Gaussian 09 GINC-KIMIK2019 CBGUSER 000249772 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1057 0 1 AuxInfo=1/0/N:8,5,11,10,9,7,4,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s1;s5;s6;s7;s9s10;s5;s5;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7196.inp" -scrdir="/scratch/" chk=000249772.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 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 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 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 (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 1 1 1 2 2 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 4 6 7 3 4 6 5 8 12 13 9 10 14 15 16 17 11 18 11 19 20 1.4191 1.4417 1.4019 1.3401 1.3639 1.3683 1.4841 1.5268 1.1172 1.1106 1.4302 1.3666 1.0917 1.095 1.0965 1.0996 1.3642 1.0916 1.4404 1.0901 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 2 1 1 2 4 4 4 8 8 12 1 1 3 1 1 10 5 5 5 15 15 16 6 6 11 7 7 11 9 9 10 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 4 6 2 5 5 8 12 13 12 13 13 3 9 9 10 14 14 15 16 17 16 17 17 11 18 18 11 19 19 10 20 20 105.1002 133.4412 121.4586 110.8654 108.9896 107.4192 125.1958 127.3844 111.7798 108.5508 110.3682 109.6548 110.7281 105.5449 107.6255 118.6303 133.7441 118.3342 117.281 124.3847 112.3255 111.0729 111.0713 107.7668 107.1443 107.2194 118.9753 117.5613 123.4634 121.4145 120.3451 118.2404 121.1871 121.0011 117.8118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 7 7 4 4 6 6 4 3 3 2 2 1 1 1 2 2 2 4 4 4 12 12 12 13 13 13 1 1 3 3 1 1 14 14 6 6 18 18 7 7 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 4 4 6 6 6 6 7 7 7 7 3 4 4 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 5 2 5 3 9 3 9 10 14 10 14 6 1 5 1 9 8 12 13 8 12 13 15 16 17 15 16 17 15 16 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 0.0502 -179.7046 -179.9753 0.27 -0.0734 179.9887 179.9483 0.0104 -179.9891 0.0687 -0.018 -179.9602 -0.0391 -0.0091 179.7387 0.0702 179.9948 73.9333 -164.9926 -49.7708 -105.7722 15.3018 130.5236 -61.5672 177.6526 58.4143 178.0014 57.2212 -62.0171 61.9339 -58.8463 -178.0845 -0.0187 179.9903 -179.9368 0.0722 0.0335 -179.9612 179.9713 -0.0234 0.0345 -179.9791 -179.9751 0.0113 -0.0432 179.9699 179.9515 -0.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3431 LenP2D= 12451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00965 0.01355 0.01450 0.01615 0.01632 0.01856 0.01916 0.02062 0.02134 0.02194 0.02304 0.04137 0.04994 0.05461 0.05500 0.05666 0.09720 0.12995 0.15204 0.15946 0.16000 0.16000 0.16002 0.16021 0.16119 0.19466 0.22051 0.22100 0.22666 0.24553 0.25107 0.28255 0.30122 0.30951 0.32008 0.32550 0.33715 0.33923 0.34116 0.34414 0.34613 0.34654 0.34758 0.34811 0.36252 0.39474 0.40190 0.40341 0.43653 0.48591 0.49826 0.50547 0.51878 RFO step: Lambda=-8.07445519D-06. 1 2 3 0.00134962 0.00000145 0.00000000 0.00000197 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64401 2.70424 2.63137 2.67157 2.57016 2.58044 2.83145 2.93686 2.08482 2.09501 2.69141 2.61802 2.06346 2.08903 2.08726 2.08510 2.63521 2.06450 2.72474 2.06570 2.06730 1.84117 2.31336 2.12856 1.90808 1.85952 1.90363 2.18307 2.19618 1.98042 1.86186 1.92438 1.90948 1.91633 1.86725 1.91237 2.07557 2.29523 2.07407 2.04922 2.15989 1.95547 1.92390 1.92531 1.88378 1.88278 1.89071 2.07792 2.06662 2.13865 