Gaussian 09 GINC-KIMIK2035 CBGUSER 000209327 EM64L-G09RevD.01 12-Nov-2017 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 209.59079999999994 0 1 AuxInfo=1/0/N:9,10,15,13,14,11,12,8,7,5,6,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27ClNNN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s5;s2;s4s5;s3;s3;s7;s7;s11;s12;s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28898.inp" -scrdir="/scratch/" chk=000209327.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 000209327 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 1 2 2 2 3 3 3 4 5 5 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 6 4 6 7 5 9 10 8 6 8 11 12 16 17 18 19 20 21 22 13 23 14 24 15 25 15 26 27 1.6829 1.3582 1.4132 1.4429 1.422 1.4955 1.49 1.3587 1.4034 1.4446 1.4045 1.4055 1.0777 1.1021 1.1003 1.102 1.1 1.1032 1.1034 1.3971 1.0895 1.3962 1.0917 1.3987 1.0899 1.3991 1.0901 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 6 5 5 9 2 3 3 6 1 1 2 2 2 11 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 9 10 10 8 6 8 8 2 5 5 11 12 12 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 110.7713 121.6339 127.591 112.0549 114.4731 111.3909 106.9364 132.2915 122.7778 104.7113 122.4739 130.5052 106.9593 119.6877 119.0676 121.2432 110.6159 122.6343 126.7413 108.5893 114.2138 109.6572 108.6389 107.2668 108.2507 114.9226 108.2729 109.4055 108.2679 108.814 106.855 118.8003 121.0525 120.1417 118.9396 120.2728 120.785 120.5207 119.5184 119.96 120.3938 119.5928 120.0134 120.0895 119.9644 119.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 6 7 4 4 7 7 4 4 6 6 9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 2 2 3 3 8 8 3 3 6 6 2 2 12 12 2 2 11 11 7 7 23 23 7 7 24 24 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 8 1 5 1 5 11 12 11 12 6 8 6 8 17 18 19 17 18 19 20 21 22 20 21 22 5 16 1 2 1 2 4 16 4 16 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 0.2641 -179.0801 -178.0843 -0.6624 1.211 178.6329 -136.33 43.2262 44.4439 -135.9999 -120.6364 65.6194 7.4447 -166.2996 -170.5823 68.0202 -53.6666 59.7197 -61.6778 176.6354 -68.5677 170.2721 54.1647 59.849 -61.3112 -177.4187 0.2317 179.2352 3.3249 -173.8144 177.8895 0.7503 174.593 -4.3597 -0.6265 -179.5792 -179.1254 1.7338 1.3283 -177.8124 179.5367 -1.0412 -0.9142 178.5078 -0.7466 179.6017 178.4022 -1.2496 -0.0889 179.9661 -179.5079 0.5471 -0.23 -179.9501 179.4202 -0.2999 0.6559 -179.6239 -179.3993 0.3209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6377 LenP2D= 21054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.94D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00507 0.00527 0.01186 0.01419 0.01428 0.01639 0.01758 0.01808 0.01965 0.02050 0.02082 0.02103 0.02104 0.02112 0.02118 0.02123 0.02245 0.02992 0.05046 0.06825 0.06850 0.07060 0.07385 0.15637 0.15661 0.15932 0.15999 0.16000 0.16000 0.16007 0.16013 0.16020 0.16034 0.16118 0.16199 0.19871 0.21956 0.22011 0.22613 0.22997 0.23534 0.24696 0.25133 0.26677 0.29281 0.30738 0.32079 0.33303 0.33354 0.33395 0.33501 0.33561 0.33677 0.34068 0.34602 0.34736 0.34812 0.34869 0.35015 0.35801 0.36474 0.39090 0.40256 0.41434 0.41685 0.42426 0.44895 0.45745 0.45893 0.46297 0.49591 0.50974 0.51142 0.53888 RFO step: Lambda=-3.18794159D-07. 1 2 0.00135900 0.00000093 0.00000118 0.00000095 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 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D60 3.40262 2.63961 2.65154 2.71127 2.65106 2.78031 2.77332 2.56981 2.67268 2.72052 2.67605 2.67845 2.05683 2.09079 2.10519 2.08063 2.10239 2.09081 2.08166 2.66862 2.06463 2.66335 2.06553 2.67051 2.07022 2.67433 2.07017 2.06976 1.92467 2.06544 2.29284 2.07623 2.12461 2.01254 1.83261 2.29186 2.19125 1.79941 2.13612 2.25049 1.89372 2.12232 2.06093 2.09927 1.97414 2.07628 2.23269 1.91938 1.95932 1.93066 1.88575 1.88587 1.88065 1.98323 1.89571 1.92596 1.88400 1.88786 1.88431 2.08482 2.10423 2.09402 2.08826 2.07582 2.11904 2.10580 2.08107 2.09620 2.10335 2.08374 2.09608 2.08451 2.09904 2.09961 0.01333 -3.10773 -3.08792 -0.02074 0.02960 3.09678 -2.52770 0.57478 0.63956 -2.54115 -2.42092 0.76682 0.30952 -2.78592 -2.56639 1.61674 -0.48463 0.96070 -1.13936 3.04246 -1.46022 2.72596 0.66358 1.28419 -0.81282 -2.87520 -0.00117 3.12807 -0.02375 -3.08454 3.07929 0.01851 3.09510 -0.03279 -0.01091 -3.13880 3.13090 0.00561 0.02927 -3.09603 -3.12111 0.00808 -0.01810 3.11110 -0.01860 3.13900 3.10679 -0.01879 -0.00398 -3.14055 -3.13285 0.01376 -0.00318 -3.13715 3.12226 -0.01171 0.01457 -3.13465 -3.13208 0.00188 0.00008 0.00025 -0.00017 0.00001 -0.00002 0.00004 0.00001 0.00003 0.00003 0.00005 0.00001 -0.00006 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00006 -0.00003 -0.00003 -0.00007 -0.00003 0.00010 