0.000000 4.854623 5.099751 6.222651 4.670083 3.489436 2.167266 4.036166 2.605332 5.938423 4.041212 1.100213 6.149566 6.241641 5.426783 2.398193 6.841741 3.656463 0.000000 4.814649 5.698417 6.592723 4.204039 2.862271 2.155266 4.444426 3.208810 5.232603 2.930023 1.100440 6.199835 5.240619 4.245886 3.500540 6.236012 2.370500 1.763947 0.000000 4.814575 5.698163 6.592459 4.204115 2.862443 2.155243 4.444245 3.208614 5.232762 2.930450 1.100444 6.199711 5.240919 4.246305 3.500248 6.236111 2.371098 1.763951 1.778214 0.000000 2.215996 3.257214 2.181428 3.002406 4.373769 5.021378 3.304257 4.607440 3.013618 5.390297 6.509678 1.075462 4.365240 5.391210 5.458097 2.358704 6.414753 7.067409 6.956611 6.956515 0.000000 4.606614 6.865904 6.505681 3.409318 3.924907 5.390977 5.885576 6.185853 2.150848 3.408590 6.266495 5.177972 1.090973 2.166731 7.269465 2.487040 4.302269 7.314867 6.252594 6.252911 4.843555 0.000000 5.290053 7.418047 7.504147 3.875882 3.427871 4.673956 6.157462 5.867446 3.403720 2.151154 4.964029 6.355266 2.163543 1.089916 6.823281 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0.84195 0.43018 -0.12391 -1.74450 0.02278 0.49000 0.19491 0.18161 0.00183 0.32746 2.01898 1.65725 -0.26029 2.03600 -0.34373 -2.03223 0.18563 1.23747 0.38005 1.30990 -2.32734 0.43339 -0.02851 0.03844 0.04564 -0.02131 -0.09598 0.10111 0.02543 -0.03760 -0.03963 -0.03266 0.06938 -0.03971 -0.03199 0.00421 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15925 0.83094 0.83408 0.73837 0.99134 0.99835 1.08589 0.14776 0.13912 0.42118 1.15997 0.83002 0.90740 0.78823 1.04290 0.92793 0.89029 0.20514 0.05530 0.28797 1.16000 0.83004 0.90965 0.79758 1.11574 0.88609 0.84935 0.24775 0.01129 0.28631 1.17431 0.81385 0.76042 0.33939 0.80614 0.96369 0.82577 0.03607 -0.15487 0.19295 1.17429 0.81379 0.75092 0.47158 0.92977 0.90415 0.79770 -0.10897 -0.15906 0.21491 1.17436 0.81394 0.75864 0.33376 0.93125 0.90056 0.76483 -0.11547 -0.19435 0.21700 1.17444 0.81391 0.78304 0.29835 0.85186 0.85789 0.84635 0.06173 -0.05827 0.21680 1.17431 0.81401 0.74959 0.55576 0.93937 0.92487 0.78335 0.05017 0.21253 0.22822 1.17431 0.81404 0.75050 0.52548 0.93667 0.92484 0.78402 0.06933 0.12302 0.24354 1.17434 0.81397 0.75204 0.56483 0.92282 0.95306 0.75710 0.06594 0.12500 0.24642 1.17415 0.81428 0.72218 0.73686 0.93200 0.89084 0.92961 0.24061 0.17750 0.21270 1.17439 0.81422 0.78019 0.41988 0.79505 0.92498 0.86163 0.09871 0.12796 0.23637 1.17439 0.81410 0.75612 0.53671 0.92770 0.94223 0.74988 0.00269 0.09067 0.23303 1.17436 0.81409 0.75319 0.53243 0.94945 0.91848 0.75956 0.15929 -0.03340 0.23742 0.51034 0.22890 0.51713 0.23939 0.51834 0.22730 0.51138 0.24625 0.50966 0.25346 0.50966 0.25344 0.51297 0.21658 0.51667 0.24347 0.51755 0.24494 -7.0842 0.1973 -0.0004 7.0869 -98.1315 -65.6019 -84.6753 1.4150 -0.0009 -0.0004 -15.3286 17.2010 -1.8724 1.4150 -0.0009 -0.0004 -129.6964 -12.3594 -0.0221 -7.3264 4.7435 -0.0128 8.0177 -0.3319 -0.0068 0.0000 -2343.8799 -1127.4558 -96.1430 90.2088 -0.0673 38.9492 0.0096 -0.0479 0.0042 -537.1029 -382.3702 -245.0650 0.0032 -0.0133 -2.4101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s1;s4;s5;s1s2;s6s7;s4;s5;s6;s1s3;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276744 0.000000 2.255691 1.417254 0.000000 1.411960 3.615799 3.645480 0.000000 2.437106 4.180810 4.631089 1.438632 0.000000 2.840140 3.756466 4.629739 2.526120 1.468113 0.000000 1.415085 1.365017 2.232751 2.475118 2.831758 2.447624 0.000000 2.461263 2.536287 3.642883 2.878331 2.462256 1.386810 1.430140 0.000000 2.464534 4.734939 4.401872 1.416014 2.487427 3.828377 3.770081 4.294345 0.000000 3.726185 5.603270 5.971521 2.446370 1.427078 2.533246 4.258329 3.778587 2.826328 0.000000 4.355240 5.056162 6.068222 3.907611 2.585364 1.515190 3.842780 2.522989 5.072776 2.988237 0.000000 1.394450 2.241491 1.352877 2.572023 3.798767 4.200299 2.228319 3.588394 3.100555 5.006715 5.712312 0.000000 3.741594 6.012592 5.789162 2.441879 2.861887 4.329913 4.916993 5.141068 1.405532 2.445678 5.265858 4.502594 0.000000 4.233792 6.376651 6.457169 2.822118 2.471371 3.822441 5.113439 4.933583 2.447717 1.404095 4.392022 5.295114 1.419804 0.000000 3.432912 2.818124 4.145911 3.969752 3.472813 2.171682 2.163886 1.092659 5.385637 4.696139 2.762703 4.390057 6.218610 5.931269 0.000000 2.712581 4.823700 4.170327 2.182680 3.477799 4.707075 4.124696 4.936757 1.094536 3.920860 6.045652 2.817815 2.169597 3.439621 6.001807 0.000000 4.609853 6.266055 6.807453 3.441115 2.178614 2.751738 4.901043 4.127432 3.920454 1.094165 2.601778 5.949760 3.434429 2.163008 4.873767 5.014975 0.000000 4.862721 5.069872 6.256388 4.690467 3.502531 2.165136 4.045364 2.617038 5.961334 4.074282 1.102023 6.133814 6.286501 5.477964 2.392611 6.869364 3.692645 0.000000 4.867640 5.725470 6.671417 4.262531 2.903290 2.179996 4.493440 3.260137 5.287994 2.971648 1.106741 6.230546 5.304151 4.304071 3.533710 6.299044 2.399565 1.785439 0.000000 4.867619 5.725444 6.671595 4.262524 2.903303 2.180001 4.493418 3.260112 5.287962 2.971643 1.106742 6.230438 5.304119 4.304050 3.533677 6.299004 2.399563 1.785439 1.781418 0.000000 2.205061 3.288640 2.161534 2.982020 4.372017 5.032457 3.281245 4.588321 2.998031 5.393405 6.544276 1.085176 4.368443 5.402116 5.444350 2.347397 6.419100 7.064582 6.997803 6.997685 0.000000 4.628574 6.902163 6.517578 3.433470 3.956814 5.424838 5.890608 6.209640 2.168087 3.437874 6.333175 5.182048 1.094929 2.186030 7.293066 2.494030 4.337904 7.367184 6.324483 6.324442 4.839154 0.000000 5.328617 7.460487 7.549881 3.916953 3.459840 4.701910 6.181471 5.905330 3.437807 2.170385 5.016173 6.374292 2.182978 1.094838 6.857405 4.341360 2.490332 6.118196 4.793343 4.793316 6.428857 2.516750 0.000000 1.1501456 0.6610112 0.4208825 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5253 NPrTT= 27349 LenC2= 4959 LenP2D= 17523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.08D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.833290834166 -587.843178918355 -0.009888084188 -587.972469494095 -0.129290575740 -587.987431763425 -0.014962269331 -588.019999846241 -0.032568082816 -588.022636095085 -0.002636248844 -588.022947136070 -0.000311040985 -588.022972399447 -0.000025263377 -588.022980088715 -0.000007689268 -588.022863837028 0.000116251687 -588.022863932477 -0.000000095449 -588.022864083443 -0.000000150967 -588.022864243750 -0.000000160306 -588.022864262681 -0.000000018931 -588.022864263785 -0.000000001104 -588.022864263864 -0.000000000079 -588.022864263878 -0.000000000014 -588.022864263885 -0.000000000007 -588.022864264 18 5.855707126242e+02 -2.998590003627e+03 1.008851337212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78713452e+00 7.76242596e-02 -1.61506297e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008069424 -0.001309652 0.000006658 -0.000575024 0.047131826 -0.000018217 0.007983071 -0.046603868 0.000027672 0.012550446 -0.007496283 0.000003935 0.006205052 0.007576421 0.000001748 -0.016662767 -0.001761373 0.000001373 -0.009590516 -0.017302727 0.000002583 0.027436967 -0.006546471 0.000004678 0.012592732 0.000670232 -0.000001039 -0.001822299 0.011244439 -0.000002447 -0.004287173 0.011547704 -0.000001383 -0.010987869 0.024248881 -0.000023592 -0.011074456 -0.007735819 -0.000001325 -0.011347939 -0.004341635 0.000000586 -0.001317728 0.001167313 0.000000011 0.001676457 -0.003065245 0.000001646 -0.000606297 0.001572080 -0.000000493 0.003275527 -0.000475982 0.000000317 -0.003845360 0.000096609 0.002417839 -0.003845194 0.000097171 -0.002418863 0.000448435 -0.006401471 -0.000001395 -0.000906499 -0.002664424 -0.000000077 -0.003368990 0.000352271 -0.000000215 0.047131826 0.010708199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -588.028995705432 -588.029064086341 -0.000068380909 -588.029019067436 0.000045018905 -588.029077913609 -0.000058846173 -588.029079844353 -0.000001930745 -588.029079937607 -0.000000093253 -588.029079950190 -0.000000012583 -588.029079950609 -0.000000000419 -588.029079950760 -0.000000000151 -588.029079950786 -0.000000000026 -588.029079950788 -0.000000000002 -588.029079951 11 5.852105253546e+02 -2.989383402566e+03 1.004455056817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 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 -14.090439 -14.022372 -14.014111 -9.983341 -9.975981 -9.966251 -9.946717 -9.945634 -9.936118 -9.934351 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0.739737 0.768144 0.798205 0.805221 0.865635 0.866869 0.916981 0.932037 0.949416 0.955679 0.969230 0.989941 1.020727 1.053733 1.057345 1.086183 1.110890 1.140248 1.169415 1.190443 1.214897 1.278552 1.338915 1.344694 1.367377 1.431253 1.461618 1.501706 22.255976 22.454249 22.462376 22.537092 22.557647 22.594100 22.618538 22.656524 22.676742 22.734073 22.757441 31.443777 31.497905 31.540107 22.043440 22.047873 22.047252 15.954398 15.952685 15.953880 15.953561 15.955700 15.954138 15.955787 15.954120 15.953592 15.955504 15.955742 1.821331 1.969861 1.644343 1.639775 1.845444 1.767845 1.654156 1.566680 1.721239 1.494095 1.752611 1.549077 1.318500 1.527749 1.356141 1.570092 1.260194 1.166235 1.305142 1.434338 0.963010 1.332371 1.409579 1.203504 1.051603 1.455759 1.480334 1.297058 1.252317 1.240101 1.860606 1.431676 1.423676 2.201151 1.506909 1.544554 1.664298 1.911081 1.816456 1.428590 1.154600 