2.10707 2.07286 2.10326 2.10317 2.09560 2.08441 -0.00115 -3.11778 -3.12686 0.03968 0.00129 -3.13498 3.12910 -0.00717 3.12799 -0.00920 0.00443 -3.13276 0.00021 0.00061 3.11702 -0.00093 3.13444 1.30430 -2.87502 -0.85348 -1.80821 0.29566 2.31720 -1.05685 3.12823 1.04096 -3.13360 1.05148 -1.03578 1.10532 -0.99279 -3.08006 0.00391 -3.13984 -3.13098 0.00845 0.00142 -3.13988 3.13832 -0.00299 0.00171 3.14137 -3.13763 0.00203 -0.00454 3.13898 3.13676 -0.00291 0.00087 -0.00025 0.00024 -0.00023 -0.00055 -0.00029 -0.00027 -0.00027 0.00003 0.00000 0.00047 -0.00039 0.00001 -0.00005 -0.00003 0.00004 -0.00075 0.00002 0.00025 -0.00001 0.00003 -0.00030 0.00027 0.00003 -0.00060 0.00079 0.00039 -0.00032 -0.00007 -0.00019 0.00006 0.00001 0.00008 0.00012 -0.00008 -0.00028 -0.00014 0.00043 -0.00001 -0.00012 0.00013 0.00000 0.00016 0.00004 -0.00006 -0.00004 -0.00012 0.00005 -0.00017 0.00012 -0.00003 0.00022 -0.00019 0.00010 0.00011 -0.00020 0.00008 0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00010 -0.00012 -0.00008 -0.00005 -0.00004 0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00014 -0.00014 -0.00016 -0.00122 0.00030 0.00032 -0.00002 0.00001 -0.00015 0.00001 -0.00029 0.00020 0.00002 0.00022 0.00014 0.00015 0.00032 0.00006 0.00012 0.00004 0.00005 0.00005 0.00000 -0.00005 -0.00024 0.00059 0.00005 -0.00024 0.00018 0.00038 -0.00024 -0.00017 -0.00002 0.00002 0.00000 -0.00048 0.00020 0.00028 0.00004 -0.00019 0.00015 0.00003 -0.00008 -0.00007 -0.00003 0.00008 0.00007 -0.00002 -0.00010 0.00012 -0.00002 0.00007 -0.00006 -0.00016 0.00018 -0.00003 0.00036 0.00021 0.00045 0.00031 -0.00010 -0.00011 -0.00018 -0.00019 0.00008 0.00017 0.00018 0.00028 0.00041 -0.00048 -0.00035 -0.00018 -0.00017 -0.00017 -0.00014 -0.00035 -0.00033 -0.00030 -0.00051 -0.00030 -0.00024 -0.00022 -0.00022 -0.00016 -0.00014 -0.00023 -0.00016 -0.00015 0.00003 0.00006 0.00002 0.00005 -0.00002 -0.00005 -0.00012 -0.00015 0.00013 0.00004 0.00010 0.00001 -0.00014 -0.00005 -0.00011 -0.00002 0.00242 0.00001 0.00096 0.00056 -0.00136 -0.00105 -0.00078 -0.00091 0.00036 0.00001 0.00163 -0.00114 -0.00002 -0.00054 -0.00031 -0.00014 -0.00202 -0.00004 0.00044 -0.00007 0.00001 -0.00097 0.00081 0.00018 -0.00163 0.00182 0.00120 -0.00090 -0.00027 -0.00139 0.00068 0.00017 0.00070 0.00083 -0.00098 -0.00042 -0.00084 0.00126 0.00001 -0.00051 0.00050 0.00008 0.00144 0.00029 -0.00017 -0.00066 -0.00108 0.00023 -0.00097 0.00074 -0.00014 0.00139 -0.00125 0.00056 0.00065 -0.00121 0.00128 0.00011 -0.00052 -0.00169 -0.00045 -0.00080 0.00111 0.00077 0.00135 0.00093 -0.00069 -0.00111 0.00132 -0.00164 -0.00046 -0.00051 -0.00011 0.00172 0.00222 0.00152 0.00033 0.00083 0.00013 -0.00051 -0.00133 -0.00109 -0.00097 -0.00178 -0.00154 -0.00067 -0.00148 -0.00125 -0.00036 -0.00006 -0.00079 -0.00049 0.00022 0.00003 0.00067 0.00047 -0.00008 -0.00010 -0.00039 -0.00041 0.00016 0.00018 0.00036 0.00037 0.00227 -0.00013 0.00081 -0.00066 -0.00105 -0.00073 -0.00080 -0.00090 0.00021 0.00003 0.00134 -0.00094 0.00000 -0.00032 -0.00016 0.00001 -0.00170 0.00003 0.00056 -0.00003 0.00006 -0.00092 0.00081 0.00013 -0.00186 0.00241 0.00126 -0.00114 -0.00010 -0.00101 0.00043 0.00000 0.00068 0.00085 -0.00098 -0.00090 -0.00064 0.00154 0.00005 -0.00070 0.00065 0.00011 0.00136 0.00023 -0.00020 -0.00058 -0.00101 0.00022 -0.00107 0.00086 -0.00016 0.00147 -0.00131 