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00056 0.00030 -0.00025 -0.00007 -0.00008 0.00002 0.00001 0.00005 -0.00013 0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00004 -0.00010 0.00005 -0.00018 -0.00028 -0.00006 -0.00023 0.00001 0.00011 -0.00011 -0.00017 0.00001 0.00016 -0.00011 0.00005 0.00006 0.00015 -0.00011 -0.00004 -0.00006 -0.00002 -0.00008 0.00004 0.00009 0.00003 0.00005 0.00003 -0.00008 0.00000 -0.00005 0.00006 -0.00003 -0.00006 0.00009 -0.00005 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00056 0.00004 0.00052 0.00056 -0.00019 -0.00015 0.00000 0.00003 0.00075 0.00078 0.00133 0.00099 -0.00009 -0.00044 -0.00119 -0.00118 -0.00116 0.00020 0.00020 0.00023 0.00052 0.00047 0.00043 -0.00089 -0.00094 -0.00098 0.00036 0.00042 -0.00058 -0.00061 -0.00028 -0.00032 0.00024 0.00017 -0.00003 -0.00010 0.00002 -0.00013 -0.00001 -0.00016 0.00001 0.00003 0.00004 0.00006 -0.00004 -0.00004 0.00011 0.00011 -0.00002 -0.00001 -0.00004 -0.00003 0.00006 0.00004 0.00006 0.00004 -0.00003 -0.00001 -0.00004 -0.00002 0.00007 0.00035 -0.00030 0.00009 -0.00006 0.00012 0.00001 0.00010 0.00016 0.00003 0.00002 -0.00010 0.00002 0.00002 -0.00007 -0.00002 -0.00007 0.00002 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00007 -0.00001 -0.00002 -0.00035 0.00020 0.00015 0.00039 0.00030 0.00002 0.00024 0.00023 -0.00014 -0.00010 -0.00025 -0.00010 0.00037 -0.00017 0.00011 0.00006 -0.00014 0.00024 -0.00010 0.00024 -0.00013 0.00003 -0.00005 0.00001 -0.00010 -0.00012 0.00001 0.00013 0.00002 0.00007 -0.00011 -0.00001 -0.00008 0.00009 -0.00006 0.00010 -0.00004 -0.00005 0.00008 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00046 -0.00027 0.00052 0.00079 0.00029 0.00056 0.00051 0.00056 0.00075 0.00081 -0.00083 -0.00058 0.00119 0.00145 0.00309 0.00308 0.00327 0.00113 0.00112 0.00131 -0.00095 -0.00090 -0.00085 0.00108 0.00113 0.00118 -0.00003 -0.00004 -0.00024 -0.00053 -0.00045 -0.00074 0.00031 0.00031 0.00049 0.00050 -0.00002 0.00001 -0.00008 -0.00004 0.00004 0.00002 0.00009 0.00007 0.00001 0.00005 -0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00063 0.00065 -0.00055 0.00003 -0.00014 0.00013 0.00002 0.00015 0.00004 0.00006 0.00001 -0.00013 -0.00001 -0.00002 -0.00010 0.00000 -0.00007 0.00000 0.00000 -0.00012 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00011 -0.00003 -0.00003 -0.00031 0.00010 0.00019 0.00022 0.00002 -0.00003 0.00001 0.00025 -0.00004 -0.00021 -0.00042 -0.00008 0.00053 -0.00028 0.00016 0.00012 0.00001 0.00013 -0.00014 0.00018 -0.00014 -0.00005 -0.00002 0.00010 -0.00007 -0.00007 0.00004 0.00005 0.00001 0.00002 -0.00005 -0.00004 -0.00015 0.00018 -0.00011 0.00011 -0.00001 -0.00007 0.00011 -0.00003 0.00000 0.00004 -0.00004 0.00009 -0.00004 -0.00005 -0.00102 -0.00022 0.00103 0.00134 0.00010 0.00041 0.00051 0.00060 0.00151 0.00159 0.00051 0.00041 0.00110 0.00101 0.00190 0.00189 0.00211 0.00133 0.00132 0.00154 -0.00043 -0.00043 -0.00042 0.00020 0.00020 0.00021 0.00032 0.00038 -0.00082 -0.00114 -0.00074 -0.00106 0.00055 0.00048 0.00046 0.00040 0.00000 -0.00011 -0.00009 -0.00020 0.00005 0.00005 0.00013 0.00013 -0.00002 0.00002 0.00009 0.00013 -0.00006 -0.00005 -0.00006 -0.00004 0.00010 0.00008 0.00006 0.00004 -0.00006 -0.00003 -0.00007 -0.00004 3.40325 2.64026 2.65099 2.71129 2.65092 2.78044 2.77334 2.56996 2.67272 2.72058 2.67606 2.67832 2.05683 2.09077 2.10510 2.08063 2.10233 2.09081 2.08166 2.66850 2.06462 2.66332 2.06552 2.67047 2.07019 2.67422 2.07015 2.06973 1.92436 2.06554 2.29304 2.07644 2.12463 2.01251 1.83262 2.29211 2.19121 1.79920 2.13570 2.25041 1.89425 2.12204 2.06110 2.09939 1.97415 2.07641 2.23255 1.91956 1.95918 1.93061 1.88573 1.88597 1.88058 1.98316 1.89575 1.92601 1.88402 1.88788 1.88425 2.08479 2.10408 2.09420 2.08815 2.07593 2.11903 2.10573 2.08118 2.09617 2.10336 2.08378 2.09604 2.08460 2.09900 2.09956 0.01231 -3.10796 -3.08688 -0.01939 0.02970 3.09719 -2.52719 0.57538 0.64107 -2.53955 -2.42042 0.76723 0.31062 -2.78492 -2.56449 1.61863 -0.48252 0.96203 -1.13803 3.04400 -1.46065 2.72552 0.66316 1.28439 -0.81262 -2.87499 -0.00084 3.12845 -0.02457 -3.08568 3.07856 0.01745 3.09565 -0.03231 -0.01044 -3.13840 3.13090 0.00549 0.02918 -3.09623 -3.12106 0.00813 -0.01797 3.11122 -0.01863 3.13902 3.10687 -0.01867 -0.00403 -3.14059 -3.13291 0.01372 -0.00308 -3.13707 3.12232 -0.01167 0.01451 -3.13468 -3.13215 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000034 0.006714 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.364885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 5 5 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 6 4 6 7 5 9 10 8 6 8 11 12 16 17 18 19 20 21 22 13 23 14 24 15 25 15 26 27 1.8006 1.3968 1.4031 1.4347 1.4029 1.4713 