1.264970 1.589389 1.954370 1.718622 1.206500 1.236656 1.403108 1.676812 1.602018 0.939006 1.419079 1.465027 1.668493 1.352958 1.316270 0.981734 1.241768 1.801466 1.336582 1.582216 1.723048 1.292640 1.841937 1.623708 1.362612 1.768769 2.147552 1.887118 1.541550 1.403128 1.443299 1.816029 2.360978 2.121974 2.077720 1.956208 1.948283 1.528657 1.518186 2.446439 2.536850 1.413325 1.821374 1.917134 1.539227 3.061946 1.906332 1.648408 2.721927 2.666157 2.110024 2.202310 1.925926 2.242158 3.042984 3.247477 1.947831 2.600788 2.160794 2.277804 2.136548 2.268428 2.051113 2.168988 2.384083 2.284958 3.023553 2.811857 2.832779 2.841506 2.953118 2.912748 2.959614 2.822384 2.857509 2.529451 2.712972 2.767074 2.728836 2.916911 3.042782 2.801283 2.913065 2.858193 3.041065 3.499548 3.531069 3.383978 4.095041 57.410676 57.402080 57.408607 57.408742 57.404756 57.406850 57.389405 57.398137 57.402819 57.392765 57.379525 80.077511 80.072411 80.057237 5.852105253546D+02 PT576.100S Sun Mar 4 10:24:22 2018 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 N N N C C C C C C C C C 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -14.09044 -14.02237 -14.01411 -9.98334 -9.97598 -9.96625 -9.94672 -9.94563 -9.93612 -9.93435 -9.93165 -9.93056 -9.92984 -9.91238 -0.98906 -0.87834 -0.80190 -0.77997 -0.74012 -0.70694 -0.69551 -0.65917 -0.60974 -0.59874 -0.56786 -0.54607 -0.51991 -0.49847 -0.45212 -0.44356 -0.44180 -0.43436 -0.41710 -0.41110 -0.39204 -0.39091 -0.36421 -0.35882 -0.35511 -0.33548 -0.32464 -0.29998 -0.29711 -0.25868 -0.25512 -0.23434 -0.20716 -0.20646 -0.09360 -0.07109 -0.03456 -0.01443 0.03384 0.06446 0.07505 0.08906 0.09845 0.10601 0.10612 0.10982 0.12845 0.13573 0.14149 0.14713 0.15465 0.15703 0.17293 0.19682 0.20170 0.21136 0.22351 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0.00613 -0.76482 0.00104 -0.03958 0.03880 -0.00015 -0.54472 0.32231 0.00144 -1.18903 0.58280 0.55186 0.21413 -0.00075 -0.00005 -2.02302 -0.35851 -0.54226 0.57026 -0.79218 1.45604 0.00450 0.00009 1.07130 0.66178 -0.00053 0.34332 0.10515 0.00012 -0.34053 -0.12841 -0.00028 -0.02590 1.65199 -1.69347 0.34502 -0.00317 0.61157 -1.60729 0.98206 0.00114 1.30480 -0.00468 0.34993 0.94253 -0.90036 -0.27088 1.16655 0.48654 0.10766 0.42410 0.59526 0.93908 -0.34127 -1.60013 0.14982 0.32758 0.13941 0.06781 0.00008 0.20169 2.15660 1.61018 -0.36803 1.93444 -0.07607 2.02663 0.10306 1.00680 0.70875 1.45700 -2.21306 0.33347 -0.02869 0.04665 -0.03722 -0.03048 -0.09347 0.08928 0.03021 -0.04995 -0.04013 -0.02141 0.07683 -0.04040 0.02074 0.00836 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15921 0.83095 0.83563 0.71660 0.99717 1.00317 1.09736 0.13409 0.11892 0.41605 1.16011 0.82989 0.91427 0.82494 1.02531 0.89791 0.88630 0.20330 0.08210 0.29697 1.16014 0.82992 0.91704 0.82809 1.09604 0.86171 0.84391 0.24298 0.03574 0.29280 1.17432 0.81387 0.75931 0.34852 0.80354 0.95929 0.82628 0.03030 -0.15637 0.19506 1.17432 0.81382 0.74961 0.49231 0.92391 0.89863 0.79394 -0.10928 -0.16730 0.21790 1.17441 0.81397 0.75687 0.37026 0.92101 0.89328 0.75753 -0.10700 -0.18841 0.22173 1.17440 