0.00041 0.00083 -0.00124 0.00164 0.00032 -0.00007 -0.00138 -0.00055 -0.00091 0.00093 0.00057 0.00143 0.00110 -0.00050 -0.00083 0.00174 -0.00212 -0.00081 -0.00069 -0.00028 0.00155 0.00208 0.00117 0.00000 0.00053 -0.00038 -0.00082 -0.00157 -0.00132 -0.00119 -0.00194 -0.00169 -0.00090 -0.00165 -0.00140 -0.00033 0.00000 -0.00078 -0.00044 0.00020 -0.00002 0.00055 0.00032 0.00005 -0.00006 -0.00030 -0.00040 0.00002 0.00012 0.00025 0.00035 2.64628 2.70411 2.63218 2.67091 2.56911 2.57972 2.83064 2.93596 2.08503 2.09504 2.69275 2.61708 2.06346 2.08871 2.08709 2.08511 2.63350 2.06453 2.72530 2.06567 2.06736 1.84025 2.31416 2.12869 1.90622 1.86194 1.90489 2.18194 2.19609 1.97941 1.86230 1.92438 1.91016 1.91718 1.86627 1.91147 2.07493 2.29676 2.07411 2.04852 2.16055 1.95558 1.92525 1.92554 1.88358 1.88220 1.88970 2.07813 2.06555 2.13951 2.10691 2.07433 2.10195 2.10357 2.09643 2.08318 0.00049 -3.11746 -3.12693 0.03830 0.00074 -3.13589 3.13003 -0.00660 3.12942 -0.00810 0.00393 -3.13359 0.00195 -0.00151 3.11621 -0.00162 3.13416 1.30584 -2.87294 -0.85231 -1.80821 0.29620 2.31682 -1.05767 3.12666 1.03965 -3.13479 1.04954 -1.03747 1.10442 -0.99444 -3.08145 0.00358 -3.13984 -3.13176 0.00801 0.00162 -3.13990 3.13886 -0.00266 0.00176 3.14132 -3.13792 0.00163 -0.00452 3.13910 3.13701 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000873 0.000209 0.005021 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.628148e-06 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 1 1 1 2 2 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 4 6 7 3 4 6 5 8 12 13 9 10 14 15 16 17 11 18 11 19 20 1.3991 1.431 1.3925 1.4137 1.3601 1.3655 1.4983 1.5541 1.1032 1.1086 1.4242 1.3854 1.0919 1.1055 1.1045 1.1034 1.3945 1.0925 1.4419 1.0931 1.094 -DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-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 4 4 6 3 2 1 1 2 4 4 4 8 8 12 1 1 3 1 1 10 5 5 5 15 15 16 6 6 11 7 7 11 9 9 10 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 4 6 2 5 5 8 12 13 12 13 13 3 9 9 10 14 14 15 16 17 16 17 17 11 18 18 11 19 19 10 20 20 105.4911 132.5456 121.9572 109.325 106.5429 109.07 125.0809 125.832 113.4697 106.6768 110.2588 109.405 109.7977 106.9853 109.5709 118.9215 131.5067 118.8352 117.4114 123.7529 112.04 110.2312 110.3121 107.9326 107.8753 108.33 119.0558 118.4086 122.5355 120.7262 118.766 120.5078 120.5027 120.0691 119.4281 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 6 6 7 7 4 4 7 7 4 4 6 6 4 3 3 2 2 1 1 1 2 2 2 4 4 4 12 12 12 13 13 13 1 1 3 3 1 1 14 14 6 6 18 18 7 7 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 4 4 6 6 6 6 7 7 7 7 3 4 4 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 5 2 5 3 9 3 9 10 14 10 14 6 1 5 1 9 8 12 13 8 12 13 15 16 17 15 16 17 15 16 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 -0.0656 -178.6358 -179.156 2.2738 0.074 -179.621 179.2842 -0.4109 179.2206 -0.5273 0.2538 -179.4941 0.012 0.035 178.5918 -0.0536 179.59 74.7306 -164.7266 -48.901 -103.6025 16.9403 132.7659 -60.5529 179.2341 59.6428 -179.5418 60.2452 -59.3461 63.3301 -56.8828 -176.4742 0.2243 -179.8993 -179.392 0.4843 0.0815 -179.902 179.8124 -0.1711 0.0982 179.9874 -179.7728 0.1164 -0.26 179.8501 179.7232 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,5,11,10,9,7,4,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s1;s5;s6;s7;s9s10;s5;s5;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.243399 