1.4676 1.3599 1.4143 1.4396 1.4161 1.4174 1.0884 1.1064 1.114 1.101 1.1125 1.1064 1.1016 1.4122 1.0926 1.4094 1.093 1.4132 1.0955 1.4152 1.0955 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 6 5 5 9 2 3 3 6 1 1 2 2 2 11 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 9 10 10 8 6 8 8 2 5 5 11 12 12 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 110.2755 118.3409 131.3703 118.959 121.731 115.31 105.0011 131.3141 125.5492 103.0984 122.3907 128.9435 108.5023 121.6 118.0828 120.279 113.1097 118.962 127.9239 109.9724 112.2607 110.6186 108.0454 108.0523 107.7531 113.6309 108.616 110.3492 107.9454 108.1665 107.9628 119.4517 120.5633 119.9784 119.6483 118.9358 121.4119 120.6536 119.2365 120.1036 120.5132 119.3894 120.0968 119.4336 120.266 120.2989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 7 4 4 7 7 4 4 6 6 9 9 10 10 5 5 5 10 10 10 5 5 5 9 9 9 2 2 3 3 8 8 3 3 6 6 2 2 12 12 2 2 11 11 7 7 23 23 7 7 24 24 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 8 1 5 1 5 11 12 11 12 6 8 6 8 17 18 19 17 18 19 20 21 22 20 21 22 5 16 1 2 1 2 4 16 4 16 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 0.7638 -178.0599 -176.9245 -1.1881 1.6958 177.4322 -144.8263 32.9326 36.6441 -145.597 -138.7087 43.9354 17.7342 -159.6217 -147.043 92.6325 -27.7671 55.0442 -65.2803 174.3202 -83.6644 156.1858 38.0203 73.5786 -46.5711 -164.7367 -0.0668 179.2253 -1.3609 -176.7312 176.4306 1.0603 177.3362 -1.8786 -0.625 -179.8399 179.3872 0.3212 1.6768 -177.3892 -178.8265 0.463 -1.0368 178.2527 -1.0659 179.8516 178.0057 -1.0768 -0.2279 -179.9401 -179.4993 0.7885 -0.1821 -179.7452 178.8924 -0.6707 0.8347 -179.6023 -179.4551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:9,10,15,13,14,11,12,8,7,5,6,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27ClNNN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s5;s2;s4s5;s3;s3;s7;s7;s11;s12;s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.717262 0.000000 3.461540 3.667133 0.000000 3.881225 1.358164 3.650367 0.000000 2.805365 2.263600 1.421989 2.305448 0.000000 1.682945 1.413231 2.584069 2.281057 1.403424 0.000000 3.209055 1.442868 5.044575 2.445835 3.671899 2.562592 0.000000 3.919462 2.183057 2.516581 1.358680 1.444609 2.255261 3.563050 0.000000 4.504176 4.553852 1.495534 4.331322 2.419867 3.610865 5.941690 3.107305 0.000000 3.100430 4.350616 1.490028 4.719918 2.449027 3.004475 5.541045 3.804602 2.466236 0.000000 3.166018 2.462044 5.680807 3.604715 4.410631 3.129712 1.404459 4.578446 6.467829 5.948930 0.000000 4.400232 2.455186 6.004777 2.971667 4.631479 3.697233 1.405529 4.233269 6.975000 6.578213 2.448621 0.000000 4.325977 3.732985 7.052907 4.780305 5.779715 4.481320 2.411454 5.872930 7.864764 7.254933 1.397133 2.806780 0.000000 5.291072 3.728953 7.314812 4.326413 5.948928 4.892188 2.413265 5.609848 8.282472 7.776585 2.809709 1.396152 2.424086 0.000000 5.260678 4.227062 7.768900 5.073473 6.432415 5.210317 2.784240 6.306162 8.673455 8.071793 2.427597 2.425568 1.398710 1.399122 0.000000 4.940409 3.213178 2.879383 2.141672 2.260755 3.303691 4.532132 1.077713 3.142023 4.320735 5.588095 5.050880 6.853046 6.425439 7.212922 0.000000 5.281110 5.565345 2.121825 5.331214 3.348555 4.548519 6.960788 4.049203 1.102113 2.695954 7.491614 7.965564 8.885665 9.284868 9.694569 3.943535 0.000000 4.375436 4.671613 2.190204 4.628531 2.812128 3.698999 5.950466 3.595312 1.100271 2.795028 6.249572 7.120863 7.627828 8.349022 8.572464 3.795183 1.788956 0.000000 5.120647 4.564576 2.135398 4.028345 2.637080 3.927435 5.970490 2.766635 1.102032 3.418081 6.627075 6.888980 8.011321 8.225901 8.721220 2.481360 1.774864 1.784528 0.000000 2.783799 4.488329 2.193548 5.051089 2.862128 3.086690 5.549054 4.282154 2.789979 1.100034 5.696714 6.732298 6.975235 7.837805 7.943970 4.909240 3.109651 2.671400 3.813457 0.000000 4.157713 5.396954 2.113773 5.643497 3.365370 4.084176 6.620220 4.596599 2.703142 1.103199 7.052039 7.614685 8.354311 8.832154 9.160029 4.921744 2.462101 3.141708 3.686427 1.785476 0.000000 2.786959 4.198592 2.128460 4.712272 2.676308 2.907143 5.253537 3.988459 3.418779 1.103449 5.715927 6.169778 6.936829 7.315149 7.649837 4.612451 3.688278 3.811977 4.245207 1.791811 1.772167 0.000000 2.725551 2.700296 5.328363 3.874319 4.193858 2.938088 2.176707 4.598687 5.979571 5.484698 1.089487 3.438350 2.160471 3.898927 3.414042 5.618526 6.985161 5.607821 6.242240 5.061546 6.574101 5.389727 0.000000 4.883605 2.675965 5.907969 2.749745 4.580512 3.922021 2.171289 3.954930 6.901897 6.620258 3.435129 1.091734 3.898423 2.168266 3.419108 4.616544 7.844389 7.204576 6.712424 6.943823 7.588102 6.195776 4.337889 0.000000 4.770830 4.612663 7.705192 5.706317 6.507098 5.182751 