0.81393 0.78307 0.27603 0.86138 0.86413 0.84569 0.04469 -0.04669 0.21685 1.17433 0.81403 0.75002 0.55860 0.93184 0.92509 0.77762 0.05270 0.20990 0.23302 1.17433 0.81407 0.74933 0.53842 0.92884 0.92131 0.78249 0.06912 0.11840 0.24789 1.17437 0.81399 0.75162 0.57856 0.91619 0.94643 0.75322 0.06382 0.12552 0.25049 1.17418 0.81430 0.72169 0.74085 0.92823 0.88111 0.92645 0.23775 0.17489 0.21292 1.17436 0.81420 0.78028 0.40932 0.81088 0.92756 0.85468 0.09488 0.12896 0.22999 1.17442 0.81413 0.75612 0.54678 0.91777 0.93802 0.74622 0.00819 0.08937 0.23707 1.17440 0.81412 0.75322 0.54164 0.94428 0.91037 0.75569 0.15454 -0.02776 0.24115 0.51006 0.23121 0.51479 0.24479 0.51704 0.23294 0.51048 0.24997 0.50701 0.25714 0.50701 0.25714 0.50953 0.22284 0.51463 0.24815 0.51500 0.24979 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 N N N C C C C C C C C C C C H H H H H H H H H -0.309160 -0.121090 -0.108371 0.245867 0.212145 0.386370 0.166512 -0.427148 -0.344202 -0.374205 -0.812385 -0.225103 -0.228080 -0.261634 0.258727 0.240412 0.250024 0.239551 0.235849 0.235850 0.267636 0.237226 0.235210 0.00000 -2.81553654e+00 7.19854984e-02 -6.07227088e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1564 0.1830 -0.0015 7.1587 -98.4772 -65.6236 -85.0433 1.3408 -0.0051 0.0017 -15.4292 17.4244 -1.9953 1.3408 -0.0051 0.0017 -132.5470 -11.8824 -0.0260 -8.3958 5.3666 -0.0334 8.0833 -0.2461 -0.0130 0.0065 -2364.1925 -1145.7884 -97.0122 91.4082 -0.1506 40.8977 0.0209 -0.0739 0.0159 -543.7950 -387.4793 -248.9924 0.0330 -0.0356 -2.9200 0 -588.02908 3.85E-9 5.06E-4 -11.4712209,12.9546497,-1.4834288,0.9968503,-0.0038209,0.0012283 C01 [X(C11H9N3)] -2.8155365 0.0719855 -0.0006072 @ -0.000664092 0.000153452 -0.000061982 -0.000610191 0.001669068 0.000110821 -0.001052798 -0.001026929 -0.000168687 -0.000545009 0.000271941 -0.000016381 -0.000439576 -0.000401532 -0.000001983 0.001186212 0.000105176 -0.000003358 0.001887090 -0.000365776 -0.000008578 -0.001578873 0.000765539 -0.000007539 -0.000091690 -0.000203067 0.000003703 0.000198602 -0.000055393 0.000003896 0.000068437 -0.000662587 0.000002791 0.001190995 -0.000786692 0.000139261 0.000156675 0.000256763 -0.000000711 0.000166954 -0.000033635 -0.000001308 0.000181649 -0.000137906 0.000000035 -0.000023387 0.000088095 0.000000305 -0.000010379 -0.000061844 0.000000473 -0.000158023 0.000135683 0.000000076 0.000120331 0.000096962 -0.000030702 0.000121434 0.000095281 0.000031196 -0.000197602 0.000060147 0.000008208 0.000010858 0.000041181 0.000000173 0.000082384 -0.000003925 0.000000294 174.13779999999997 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s1;s4;s5;s1s2;s6s7;s4;s5;s6;s1s3;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000266106 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s1;s4;s5;s1s2;s6s7;s4;s5;s6;s1s3;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32400.inp" -scrdir="/scratch/" chk=000266106-Freq.chk nprocshared=4 mem=3GB #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 000266106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001891 0.000500 0.005277 0.001246 