0.000000 2.268280 1.340106 0.000000 1.419131 1.363852 2.226643 0.000000 2.577676 2.553553 3.664972 1.484120 0.000000 1.441662 2.204842 1.368261 2.271184 3.715830 0.000000 1.401890 3.629102 3.597906 2.591366 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0.06937 -0.04567 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15927 0.83094 0.83827 0.72358 1.00475 0.99841 1.07128 0.12661 0.12706 0.40757 1.15998 0.83002 0.90760 0.80212 0.99820 1.00001 0.85852 0.13458 0.14349 0.27238 1.15996 0.83004 0.90532 0.79344 0.84733 1.12137 0.89544 -0.02646 0.28431 0.28530 1.17440 0.81408 0.77649 0.27646 0.82642 0.86315 0.85972 -0.07561 0.02567 0.22172 1.17420 0.81428 0.72065 0.66132 0.88754 0.91416 0.89713 0.15616 0.15523 0.10353 1.17444 0.81399 0.78333 0.28262 0.91874 0.78316 0.85331 -0.08589 0.10082 0.21522 1.17434 0.81424 0.76120 0.45833 0.94914 0.83717 0.81749 0.06199 0.09314 0.22451 1.17422 0.81437 0.72729 0.67839 0.92314 0.91832 0.87976 0.21116 0.21537 0.14246 1.17434 0.81409 0.75419 0.54049 0.90463 0.96258 0.76615 0.10250 0.06023 0.21595 1.17434 0.81417 0.75183 0.52542 0.91249 0.94189 0.77934 -0.02399 0.11631 0.23568 1.17437 0.81418 0.75604 0.49812 0.94144 0.91200 0.77128 0.13951 -0.07273 0.24356 0.50235 0.24259 0.50974 0.27724 0.51285 0.23249 0.51681 0.26686 0.51377 0.25623 0.51065 0.24366 0.50959 0.22925 0.51397 0.25245 0.51548 0.24048 -1.3994 -5.8702 -0.0741 6.0352 -54.1800 -71.1730 -66.6525 -4.8458 1.3850 -1.4473 9.8218 -7.1712 -2.6507 -4.8458 1.3850 -1.4473 -29.6458 -31.3019 0.1357 -20.7824 -6.7717 -3.5962 1.7353 5.4943 -1.0425 -1.5702 -1313.9131 -719.1846 -136.5887 7.0630 12.0072 14.3696 -27.2898 -13.4809 -22.4120 -340.1283 -277.1170 -141.0847 -10.4214 -1.6360 4.5583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,5,11,10,9,7,4,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s1;s5;s6;s7;s9s10;s5;s5;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.247414 0.000000 2.285075 1.413734 0.000000 1.399147 1.360069 2.262968 0.000000 2.571451 2.545731 3.716571 1.498336 0.000000 1.431020 2.227691 1.365513 2.252768 3.710637 0.000000 1.392461 3.619178 3.603327 2.555640 3.208407 2.469032 0.000000 3.319361 3.532112 4.596243 2.552468 1.554120 4.484746 3.663628 0.000000 2.459176 3.635848 2.543764 3.598757 4.984196 1.424232 2.857560 5.639125 0.000000 2.391456 4.582162 4.162024 3.751995 4.578644 2.818052 1.385397 4.970632 2.462672 0.000000 2.793744 4.592714 3.750087 4.164606 5.323234 2.429438 2.457554 5.831211 1.394492 1.441870 0.000000 3.409112 2.630828 3.992917 2.100213 1.103239 4.321158 4.226670 2.184430 5.687252 5.572568 6.197169 0.000000 2.836112 3.320971 4.345626 2.150450 1.108634 4.116073 3.094109 2.193510 5.248236 4.448693 5.374831 1.777864 0.000000 2.128674 4.116823 4.411842 2.841913 2.946213 3.435645 1.091934 3.221559 3.948223 2.189215 3.472370 4.017839 2.591066 0.000000 3.137019 3.979820 4.780655 2.852532 2.219628 4.368805 3.113069 1.105468 5.312909 4.302248 5.279387 3.117649 2.583596 2.592311 0.000000 4.309450 4.458840 5.616566 3.496665 2.196016 5.532976 4.516103 1.104530 6.686537 5.833797 6.806534 2.527551 2.514806 3.878144 1.787161 0.000000 3.681664 3.429115 4.479228 2.818281 2.196197 4.586044 4.261235 1.103387 5.776526 5.483556 6.145665 2.522410 