3.400727 6.723585 8.443677 7.784255 2.154191 3.896712 1.089946 3.411254 2.160334 7.718505 9.449987 8.087029 8.659061 7.367007 8.872365 7.506497 2.481321 4.988345 0.000000 6.266118 4.606526 8.127424 5.020631 6.772452 5.805702 3.402836 6.310962 9.125876 8.633259 3.899753 2.154212 3.411666 1.090072 2.161379 7.033521 10.109014 9.267275 9.009216 8.774385 9.660049 8.119822 4.988898 2.493270 4.310880 0.000000 6.218187 5.315997 8.843891 6.139609 7.516468 6.277333 3.873192 7.387827 9.749880 9.100510 3.412224 3.410406 2.159566 2.159737 1.088962 8.280738 10.770519 9.622855 9.802651 8.940770 10.186657 8.648530 4.310128 4.317271 2.486923 2.487968 0.000000 1.2897959 0.3165188 0.2715545 -9.95704 -9.93910 -9.91960 -9.91762 -9.91567 -9.91385 -9.91146 -9.91131 -9.91060 -9.90910 -9.20904 -7.03463 -7.02040 -7.02011 -0.97929 -0.85879 -0.83592 -0.80413 -0.75471 -0.69826 -0.68828 -0.67302 -0.64677 -0.60321 -0.57651 -0.55960 -0.52971 -0.51273 -0.48700 -0.45868 -0.43556 -0.42994 -0.42754 -0.40995 -0.40488 -0.39270 -0.39064 -0.38259 -0.37381 -0.35273 -0.34704 -0.34019 -0.33236 -0.32588 -0.32006 -0.31124 -0.29142 -0.26254 -0.23642 -0.23219 -0.22929 -0.20762 -0.16513 -0.05377 -0.04178 -0.01126 0.02045 0.02380 0.07147 0.08607 0.09432 0.10177 0.10333 0.12675 0.12999 0.13686 0.13992 0.14764 0.14922 0.15972 0.16388 0.18137 0.18176 0.18929 0.19663 0.20531 0.20925 0.21484 0.22328 0.24176 0.24682 0.25289 0.26519 0.27695 0.28036 0.28678 0.29699 0.31023 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7.165641 0.000000 5.537009 5.599626 2.121507 5.260873 3.335112 4.641365 7.025078 3.922308 1.106398 2.719216 7.759080 7.893003 9.163180 9.274516 9.849796 3.736687 0.000000 4.893932 5.088388 2.155806 4.938247 3.050222 4.108179 6.435352 3.774508 1.114020 2.834262 6.931645 7.493807 8.335326 8.802493 9.182738 3.850761 1.796878 0.000000 5.271691 4.560439 2.125510 3.958239 2.602462 3.944402 5.969558 2.663816 1.101022 3.424205 6.791943 6.757579 8.166692 8.134647 8.766903 2.326445 1.786434 1.789213 0.000000 3.121656 4.777863 2.168056 5.304487 3.037071 3.387599 5.909227 4.438431 2.916477 1.112539 6.130882 7.111352 7.470100 8.290084 8.453506 5.039238 3.274427 2.833771 3.910383 0.000000 4.340716 5.451225 2.101095 5.651283 3.370250 4.177511 6.719894 4.549280 2.636730 1.106410 7.243990 7.707577 8.594977 8.988466 9.388799 4.859993 2.399561 3.046872 3.640905 1.794550 0.000000 2.830714 4.243641 2.119332 4.770322 2.692367 2.958834 5.335172 4.002257 3.410981 1.101566 5.795344 6.327472 7.076303 7.519057 7.851206 4.649009 3.646966 3.870355 4.219232 1.793149 1.785871 0.000000 2.695878 2.737934 5.390825 4.002004 4.307904 2.981984 2.184601 4.717787 6.404782 5.680375 1.092555 3.449667 2.174805 3.920821 3.442108 5.759815 7.390609 6.401643 6.532981 5.478289 6.786110 5.407830 0.000000 5.096824 2.639810 5.878021 2.540824 4.535203 3.935643 2.168597 3.782417 6.812400 6.739517 3.438895 1.093033 3.918123 2.187888 3.450839 4.371202 7.606212 7.410417 6.440973 7.249215 7.603691 6.343895 4.341808 0.000000 4.891646 4.653409 7.794370 5.770838 6.625153 5.274484 3.432227 6.795296 8.845208 8.054716 2.169235 3.920803 1.095511 3.437823 2.179494 7.786200 9.826920 8.878356 8.890437 7.878755 9.150786 7.632102 2.493240 5.013487 0.000000 6.552213 4.612477 8.161355 4.885501 6.795522 5.886877 3.434028 6.199005 9.164319 8.859168 3.924128 2.168370 3.437483 1.095489 2.181225 6.838070 10.011672 9.649036 8.839876 9.222683 9.799170 8.349375 5.016199 2.516786 4.347068 0.000000 6.475180 5.358461 8.934852 6.118341 7.613233 6.395484 3.924363 7.383701 10.003644 9.396344 3.446650 3.444618 2.181033 2.183208 1.095269 8.228642 10.943853 10.258550 9.855256 9.480950 10.443612 8.874534 4.345437 4.358840 2.514700 2.517120 0.000000 1.2454547 0.3064643 0.2571266 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6343 LenP2D= 20858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.38D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1049.48970410045 -1049.47876118746 0.010942912989 -1049.64988292385 -0.171121736385 -1049.71376817854 -0.063885254693 -1049.73848370222 -0.024715523678 -1049.74061805819 -0.002134355968 -1049.74093765296 -0.000319594777 -1049.74097032561 -0.000032672648 -1049.74097393886 -0.000003613246 -1049.74100078549 -0.000026846627 -1049.74100097904 -0.000000193557 -1049.74100092498 0.000000054060 -1049.74100112598 -0.000000200996 -1049.74100113035 -0.000000004369 -1049.74100113101 -0.000000000664 -1049.74100113105 -0.000000000041 -1049.74100113106 -0.000000000010 -1049.74100113 17 1.046070880093e+03 -4.585138069599e+03 1.428971110647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06167354e-01 7.18353792e-01 -2.67143753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010603985 