Gaussian 09 GINC-KIMIK2076 CBGUSER 000191756 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,17,9,16,8,7,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2/rA:24NN2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:s1;;;;s1s3;s6;s1;s2s7;s8;s8;s4s7;s10;s11;s13s14;s3s4;s5s12;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5174.inp" -scrdir="/scratch/" chk=000191756.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 2 6 8 9 6 16 12 16 17 7 9 12 10 11 18 13 19 14 20 17 15 21 15 22 23 24 1.3791 1.403 1.4458 1.3458 1.3743 1.3483 1.3487 1.3888 1.1542 1.4507 1.4388 1.4112 1.404 1.4073 1.0824 1.3974 1.0931 1.3954 1.0925 1.4422 1.3979 1.0906 1.3994 1.0905 1.0892 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 6 12 1 1 3 6 6 9 1 1 10 2 2 7 8 8 13 8 8 14 4 4 7 10 10 15 11 11 15 13 13 14 3 3 4 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 8 8 9 16 16 3 7 7 9 12 12 10 11 11 7 18 18 13 19 19 14 20 20 7 17 17 15 21 21 15 22 22 14 23 23 4 24 24 109.9295 120.7563 129.3105 108.961 114.7901 118.2577 130.779 106.152 123.0688 105.1756 116.4578 138.3663 119.8219 119.1174 121.0605 109.7818 123.0874 127.1308 118.8837 121.4543 119.661 118.9952 120.6957 120.3084 120.9111 117.9801 121.1088 120.6259 119.3485 120.0256 120.4956 119.5178 119.9866 119.9382 120.0613 120.0005 126.5141 117.8604 115.6255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 5 5 17 17 12 12 18 18 -1 -2 179.4277 estimate D2E/DX2|estimate D2E/DX2 180.0002 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 8 2 2 8 8 2 2 6 6 1 1 16 16 6 6 16 16 12 12 1 1 3 3 6 6 12 12 6 6 9 9 1 1 11 11 1 1 10 10 8 8 19 19 8 8 20 20 10 10 21 21 11 11 22 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 6 6 6 6 8 8 8 8 9 9 6 6 16 16 12 12 16 16 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 9 3 7 3 7 10 11 10 11 7 18 1 7 4 24 7 17 3 24 9 12 9 12 2 18 2 18 4 17 4 17 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 -0.0095 -179.371 -179.8717 -0.0701 -0.5809 179.2206 -162.87 16.9875 17.9059 -162.2366 0.0875 -179.8489 179.5575 -0.215 0.1876 -179.8689 -0.1144 179.9065 -0.0269 -179.9715 0.1169 -179.7284 179.9376 0.0923 -0.1276 179.8056 179.664 -0.4029 0.0815 -179.9401 -179.6938 0.2846 -179.8324 -0.1848 0.3129 179.9605 -179.9652 -0.2861 -0.1095 179.5696 -0.282 179.786 -179.9361 0.132 -0.1283 179.9372 -179.8087 0.2568 0.0504 -179.9304 179.9819 0.0011 0.1586 -179.8606 -179.9073 0.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35889 LenC2= 6087 LenP2D= 20801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.36D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.01401 0.01652 0.01692 0.01722 0.01739 0.01872 0.01966 0.02029 0.02053 0.02070 0.02081 0.02103 0.02106 0.02108 0.02116 0.02119 0.02127 0.02205 0.04926 0.07068 0.07578 0.13483 0.15478 0.15994 0.16000 0.16001 0.16011 0.16033 0.20940 0.21987 0.22112 0.23431 0.23771 0.24281 0.24658 0.25019 0.25594 0.25737 0.30386 0.32785 0.33310 0.34472 0.34568 0.34746 0.34793 0.34941 0.35760 0.36605 0.38245 0.39494 0.41200 0.41726 0.42368 0.42943 0.44415 0.44998 0.45796 0.45984 0.47560 0.48785 0.50008 0.52851 0.53750 0.54558 1.19634 RFO step: Lambda=-3.33920286D-08. 