3.108344 4.032071 1.785588 1.789972 0.000000 3.442123 4.165087 2.849605 4.420617 5.874229 2.168520 3.949649 6.552985 1.092489 3.470655 2.185601 6.473669 6.208952 5.039748 6.285172 7.621960 6.577345 0.000000 3.378728 5.611330 5.252915 4.673305 5.293596 3.911169 2.138179 5.546685 3.450887 1.093123 2.207755 6.334026 5.015666 2.518640 4.750329 6.295497 6.152844 4.378815 0.000000 3.887363 5.633286 4.682249 5.257385 6.407035 3.426847 3.437544 6.867521 2.161038 2.196762 1.093966 7.289389 6.419434 4.372250 6.249401 7.830164 7.173439 2.530314 2.534325 0.000000 2.0231295 0.9555755 0.6851511 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3430 LenP2D= 12436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -473.659386004263 -473.672630004583 -0.013244000320 -473.794615564479 -0.121985559897 -473.802603536433 -0.007987971954 -473.836717023478 -0.034113487045 -473.839826558995 -0.003109535518 -473.840108873687 -0.000282314692 -473.840122271238 -0.000013397551 -473.840128292708 -0.000006021470 -473.840202792938 -0.000074500230 -473.840202933622 -0.000000140684 -473.840202952890 -0.000000019268 -473.840203051215 -0.000000098325 -473.840203060200 -0.000000008986 -473.840203060952 -0.000000000752 -473.840203060972 -0.000000000020 -473.840203060987 -0.000000000015 -473.840203060987 0.000000000000 -473.840203061 18 4.718238450405e+02 -2.256497241077e+03 7.333119582208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50577471e-01 -2.30951709e+00 -2.91614598e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005826703 0.002399851 0.000132355 0.042114634 -0.013790582 0.007301656 -0.045495967 0.019058074 -0.007987073 -0.019655363 0.000866074 0.001778451 0.007435325 0.004527237 0.011745859 0.005757586 -0.008909996 0.001125716 0.018182970 0.007155096 0.002376083 0.006789193 -0.003551224 -0.008325738 0.016089624 0.027304279 0.001065971 -0.015836197 -0.003017607 -0.001897009 -0.010625505 -0.022411773 -0.000484993 -0.007868100 -0.002243991 -0.003389796 -0.000407388 -0.000318626 -0.001383507 0.000072988 -0.000169456 0.000195804 -0.004728579 -0.004504526 -0.002041484 0.004176697 -0.003594995 0.001263781 0.000115671 0.002932997 -0.001247850 -0.001098965 0.000390367 -0.000165108 0.001754344 -0.003248047 0.000404037 -0.002599672 0.001126849 -0.000467156 0.045495967 0.011448835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -473.845584802659 -473.845859622836 -0.000274820177 -473.845844095066 0.000015527770 -473.845866418763 -0.000022323697 -473.845867299013 -0.000000880250 -473.845932484742 -0.000065185729 -473.845932709550 -0.000000224808 -473.845932626750 0.000000082800 -473.845932737595 -0.000000110845 -473.845932740620 -0.000000003026 -473.845932741098 -0.000000000478 -473.845932741144 -0.000000000045 -473.845932741142 0.000000000002 -473.845932741 13 4.715958277108e+02 -2.251207191443e+03 7.308006730272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.09469 0.11875 0.10839 -0.04505 0.00817 -0.02440 -0.00135 -0.02986 -0.00127 0.04396 0.00442 -0.00082 -0.00185 0.00681 -0.21951 -0.26445 0.00708 -0.91812 0.03817 0.33969 -0.19326 0.13626 -0.09769 0.31625 0.04913 -0.29483 0.37305 0.14795 -0.74694 0.65802 -0.04428 0.54002 0.21488 -0.14888 0.48652 0.14398 -0.43683 -0.20765 0.55109 0.03619 1.52035 0.01306 1.16417 -1.70213 0.38920 -0.20746 0.46676 0.30451 0.27433 