0.057793271 0.003689373 -0.000251627 0.023372520 -0.000553574 -0.001323024 0.016034210 -0.015525175 -0.000358068 -0.032045411 -0.000873435 0.002589270 -0.014595835 0.005817064 0.004559228 -0.052346900 -0.003754378 0.015545588 -0.006012735 0.001570765 -0.008182043 0.021850176 0.000539316 0.005767638 -0.008642991 0.012032485 0.007834043 -0.007929615 0.012576101 0.004102587 0.001753246 -0.003378175 0.005873943 -0.006322830 0.003465132 -0.003421828 0.008064057 -0.005753005 -0.006410868 -0.006056365 0.005112809 -0.011131361 0.002843163 -0.000382363 0.000684927 -0.007783465 0.000259131 0.001781900 0.000773728 0.000162112 -0.003490532 0.005542531 -0.005310082 -0.000670350 -0.000053913 -0.000233517 -0.001121447 0.002839518 -0.005798099 0.001800122 -0.000545419 -0.000642614 0.000167307 -0.000088272 -0.001259997 0.001706370 0.000278609 -0.001224690 0.002404853 -0.000309563 0.000076697 -0.001260400 0.002516085 -0.002450971 -0.002258688 -0.001917198 0.002033068 -0.004333556 0.000989397 -0.000193976 0.057793271 0.011458434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.75451004852 -1049.75454042872 -0.000030380201 -1049.75453986032 0.000000568404 -1049.75454060993 -0.000000749611 -1049.75454062751 -0.000000017577 -1049.75454063625 -0.000000008744 -1049.75454063658 -0.000000000328 -1049.75454063656 0.000000000023 -1049.75454063659 -0.000000000033 -1049.75454064 9 1.045559852775e+03 -4.552511653260e+03 1.413030597447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723102 -14.084120 -14.025153 -14.016895 -9.984395 -9.956611 -9.950467 -9.927266 -9.922787 -9.922565 -9.911947 -9.911034 -9.910013 -9.908511 -9.908121 -9.202050 -7.028270 -7.013690 -7.013527 -0.970883 -0.860737 -0.807869 -0.794326 -0.751502 -0.704100 -0.680079 -0.670926 -0.654226 -0.609120 -0.572669 -0.555336 -0.525250 -0.511165 -0.483406 -0.459745 -0.439347 -0.424420 -0.423304 -0.408660 -0.405825 -0.390706 -0.385077 -0.377303 -0.367921 -0.357841 -0.353511 -0.341332 -0.330506 -0.323839 -0.311373 -0.304055 -0.285812 -0.269579 -0.242260 -0.232950 -0.229091 -0.209445 -0.157480 -0.056313 -0.040120 -0.027757 -0.011939 0.026547 0.072676 0.085676 0.093738 0.098821 0.102694 0.121250 0.127892 0.130188 0.136907 0.147642 0.150974 0.160493 0.162152 0.171751 0.177299 0.181741 0.186157 0.204077 0.207229 0.211135 0.220964 0.241303 0.249265 0.258692 0.263316 0.275101 0.281455 0.287053 0.298236 0.305303 0.315256 0.323702 0.330625 0.337999 0.347034 0.354471 0.356533 0.370360 0.374185 0.379011 0.389367 0.391688 0.399017 0.409064 0.416098 0.428312 0.431183 0.442718 0.452328 0.462261 0.465525 0.484591 0.493952 0.502820 0.520893 0.560749 0.576118 0.590057 0.602180 0.619088 0.622916 0.640755 0.646029 0.665251 0.674544 0.699853 0.703019 0.713911 0.777255 0.792490 0.837086 0.859854 0.865144 0.887150 0.905711 0.907179 0.928224 0.930247 0.943911 0.973958 0.996453 1.000175 1.019639 1.043239 1.057726 1.081812 1.104294 1.107774 1.120763 1.161474 1.178786 1.196869 1.214487 1.246181 1.258608 1.308624 1.410669 1.466422 1.485426 1.523669 5.876906 5.897262 5.961880 8.870379 22.278188 22.344712 22.534191 22.542112 22.554403 22.559309 22.592776 22.629084 22.671014 22.682556 22.767142 31.473336 31.501937 31.552592 217.785307 137.016815 22.045229 22.047965 22.048350 15.956976 15.956566 15.956520 15.957842 15.953789 15.957970 15.954738 15.955915 15.955957 15.956170 15.954654 21.398295 20.478678 20.497670 20.498171 1.906322 1.849456 2.271686 2.023258 1.819274 2.157335 1.625245 1.733578 1.454362 1.638298 1.605130 1.520228 1.573713 1.595001 1.602525 1.297246 1.411810 1.268309 1.648173 1.217331 1.368535 1.315511 1.383791 1.332765 1.487951 1.245496 1.102421 1.240646 1.048887 1.450968 1.523827 1.896310 2.235335 1.335699 1.981330 1.556007 1.185846 1.547354 1.774696 1.629293 1.396900 2.865655 1.910295 1.745685 1.505920 1.631448 1.648878 1.343799 1.289109 1.523758 1.679639 1.147906 1.265740 1.346572 1.354965 1.422844 1.404309 1.507876 1.171388 1.248390 1.420536 1.280068 1.621437 1.284903 1.229074 1.329958 1.648793 1.711044 1.636923 1.546842 1.626689 1.556703 1.327480 1.571303 1.416565 1.395348 1.423201 1.773603 1.752375 1.793885 1.697926 2.108129 1.561478 1.812390 1.858926 1.860844 1.627272 1.685516 1.970265 1.690988 2.505026 2.356580 1.978159 1.693772 2.238975 2.021553 2.959097 2.119269 2.228422 2.739400 2.525966 2.049487 2.259471 1.993342 3.370628 2.084009 2.192969 2.206077 2.289118 2.995144 2.368436 2.835393 2.601371 2.543028 2.990250 2.901673 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54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97495 1.00918 1.09798 0.90518 1.80321 1.78102 1.80308 0.22676 0.22888 0.22757 0.93431 0.64803 0.92439 0.93368 