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.330701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.6887717353 158 372 158 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s1;s4;s5;s1s2;s6s7;s4;s5;s6;s1s3;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276744 0.000000 2.255691 1.417255 0.000000 1.411960 3.615799 3.645480 0.000000 2.437105 4.180810 4.631089 1.438632 0.000000 2.840139 3.756466 4.629739 2.526121 1.468113 0.000000 1.415084 1.365016 2.232751 2.475118 2.831758 2.447624 0.000000 2.461262 2.536286 3.642882 2.878331 2.462256 1.386810 1.430140 0.000000 2.464534 4.734939 4.401872 1.416014 2.487426 3.828377 3.770081 4.294345 0.000000 3.726184 5.603269 5.971521 2.446370 1.427078 2.533246 4.258329 3.778587 2.826327 0.000000 4.355240 5.056162 6.068222 3.907612 2.585365 1.515190 3.842780 2.522989 5.072776 2.988238 0.000000 1.394450 2.241492 1.352877 2.572023 3.798766 4.200299 2.228319 3.588394 3.100555 5.006714 5.712312 0.000000 3.741594 6.012592 5.789162 2.441878 2.861886 4.329913 4.916992 5.141067 1.405531 2.445678 5.265858 4.502593 0.000000 4.233792 6.376650 6.457169 2.822118 2.471371 3.822441 5.113438 4.933583 2.447717 1.404095 4.392023 5.295113 1.419803 0.000000 3.432912 2.818123 4.145911 3.969752 3.472814 2.171682 2.163886 1.092659 5.385637 4.696140 2.762703 4.390057 6.218610 5.931269 0.000000 2.712581 4.823700 4.170327 2.182680 3.477798 4.707075 4.124695 4.936757 1.094537 3.920860 6.045652 2.817815 2.169596 3.439620 6.001808 0.000000 4.609853 6.266055 6.807453 3.441116 2.178615 2.751738 4.901043 4.127432 3.920454 1.094165 2.601779 5.949760 3.434429 2.163008 4.873767 5.014975 0.000000 4.862721 5.069871 6.256388 4.690468 3.502532 2.165136 4.045364 2.617038 5.961334 4.074282 1.102023 6.133815 6.286501 5.477964 2.392611 6.869364 3.692645 0.000000 4.867639 5.725469 6.671417 4.262531 2.903290 2.179996 4.493440 3.260137 5.287993 2.971648 1.106741 6.230545 5.304151 4.304071 3.533710 6.299044 2.399566 1.785439 0.000000 4.867619 5.725444 6.671595 4.262524 2.903303 2.180001 4.493418 3.260113 5.287961 2.971643 1.106743 6.230438 5.304118 4.304050 3.533678 6.299004 2.399563 1.785439 1.781418 0.000000 2.205061 3.288640 2.161535 2.982019 4.372017 5.032456 3.281244 4.588321 2.998032 5.393405 6.544276 1.085176 4.368443 5.402115 5.444350 2.347398 6.419100 7.064582 6.997802 6.997685 0.000000 4.628574 6.902163 6.517579 3.433470 3.956814 5.424838 5.890608 6.209640 2.168088 3.437874 6.333176 5.182048 1.094929 2.186029 7.293067 2.494030 4.337904 7.367184 6.324483 6.324442 4.839154 0.000000 5.328618 7.460487 7.549881 3.916953 3.459840 4.701910 6.181472 5.905330 3.437807 2.170386 5.016174 6.374293 2.182978 1.094839 6.857405 4.341360 2.490332 6.118196 4.793344 4.793316 6.428858 2.516751 0.000000 C11H9N3 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 0 174.13779999999997 AuxInfo=1/0/N:11,14,13,10,9,8,12,6,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;s2;s1;s4;s5;s1s2;s6s7;s4;s5;s6;s1s3;s9;s10s13;s8;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1501456 0.6610113 0.4208825 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= 