0.09664 1.53404 -0.61824 0.64369 0.70879 0.07813 -0.14499 -0.02405 -0.56581 -1.70382 0.11965 3.24751 0.67645 0.47160 0.64028 -0.10007 0.42640 0.64030 -0.34752 -0.47592 -0.27456 0.11357 -0.93061 0.18502 -0.22342 -0.32207 -0.09226 -0.04105 -1.08543 0.51821 -1.14702 -1.67615 2.49009 1.16947 0.97660 -0.70299 -0.77593 2.95439 0.63705 -0.24187 -0.09121 0.01163 0.01312 -0.08819 -0.00400 -0.01638 0.00412 -0.06692 -0.01841 -0.05354 -0.06087 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15924 0.83093 0.84045 0.70445 1.00996 1.00420 1.07833 0.11167 0.11588 0.40193 1.16011 0.82992 0.91315 0.83164 0.97165 0.98704 0.85121 0.16337 0.14307 0.28127 1.16010 0.82991 0.91286 0.82617 0.82261 1.09680 0.89297 0.00186 0.27963 0.29388 1.17438 0.81408 0.77704 0.27064 0.83155 0.87176 0.85338 -0.07113 0.01098 0.21750 1.17422 0.81427 0.72099 0.66692 0.88440 0.91291 0.89201 0.15535 0.15362 0.11047 1.17442 0.81399 0.78419 0.26118 0.92087 0.79451 0.85065 -0.08348 0.08997 0.21513 1.17434 0.81427 0.76134 0.46022 0.94721 0.83796 0.81492 0.06516 0.09423 0.22718 1.17426 0.81439 0.72617 0.68871 0.91493 0.91360 0.87200 0.20770 0.21590 0.14532 1.17436 0.81411 0.75344 0.55345 0.90470 0.95321 0.76277 0.10310 0.06384 0.22108 1.17436 0.81419 0.75142 0.53218 0.90355 0.94048 0.77861 -0.02215 0.11311 0.23918 1.17440 0.81420 0.75622 0.51180 0.93847 0.90289 0.76374 0.13798 -0.06329 0.24691 0.50783 0.23352 0.51077 0.27814 0.51276 0.23240 0.51231 0.27437 0.51046 0.26240 0.50911 0.24703 0.50904 0.23062 0.51238 0.25488 0.51364 0.24316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C H H H H H H H H H -0.257037 -0.132434 -0.116794 0.249823 -0.485164 0.178570 -0.196827 -0.672971 -0.304086 -0.224940 -0.183328 0.258652 0.211092 0.254836 0.213323 0.227138 0.243864 0.260339 0.232743 0.243201 0.00000 -5.42113585e-01 -2.35128495e+00 -2.55660742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3779 -5.9764 -0.0650 6.1335 -54.3585 -71.3991 -66.8983 -5.0050 1.3176 -1.5796 9.8602 -7.1804 -2.6797 -5.0050 1.3176 -1.5796 -29.4642 -33.2679 -0.0955 -20.0740 -6.9919 -4.0205 2.0074 5.1156 -0.9040 -1.5099 -1323.3521 -727.9897 -139.2740 7.3584 14.5522 17.4464 -27.9399 -10.4740 -22.0824 -342.8856 -280.2804 -143.2420 -11.4126 -0.8382 5.6632 0 -473.8459327 9.181E-9 3.99E-4 7.3307835,-5.3384884,-1.9922951,-3.7211199,0.9795818,-1.174381 C01 [X(C8H9N3)] -0.5421136 -2.351285 -0.0255661 @ -0.000669796 -0.000415634 0.000138383 0.000326013 0.000029405 0.000339755 0.000388726 -0.001142618 -0.000069242 0.000538883 0.001168560 -0.000329694 -0.000155817 -0.000092479 -0.000359702 0.000330164 0.000756502 0.000020761 -0.000694531 -0.000240260 -0.000080337 -0.000216140 0.000106397 0.000395629 -0.000840898 -0.001120603 -0.000026429 0.000668892 -0.000303690 0.000105672 0.000216505 0.001068286 -0.000063047 0.000009925 -0.000042152 0.000120101 -0.000006693 0.000057727 0.000063834 0.000088655 0.000069079 -0.000010841 0.000047768 0.000035655 -0.000012133 0.000011743 0.000018756 -0.000138641 0.000043384 -0.000010280 -0.000055123 0.000110744 0.000109510 0.000012608 -0.000181144 0.000087076 -0.000057175 -0.000016384 -0.000139237 0.000005621 138.1057 AuxInfo=1/0/N:8,5,11,10,9,7,4,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s1;s5;s6;s7;s9s10;s5;s5;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000249772 