0.55939 0.97153 1.15924 0.83095 0.83214 0.73508 0.98767 0.92139 1.14721 0.10198 0.07679 0.41657 1.15906 0.83127 0.80514 0.71084 0.92321 1.00076 1.17265 0.08016 0.13046 0.35540 1.16007 0.82999 0.91189 0.82412 1.00300 0.89474 0.92153 0.08991 0.10027 0.30156 1.17429 0.81423 0.75645 0.28402 0.84984 0.90033 0.85468 -0.14930 -0.14848 0.22434 1.17431 0.81420 0.73215 0.64967 0.86432 0.74103 0.95598 0.12379 -0.04961 0.27273 1.17437 0.81413 0.76679 0.29447 0.79485 0.92044 0.86453 -0.10966 -0.04854 0.05386 1.17431 0.81422 0.76213 0.50267 0.85687 0.93295 0.83213 0.13111 0.15159 0.25471 1.17428 0.81434 0.73343 0.70419 0.86792 0.91168 0.89901 0.15118 0.18217 0.18329 1.17427 0.81439 0.73295 0.69893 0.94439 0.80801 0.93065 0.20404 0.10381 0.20918 1.17436 0.81409 0.75331 0.53300 0.92953 0.87516 0.81709 0.08261 0.17296 0.20627 1.17437 0.81408 0.75482 0.54710 0.92038 0.88642 0.81065 0.06506 0.18667 0.21436 1.17442 0.81415 0.75601 0.52640 0.91174 0.87737 0.81529 -0.00913 0.15553 0.19163 1.17442 0.81415 0.75590 0.52544 0.92011 0.87339 0.81078 0.02797 0.11314 0.19211 1.17442 0.81418 0.75554 0.53259 0.93797 0.85946 0.80634 0.14566 0.06417 0.15739 0.51268 0.22800 0.51259 0.26421 0.51014 0.27093 0.51428 0.24987 0.51061 0.27050 0.51239 0.27231 0.51125 0.24502 0.51329 0.22928 0.51054 0.21727 0.51568 0.25675 0.51554 0.25523 0.51560 0.25415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N C C C C C C C C C C C H H H H H H H H H H H H 0.003006 -0.209031 -0.168953 -0.037085 0.439599 -0.278580 0.474760 -0.412685 -0.621488 -0.620611 -0.358388 -0.373906 -0.213405 -0.207409 -0.247722 0.259323 0.223206 0.218927 0.235851 0.218893 0.215303 0.243733 0.257422 0.272191 0.227565 0.229232 0.230252 0.00000 6.43467930e-01 3.77740932e-01 -8.56097771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6355 0.9601 -0.2176 1.9090 -72.9486 -94.2795 -96.9853 -1.4989 -1.4815 -3.4284 15.1225 -6.2084 -8.9142 -1.4989 -1.4815 -3.4284 -23.8733 -49.5283 -6.0133 -7.6759 -18.0107 -2.6675 -12.2610 -14.5738 -1.2462 18.2983 -3865.2015 -998.9836 -247.3574 -66.9485 -47.2695 -83.1878 10.5359 -30.4126 24.0235 -853.9640 -803.3289 -202.5752 -23.6419 -4.7153 -12.2946 0 -1049.7545406 8.666E-9 7.731E-5 11.2432218,-4.6157595,-6.6274623,-1.1143622,-1.1014834,-2.5489661 C01 [X(C11H12Cl1N3)] 0.6434679 0.3777409 -0.0856098 @ -0.000019603 0.000082200 0.000017982 0.000014462 0.000452479 -0.000116918 -0.000058679 -0.000011299 -0.000062636 0.000054553 -0.000244677 0.000094842 0.000103927 0.000119791 0.000029759 -0.000130862 -0.000313466 0.000043244 -0.000084930 -0.000083921 0.000017641 -0.000009138 -0.000048990 -0.000014366 0.000049754 0.000008475 -0.000028570 0.000008123 0.000021676 -0.000010335 -0.000030133 0.000028551 -0.000026047 0.000058021 0.000028667 -0.000006326 0.000028562 0.000004844 0.000000291 -0.000019620 0.000029974 -0.000015966 0.000026319 -0.000027310 0.000014827 0.000012448 0.000014486 -0.000002177 -0.000003531 -0.000006117 -0.000006828 -0.000005700 -0.000018570 0.000028117 0.000000508 -0.000004682 -0.000003390 0.000000109 -0.000024327 0.000017782 -0.000000516 0.000002915 0.000007971 0.000003729 0.000001826 0.000006519 0.000011507 -0.000010780 0.000009891 -0.000011105 0.000001487 0.000003811 -0.000006212 -0.000009277 0.000004964 0.000000238 0.000008296 -0.000003578 0.000007772 -0.000002251 -0.000000503 209.59079999999994 AuxInfo=1/0/N:9,10,15,13,14,11,12,8,7,5,6,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27ClNNN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s5;s2;s4s5;s3;s3;s7;s7;s11;s12;s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000209327 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.59079999999994 0 1 AuxInfo=1/0/N:9,10,15,13,14,11,12,8,7,5,6,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27ClNNN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s5;s2;s4s5;s3;s3;s7;s7;s11;s12;s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29549.inp" -scrdir="/scratch/" chk=000209327-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 000209327 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000479 0.000083 0.037941 0.009257 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.042855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.1666046278 182 420 182 58 58 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:9,10,15,13,14,11,12,8,7,5,6,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27ClNNN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s5;s2;s4s5;s3;s3;s7;s7;s11;s12;s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813844 0.000000 3.489640 3.666176 0.000000 4.017415 1.396822 3.673963 0.000000 2.905822 2.286619 1.402878 2.336374 0.000000 1.800589 1.403136 2.566741 2.297447 1.414323 