1 2 0.00029577 0.00000005 0.00000003 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66624 2.62752 2.72030 2.55528 2.57643 2.57334 2.58812 2.59855 2.25684 2.72784 2.70875 2.68436 2.67765 2.67652 2.05612 2.66682 2.06368 2.66377 2.06350 2.72975 2.67059 2.06979 2.67315 2.06970 2.06941 2.06569 1.92665 2.07608 2.28046 1.86481 1.98641 2.04574 2.25407 1.86003 2.16909 1.83807 2.02560 2.41951 2.10030 2.07275 2.11013 1.93521 2.08914 2.25883 2.07652 2.09558 2.11108 2.08056 2.08531 2.11732 2.10918 2.05744 2.11657 2.10862 2.07842 2.09614 2.10555 2.08146 2.09618 2.08498 2.09949 2.09871 2.23035 2.03240 2.02043 3.12010 3.14153 0.00046 3.14155 3.14069 -0.00053 -0.00032 -3.14154 3.13825 -0.00339 -0.00397 3.13758 -0.00020 3.14140 -3.14116 -0.00001 -0.00026 3.14134 0.00025 -3.14140 0.00014 -3.14145 0.00039 3.14159 -3.14085 0.00035 -0.00012 3.14147 -3.14118 0.00041 -0.00047 3.14119 3.14055 -0.00098 3.14153 0.00006 -0.00001 -3.14148 -3.14145 0.00013 0.00009 -3.14151 -0.00011 3.14139 3.14135 -0.00033 -0.00005 3.14141 3.14156 -0.00017 0.00015 3.14159 -3.14134 0.00009 -0.00008 -3.14151 -3.14153 0.00022 -0.00005 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00001 0.00008 -0.00003 -0.00001 -0.00011 -0.00008 0.00026 0.00024 0.00034 0.00032 -0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00009 -0.00001 -0.00008 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00007 0.00008 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00015 0.00009 0.00000 0.00007 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00003 -0.00007 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00008 0.00005 0.00004 0.00003 0.00004 0.00002 -0.00008 0.00006 0.00007 -0.00010 0.00003 0.00007 -0.00009 0.00003 -0.00006 -0.00015 0.00021 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00006 0.00003 0.00006 -0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00007 0.00000 -0.00013 0.00000 -0.00059 -0.00025 0.00021 0.00064 -0.00018 0.00024 -0.00028 -0.00029 0.00015 0.00014 0.00030 0.00025 0.00057 0.00007 -0.00022 0.00006 0.00004 -0.00007 0.00017 -0.00011 -0.00043 -0.00030 -0.00003 0.00010 0.00008 0.00014 -0.00011 -0.00005 -0.00016 -0.00005 0.00004 0.00015 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00006 0.00000 0.00006 0.00005 0.00008 0.00002 0.00005 0.00001 0.00004 -0.00005 -0.00001 -0.00004 -0.00007 -0.00006 -0.00010 -0.00015 0.00010 0.00001 0.00009 0.00000 -0.00004 0.00001 0.00005 0.00002 0.00003 -0.00009 0.00007 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00006 0.00001 -0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00006 0.00005 0.00003 0.00003 0.00000 -0.00008 0.00008 0.00007 -0.00011 0.00004 0.00007 -0.00008 0.00002 -0.00006 -0.00019 0.00025 -0.00003 -0.00003 0.00006 -0.00002 -0.00005 0.00006 0.00004 0.00006 -0.00010 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00007 -0.00001 -0.00018 -0.00002 -0.00058 -0.00017 0.00018 0.00063 -0.00029 0.00016 -0.00002 -0.00004 0.00049 0.00046 0.00029 0.00026 0.00055 0.00003 -0.00019 0.00007 0.00002 -0.00008 0.00017 -0.00009 -0.00043 -0.00029 -0.00001 0.00013 0.00008 0.00012 -0.00010 -0.00006 -0.00015 -0.00005 0.00005 0.00015 -0.00003 -0.00009 -0.00001 -0.00006 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00008 0.00007 0.00014 0.00006 0.00009 0.00004 0.00008 0.00002 0.00005 -0.00005 -0.00002 -0.00005 -0.00008 -0.00009 -0.00012 2.66609 2.62762 2.72031 2.55537 2.57642 2.57330 2.58813 2.59861 2.25685 2.72787 2.70865 2.68442 2.67766 2.67654 2.05611 2.66679 2.06368 2.66370 2.06351 2.72970 2.67054 2.06979 2.67315 2.06970 2.06940 2.06571 1.92667 2.07600 2.28052 1.86486 1.98644 2.04577 2.25407 1.85995 2.16917 