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:8,5,11,10,9,7,4,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s1;s5;s6;s7;s9s10;s5;s5;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7633.inp" -scrdir="/scratch/" chk=000249772-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 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 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 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 (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| 0.001250 0.000413 0.007432 0.002710 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.471155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.9647132163 128 300 128 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,5,11,10,9,7,4,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s1;s5;s6;s7;s9s10;s5;s5;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.247414 0.000000 2.285076 1.413735 0.000000 1.399147 1.360069 2.262968 0.000000 2.571451 2.545731 3.716571 1.498337 0.000000 1.431020 2.227691 1.365512 2.252767 3.710637 0.000000 1.392461 3.619178 3.603327 2.555640 3.208407 2.469032 0.000000 3.319361 3.532112 4.596244 2.552468 1.554120 4.484746 3.663628 0.000000 2.459177 3.635849 2.543765 3.598757 4.984196 1.424232 2.857561 5.639126 0.000000 2.391457 4.582162 4.162024 3.751995 4.578645 2.818052 1.385397 4.970632 2.462672 0.000000 2.793745 4.592714 3.750087 4.164606 5.323235 2.429438 2.457555 5.831212 1.394492 1.441871 0.000000 3.409112 2.630827 3.992918 2.100213 1.103239 4.321158 4.226670 2.184430 5.687253 5.572569 6.197169 0.000000 2.836112 3.320971 4.345626 2.150450 1.108634 4.116073 3.094109 2.193510 5.248237 4.448694 5.374832 1.777864 0.000000 2.128673 4.116822 4.411842 2.841913 2.946213 3.435645 1.091934 3.221559 3.948224 2.189215 3.472371 4.017839 2.591066 0.000000 3.137019 3.979819 4.780655 2.852533 2.219628 4.368805 3.113069 1.105468 5.312910 4.302249 5.279387 3.117649 2.583597 2.592311 0.000000 4.309450 4.458840 5.616567 3.496665 2.196017 5.532975 4.516103 1.104530 6.686537 5.833797 6.806535 2.527552 2.514807 3.878143 1.787161 0.000000 3.681664 3.429115 4.479228 2.818281 2.196198 4.586043 4.261235 1.103387 5.776526 5.483557 6.145665 2.522410 3.108344 4.032071 1.785587 1.789972 0.000000 3.442123 4.165087 2.849604 4.420616 5.874229 2.168520 3.949649 6.552985 1.092488 3.470655 2.185600 6.473669 6.208951 5.039748 6.285172 7.621960 6.577344 0.000000 3.378729 5.611330 5.252915 4.673305 5.293596 3.911170 2.138179 5.546685 3.450887 1.093123 2.207755 6.334027 5.015666 2.518640 4.750330 6.295497 6.152844 4.378815 0.000000 3.887363 5.633286 4.682249 5.257385 6.407035 3.426848 3.437545 6.867521 2.161038 2.196761 1.093966 7.289389 6.419434 4.372250 6.249401 7.830164 7.173439 2.530314 2.534324 0.000000 C8H9N3 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 0 138.1057 AuxInfo=1/0/N:8,5,11,10,9,7,4,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3CC3C3CC3C3C3HHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s1;s5;s6;s7;s9s10;s5;s5;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.0231294 0.9555753 0.6851510 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= 3570 NPrTT= 18403 LenC2= 3430 LenP2D= 12436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -473.675232307847 -473.685595743522 -0.010363435675 -473.797129176858 -0.111533433336 -473.797271255081 -0.000142078223 -473.841723643906 -0.044452388826 -473.845473160916 -0.003749517010 -473.845827566454 -0.000354405538 -473.845845189906 -0.000017623452 -473.845850515285 -0.000005325378 -473.845910302246 -0.000059786961 -473.845910261366 0.000000040880 -473.845910408864 -0.000000147498 -473.845910430997 -0.000000022132 -473.845910439092 -0.000000008096 -473.845910440067 -0.000000000974 -473.845910440103 -0.000000000036 -473.845910440110 -0.000000000007 -473.845910440101 0.000000000009 -473.845910440 18 4.715959741966e+02 -2.251207369323e+03 7.308007714695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164184. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 3.09D+02 1.23D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 1.23D+02 1.88D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 6.39D-01 9.83D-02. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 3.41D-04 2.15D-03. 40 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 4.81D-08 3.43D-05. 6 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 4.45D-12 2.83D-07. 1 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 9.40D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 287 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.363 -8.622 113.449 6.534 4.238 54.908 273.772 -37.253 271.501 20.502 16.530 86.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.100S Sat Feb 3 02:12:10 2018 -14.09081 -14.01767 -14.01110 -9.97459 -9.97332 -9.96907 -9.93704 -9.93580 -9.93507 -9.92403 -9.90166 -0.98594 -0.87465 -0.78445 -0.74139 -0.71578 -0.68777 -0.61335 -0.59700 -0.58509 -0.55077 -0.47988 -0.46942 -0.44952 -0.43568 -0.43343 -0.40989 -0.40090 -0.36551 -0.35890 -0.35008 -0.32947 -0.32191 -0.31866 -0.29819 -0.25248 -0.24827 -0.20364 -0.20222 -0.08679 -0.04714 -0.00455 0.06266 0.06762 0.08346 0.09212 0.10173 0.11440 0.11666 0.12485 0.14336 0.14988 0.15226 0.16352 0.16997 0.18197 0.20127 0.21375 0.22594 0.23056 0.24352 0.24647 0.26340 0.26940 0.28393 0.29475 0.30868 0.31712 0.32903 0.33532 0.34079 0.35641 0.36484 0.36942 0.38216 0.38982 0.40648 0.41574 0.43856 0.45354 0.46560 0.48366 0.49035 0.50834 0.52060 0.55713 0.55890 0.57285 0.59319 0.61297 0.63560 0.66233 0.67700 0.72217 0.76090 0.78091 0.85896 0.88187 0.89482 0.90397 0.91227 0.95744 0.99313 1.00630 1.01507 1.06410 1.07762 1.09360 1.13532 1.14816 1.17327 1.24789 1.31303 1.34346 1.40201 1.45840 1.49591 22.31228 22.44638 22.46332 22.53986 22.59100 22.62731 22.63865 22.70551 31.42863 31.51783 31.54821 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 N N N C C C C C C C C H H H H H H H H H -0.256903 -0.132391 -0.116769 0.249855 -0.485293 0.178402 -0.196887 -0.672892 -0.304071 -0.224921 -0.183312 0.258674 0.211118 0.254826 0.213308 0.227130 0.243851 0.260361 0.232724 0.243193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.256903 -0.132391 -0.116769 0.249855 -0.015502 0.178402 0.057938 0.011396 -0.043710 0.007803 0.059880 0.00000 3.85957399e-01 -2.37700586e+00 -1.54012211e-01 1.40363367e+02 -8.62231438e+00 1.13448867e+02 6.53424286e+00 4.23802254e+00 5.49079650e+01 -13.2792 -9.2518 -0.0004 0.0007 0.0009 10.9278 70.3496 101.9283 176.0698 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 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 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