5253 NPrTT= 27349 LenC2= 4959 LenP2D= 17523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.08D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.852027466905 -587.862578384371 -0.010550917466 -587.976858602547 -0.114280218176 -587.991183705186 -0.014325102640 -588.025505924719 -0.034322219533 -588.028612928685 -0.003107003966 -588.029035804181 -0.000422875496 -588.029072916908 -0.000037112726 -588.029081682896 -0.000008765988 -588.029093020682 -0.000011337787 -588.029092967309 0.000000053374 -588.029093217541 -0.000000250232 -588.029093248494 -0.000000030953 -588.029093270799 -0.000000022305 -588.029093271728 -0.000000000929 -588.029093271770 -0.000000000042 -588.029093271767 0.000000000003 -588.029093272 17 5.852105141434e+02 -2.989383559570e+03 1.004455180420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 6.90D+02 1.97D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 1.85D+02 2.67D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 7.61D-01 8.33D-02. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 6.39D-04 2.71D-03. 54 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 1.35D-07 3.59D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 1.59D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 1.95D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.011 -2.668 158.442 0.011 -0.001 58.474 470.888 -10.221 328.429 0.035 -0.005 91.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT978S Sun Mar 4 10:28:41 2018 -14.09044 -14.02237 -14.01411 -9.98334 -9.97598 -9.96625 -9.94672 -9.94563 -9.93612 -9.93435 -9.93165 -9.93056 -9.92984 -9.91238 -0.98906 -0.87834 -0.80190 -0.77997 -0.74012 -0.70694 -0.69551 -0.65917 -0.60974 -0.59874 -0.56786 -0.54607 -0.51991 -0.49847 -0.45212 -0.44356 -0.44180 -0.43436 -0.41710 -0.41110 -0.39204 -0.39091 -0.36420 -0.35882 -0.35511 -0.33547 -0.32464 -0.29998 -0.29710 -0.25868 -0.25512 -0.23434 -0.20715 -0.20646 -0.09359 -0.07109 -0.03456 -0.01443 0.03384 0.06446 0.07505 0.08906 0.09845 0.10601 0.10612 0.10981 0.12845 0.13573 0.14149 0.14713 0.15466 0.15702 0.17294 0.19683 0.20170 0.21135 0.22351 0.22429 0.23409 0.23930 0.24254 0.26927 0.27343 0.27762 0.29127 0.29788 0.30538 0.31604 0.32647 0.32851 0.32983 0.34425 0.34858 0.35830 0.37339 0.38161 0.38616 0.39400 0.39477 0.40201 0.41134 0.42226 0.42788 0.45106 0.46244 0.46794 0.48530 0.48799 0.50093 0.51796 0.54311 0.56360 0.57043 0.57222 0.58904 0.60398 0.62691 0.62797 0.66137 0.69137 0.69447 0.71590 0.73972 0.76815 0.79820 0.80522 0.86563 0.86686 0.91697 0.93203 0.94943 0.95569 0.96922 0.98993 1.02072 1.05370 1.05735 1.08619 1.11089 1.14024 1.16940 1.19042 1.21490 1.27855 1.33892 1.34469 1.36737 1.43126 1.46163 1.50169 22.25598 22.45425 22.46238 22.53709 22.55765 22.59410 22.61853 22.65652 22.67674 22.73408 22.75744 31.44378 31.49791 31.54011 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 N N N C C C C C C C C C C C H H H H H H H H H -0.309189 -0.121062 -0.108366 0.246012 0.212332 0.386373 0.166487 -0.427135 -0.344294 -0.374344 -0.812434 -0.225119 -0.228075 -0.261661 0.258703 0.240398 0.250041 