0.000000 3.345718 1.434739 5.050911 2.431528 3.699277 2.586179 0.000000 4.012161 2.187173 2.527662 1.359884 1.439639 2.235114 3.541174 0.000000 4.773007 4.680733 1.471277 4.383851 2.476177 3.759902 6.096151 3.094075 0.000000 3.270805 4.461187 1.467576 4.812964 2.507481 3.134165 5.693148 3.839484 2.482868 0.000000 3.261854 2.488583 5.733489 3.668120 4.498714 3.187644 1.416108 4.635644 6.786897 6.156499 0.000000 4.621622 2.445818 6.015795 2.853084 4.641017 3.744634 1.417376 4.138833 7.024195 6.751439 2.457312 0.000000 4.486102 3.768686 7.129976 4.817833 5.881224 4.571016 2.442567 5.916772 8.193627 7.511367 1.412171 2.825348 0.000000 5.551183 3.739889 7.357114 4.230803 5.989257 4.973592 2.443699 5.535732 8.387713 8.004867 2.828669 1.409382 2.442419 0.000000 5.501355 4.263236 7.847167 5.052920 6.519785 5.315962 2.829102 6.300782 8.911526 8.343332 2.454838 2.452458 1.413173 1.415196 0.000000 5.051296 3.217528 2.938065 2.113626 2.276703 3.301638 4.495462 1.088430 3.064545 4.355817 5.644711 4.904715 6.882223 6.289573 7.165641 0.000000 5.537009 5.599627 2.121507 5.260873 3.335112 4.641365 7.025079 3.922308 1.106398 2.719216 7.759081 7.893003 9.163180 9.274516 9.849797 3.736687 0.000000 4.893932 5.088389 2.155806 4.938248 3.050222 4.108179 6.435353 3.774508 1.114021 2.834263 6.931645 7.493807 8.335327 8.802494 9.182739 3.850761 1.796879 0.000000 5.271691 4.560440 2.125510 3.958239 2.602462 3.944402 5.969558 2.663816 1.101022 3.424206 6.791943 6.757579 8.166691 8.134647 8.766903 2.326445 1.786435 1.789213 0.000000 3.121656 4.777864 2.168056 5.304488 3.037071 3.387599 5.909228 4.438432 2.916477 1.112539 6.130883 7.111352 7.470100 8.290085 8.453507 5.039239 3.274427 2.833771 3.910384 0.000000 4.340715 5.451226 2.101095 5.651283 3.370251 4.177510 6.719894 4.549280 2.636730 1.106409 7.243990 7.707577 8.594977 8.988466 9.388799 4.859993 2.399562 3.046872 3.640905 1.794549 0.000000 2.830714 4.243642 2.119332 4.770323 2.692368 2.958834 5.335172 4.002258 3.410980 1.101566 5.795344 6.327473 7.076303 7.519058 7.851207 4.649010 3.646966 3.870355 4.219232 1.793149 1.785871 0.000000 2.695879 2.737934 5.390825 4.002005 4.307905 2.981984 2.184602 4.717787 6.404783 5.680376 1.092556 3.449667 2.174805 3.920821 3.442108 5.759815 7.390610 6.401644 6.532982 5.478290 6.786110 5.407831 0.000000 5.096824 2.639809 5.878021 2.540823 4.535203 3.935642 2.168596 3.782417 6.812399 6.739517 3.438895 1.093033 3.918123 2.187889 3.450840 4.371202 7.606212 7.410417 6.440972 7.249215 7.603691 6.343895 4.341809 0.000000 4.891646 4.653408 7.794369 5.770838 6.625153 5.274484 3.432226 6.795295 8.845208 8.054716 2.169234 3.920803 1.095512 3.437823 2.179494 7.786199 9.826920 8.878356 8.890436 7.878755 9.150785 7.632102 2.493239 5.013487 0.000000 6.552213 4.612476 8.161355 4.885501 6.795522 5.886876 3.434027 6.199005 9.164319 8.859168 3.924127 2.168370 3.437483 1.095489 2.181225 6.838070 10.011672 9.649036 8.839875 9.222684 9.799170 8.349375 5.016199 2.516786 4.347068 0.000000 6.475180 5.358460 8.934852 6.118341 7.613232 6.395483 3.924363 7.383701 10.003643 9.396344 3.446650 3.444618 2.181033 2.183208 1.095268 8.228642 10.943853 10.258550 9.855255 9.480950 10.443612 8.874534 4.345436 4.358840 2.514701 2.517119 0.000000 C11H12ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:9,10,15,13,14,11,12,8,7,5,6,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:27ClNNN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s5;s2;s4s5;s3;s3;s7;s7;s11;s12;s13s14;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2454546 0.3064643 0.2571265 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= 7021 NPrTT= 35330 LenC2= 6343 LenP2D= 20858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.38D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1049.51698786354 -1049.26128496332 0.255702900219 -1049.62052386953 -0.359238906210 -1049.73755501428 -0.117031144754 -1049.75171585043 -0.014160836150 -1049.75411133703 -0.002395486595 -1049.75439302528 -0.000281688250 -1049.75447391497 -0.000080889692 -1049.75448751293 -0.000013597963 -1049.75451019912 -0.000022686188 -1049.75451002299 0.000000176130 -1049.75451052915 -0.000000506160 -1049.75451061247 -0.000000083319 -1049.75451064373 -0.000000031266 -1049.75451064512 -0.000000001387 -1049.75451064521 -0.000000000087 -1049.75451064523 -0.000000000020 -1049.75451065 17 1.045559984674e+03 -4.552511800587e+03 1.413030700639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 5.10D+02 1.29D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 1.08D+02 2.09D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 7.11D-01 1.52D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 4.72D-04 1.73D-03. 