0.239540 0.235866 0.235867 0.267620 0.237221 0.235219 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 N N N C C C C C C C C C C C -0.309189 -0.121062 -0.108366 0.246012 0.212332 0.386373 0.166487 -0.168432 -0.103896 -0.124303 -0.101161 0.042500 0.009145 -0.026442 0.00000 2.81447078e+00 -1.05876807e-01 6.06483215e-04 2.01010527e+02 -2.66751323e+00 1.58442401e+02 1.13157037e-02 -7.52628286e-04 5.84735577e+01 -11.0995 -0.0011 -0.0008 -0.0007 5.0062 5.9876 111.3698 112.9467 149.9966 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 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 111.3643 112.9318 149.9962 193.6742 253.8555 287.3786 292.8878 343.8432 420.1470 428.6885 446.5845 508.9934 520.9916 561.6178 594.4824 639.6450 667.0530 699.9698 741.7530 750.2361 765.5462 773.4743 810.9230 865.7508 878.8158 923.4913 952.4332 954.8911 986.9668 990.5684 1006.6432 1038.4448 1046.3910 1069.7883 1123.8733 1173.3498 1183.4834 1193.9482 1197.6022 1281.1168 1296.7217 1326.5877 1364.9731 1392.8168 1399.4643 1410.5490 1436.1502 1461.5220 1468.3506 1476.8771 1514.9353 1559.1046 1617.7260 1627.3711 2975.3101 3049.8263 3097.8036 3138.2264 3148.9884 3161.4769 3174.1893 3178.7761 3259.9350 4.1177 4.1745 4.2367 1.0589 4.7579 4.6575 3.1785 4.3633 3.0740 7.4345 6.3794 5.9080 3.4621 3.9876 3.1436 4.8371 6.0236 3.2701 1.9096 6.3157 1.4440 2.6407 4.7154 1.4352 1.4062 5.8627 1.3783 6.3504 3.4743 1.3290 2.5785 2.7099 1.5292 2.0739 2.3392 1.5564 1.1861 2.3098 2.4213 2.4955 1.8683 3.0934 3.2900 4.4860 1.6020 2.9840 2.8065 2.3756 1.0455 1.4231 3.7267 5.5845 6.6149 7.3671 1.0383 1.0974 1.0978 1.0855 1.0893 1.0948 1.1006 1.0930 1.0989 0.0301 0.0314 0.0562 0.0234 0.1806 0.2266 0.1606 0.3039 0.3197 0.8050 0.7496 0.9018 0.5537 0.7410 0.6546 1.1660 1.5792 0.9440 0.6190 2.0944 0.4986 0.9308 1.8269 0.6338 0.6399 2.9459 0.7367 3.4116 1.9940 0.7683 1.5394 1.7218 0.9865 1.3984 1.7408 1.2625 0.9788 1.9400 2.0461 2.4132 1.8509 3.2074 3.6116 5.1274 1.8486 3.4981 3.4105 2.9897 1.3281 1.8289 5.0392 7.9980 10.1995 11.4952 5.4155 6.0140 6.2072 6.2985 6.3641 6.4473 6.5337 6.5069 6.8809 0.8172 2.9879 0.0538 0.2570 1.2757 8.0919 2.0606 0.0009 8.9019 2.7496 0.0537 1.6345 3.1193 3.7300 0.0798 2.1170 2.3236 2.5586 10.9036 0.4844 78.2529 30.8296 0.0021 6.4728 18.0252 9.6072 2.9648 2.6166 1.8421 0.0064 2.1408 6.0567 5.5933 2.0308 0.3068 15.2892 10.1012 8.0884 5.1112 23.8387 3.0642 3.1762 2.5215 0.6534 20.5556 34.0725 5.0069 39.4128 16.1157 1.2753 8.9407 9.5669 7.5489 18.6657 27.4213 17.1696 18.1408 0.1234 5.3367 17.7653 17.1733 2.8237 0.4919 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 0.22 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 0.00 -0.23 0.00 0.00 -0.45 0.00 0.00 0.39 0.00 0.00 -0.19 0.16 -0.07 0.11 -0.16 0.07 0.11 0.00 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 0.35 0.00 0.00 -0.10 0.00 0.00 0.23 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 -0.25 -0.12 -0.10 -0.33 0.12 0.10 -0.33 0.00 0.00 -0.48 0.00 0.00 0.13 0.00 0.00 0.25 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 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