56 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 9.74D-08 2.61D-05. 10 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 6.12D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 1.14D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.790 9.202 144.383 -3.173 11.744 80.653 402.615 28.634 307.341 -4.983 37.178 134.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297S 2017-11-12T10:36:17.000+01:00 -100.72311 -14.08412 -14.02515 -14.01689 -9.98439 -9.95660 -9.95046 -9.92727 -9.92278 -9.92257 -9.91194 -9.91103 -9.91001 -9.90850 -9.90812 -9.20205 -7.02827 -7.01369 -7.01353 -0.97088 -0.86074 -0.80787 -0.79432 -0.75150 -0.70410 -0.68007 -0.67092 -0.65423 -0.60912 -0.57267 -0.55533 -0.52525 -0.51116 -0.48341 -0.45974 -0.43934 -0.42442 -0.42330 -0.40866 -0.40582 -0.39070 -0.38508 -0.37730 -0.36792 -0.35784 -0.35351 -0.34133 -0.33050 -0.32384 -0.31137 -0.30405 -0.28581 -0.26958 -0.24226 -0.23295 -0.22909 -0.20944 -0.15748 -0.05631 -0.04012 -0.02776 -0.01194 0.02655 0.07270 0.08568 0.09374 0.09882 0.10270 0.12126 0.12790 0.13019 0.13691 0.14765 0.15099 0.16050 0.16215 0.17175 0.17731 0.18176 0.18618 0.20408 0.20725 0.21113 0.22098 0.24129 0.24927 0.25871 0.26333 0.27511 0.28146 0.28707 0.29824 0.30531 0.31528 0.32372 0.33061 0.33800 0.34703 0.35448 0.35654 0.37036 0.37419 0.37905 0.38937 0.39168 0.39901 0.40910 0.41609 0.42832 0.43120 0.44275 0.45235 0.46227 0.46555 0.48459 0.49396 0.50284 0.52092 0.56074 0.57614 0.59008 0.60220 0.61908 0.62292 0.64078 0.64604 0.66523 0.67454 0.69985 0.70301 0.71391 0.77727 0.79251 0.83710 0.85987 0.86517 0.88718 0.90571 0.90719 0.92823 0.93026 0.94393 0.97398 0.99645 1.00019 1.01966 1.04326 1.05774 1.08183 1.10431 1.10778 1.12078 1.16149 1.17878 1.19684 1.21450 1.24619 1.25861 1.30862 1.41067 1.46642 1.48543 1.52369 5.87692 5.89727 5.96189 8.87037 22.27819 22.34472 22.53420 22.54211 22.55441 22.55931 22.59278 22.62909 22.67102 22.68256 22.76715 31.47334 31.50194 31.55260 217.78530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N C C C C C C C C C C C H H H H H H H H H H H H 0.002946 -0.208939 -0.169091 -0.037082 0.439777 -0.278543 0.474687 -0.412730 -0.621424 -0.620635 -0.358387 -0.373883 -0.213441 -0.207386 -0.247713 0.259339 0.223185 0.218904 0.235842 0.218884 0.215308 0.243742 0.257395 0.272199 0.227566 0.229233 0.230246 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 15 Cl N N N C C C C C C C C C C C 0.002946 -0.208939 -0.169091 -0.037082 0.439777 -0.278543 0.474687 -0.153391 0.056507 0.057299 -0.100992 -0.101684 0.014125 0.021847 -0.017467 0.00000 -6.54604328e-01 3.62437163e-01 6.67486477e-02 2.37789688e+02 9.20160451e+00 1.44382509e+02 -3.17334900e+00 1.17440314e+01 8.06528805e+01 -5.5084 -3.3692 -0.0009 -0.0007 0.0022 4.9385 29.7543 42.6855 48.6620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6660 42.6667 48.6205 68.9239 103.1121 148.5215 172.7637 203.1936 214.8008 230.0292 279.6213 294.0931 306.1382 377.4361 397.0635 409.4094 467.0337 523.5950 552.6325 595.9117 607.2903 619.6797 661.2243 695.6141 707.1740 765.4450 805.6301 841.9064 910.4671 919.5384 940.6471 973.3887 988.4927 991.5152 1021.8476 1048.2978 1057.3952 1061.3044 1090.7880 1092.1153 1133.1683 1159.3405 1172.3881 1187.4744 1198.6304 1230.9245 1265.7524 1321.8190 1366.7734 1374.9094 1386.3525 1396.6464 1432.0321 1446.3987 1450.8765 1462.4769 1471.3188 1480.7170 1488.3991 1494.9176 1593.5647 1602.9853 1612.1179 2911.8947 2926.4113 3018.9858 3022.5450 3099.1946 3105.9733 3131.2182 3142.5565 3161.2052 3179.2461 3183.9128 3221.2220 2.8768 3.3577 4.4383 1.5506 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6.4535 6.5191 6.5555 6.7065 1.1813 3.5786 1.1545 2.4809 0.6383 1.5819 5.1042 3.2797 1.3391 1.1232 0.9513 3.7169 0.1302 3.0424 0.4913 1.2148 2.4123 6.1134 2.7002 8.3548 6.0229 1.9177 5.2628 40.5516 16.2400 68.1247 30.3497 0.1988 10.3027 1.9246 80.9746 1.3829 0.1341 0.3285 3.1084 6.4295 42.8005 12.0158 8.2137 5.0774 15.4451 31.3864 0.2513 10.0398 48.6772 9.5542 16.0051 1.8034 46.0683 136.0245 14.0692 49.3143 2.9790 9.8727 2.0460 7.3892 67.5040 16.6411 95.4628 52.3828 50.2855 185.8309 25.3266 113.8165 138.9518 81.2547 20.6465 16.3705 28.2867 0.3954 17.9001 34.4802 6.3154 1.9648 3.7315 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.01 0.14 0.01 0.00 0.04 0.02 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.04 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.11 0.03 0.02 -0.10 -0.25 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.02 0.01 -0.06 -0.01 -0.01 -0.04 0.01 0.00 -0.07 0.00 -0.01 -0.03 0.07 -0.18 -0.07 -0.23 0.34 -0.15 0.09 0.23 0.36 -0.10 0.02 -0.38 0.06 -0.20 -0.35 0.10 -0.20 -0.23 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