1.83815 2.02549 2.41955 2.10037 2.07267 2.11014 1.93516 2.08895 2.25908 2.07649 2.09555 2.11114 2.08054 2.08526 2.11738 2.10922 2.05750 2.11646 2.10864 2.07840 2.09615 2.10556 2.08143 2.09620 2.08499 2.09946 2.09873 2.23029 2.03247 2.02042 3.11992 3.14151 -0.00012 3.14137 3.14087 0.00010 -0.00062 -3.14138 3.13823 -0.00344 -0.00348 3.13804 0.00010 -3.14153 -3.14061 0.00002 -0.00045 3.14141 0.00027 -3.14149 0.00031 -3.14154 -0.00004 3.14130 -3.14086 0.00048 -0.00004 3.14159 -3.14128 0.00035 -0.00062 3.14114 3.14060 -0.00083 3.14149 -0.00003 -0.00002 -3.14154 -3.14145 0.00015 0.00006 -3.14152 -0.00010 3.14147 3.14142 -0.00019 0.00001 3.14150 -3.14159 -0.00010 0.00017 -3.14155 -3.14139 0.00007 -0.00013 3.14159 3.14157 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.001073 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.627365e-08 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 1 1 1 2 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 2 6 8 9 6 16 12 16 17 7 9 12 10 11 18 13 19 14 20 17 15 21 15 22 23 24 1.4109 1.3904 1.4395 1.3522 1.3634 1.3618 1.3696 1.3751 1.1943 1.4435 1.4334 1.4205 1.417 1.4164 1.088 1.4112 1.0921 1.4096 1.092 1.4445 1.4132 1.0953 1.4146 1.0952 1.0951 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 6 12 1 1 3 6 6 9 1 1 10 2 2 7 8 8 13 8 8 14 4 4 7 10 10 15 11 11 15 13 13 14 3 3 4 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 8 8 9 16 16 3 7 7 9 12 12 10 11 11 7 18 18 13 19 19 14 20 20 7 17 17 15 21 21 15 22 22 14 23 23 4 24 24 110.3889 118.9504 130.6607 106.8459 113.8129 117.2121 129.1486 106.5717 124.2797 105.3138 116.0584 138.6278 120.3386 118.7601 120.9014 110.8796 119.6988 129.4215 118.976 120.068 120.956 119.2074 119.4792 121.3133 120.8471 117.8827 121.2702 120.8152 119.0845 120.1003 120.6392 119.2586 120.1022 119.4607 120.2918 120.2474 127.7898 116.4479 115.7623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 5 17 12 18 -1 178.7686 -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 6 8 2 2 8 8 2 2 6 6 1 1 16 16 6 6 16 16 12 12 1 1 3 3 6 6 12 12 6 6 9 9 1 1 11 11 1 1 10 10 8 8 19 19 8 8 20 20 10 10 21 21 11 11 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 6 6 6 6 8 8 8 8 9 9 6 6 16 16 12 12 16 16 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 9 3 7 3 7 10 11 10 11 7 18 1 7 4 24 7 17 3 24 9 12 9 12 2 18 2 18 4 17 4 17 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 0.0262 179.9974 179.9482 -0.0303 -0.0185 -179.997 179.8083 -0.1945 -0.2274 179.7699 -0.0113 -180.011 -179.9754 -0.0003 -0.0148 179.9853 0.0143 -179.9892 0.0081 -179.992 0.0223 179.9997 -179.9575 0.0199 -0.0068 179.9929 -179.9762 0.0235 -0.0267 179.9769 179.9404 -0.056 179.9964 0.0037 -0.0008 -179.9935 -179.992 0.0074 0.0052 -179.9953 -0.0063 179.9883 179.9863 -0.0191 -0.0026 179.9895 -180.0021 -0.0099 0.0088 -180.0001 -179.9857 0.0054 -0.0043 180.0046 180.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:15,13,14,10,11,17,9,16,8,7,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2/rA:24NN2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:s1;;;;s1s3;s6;s1;s2s7;s8;s8;s4s7;s10;s11;s13s14;s3s4;s5s12;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379117 0.000000 2.524984 3.624765 0.000000 4.132112 4.602004 2.444361 0.000000 5.786505 5.354839 5.426900 3.445734 0.000000 1.402956 2.277999 1.374286 2.753997 4.891840 0.000000 2.281453 2.278659 2.483684 2.401216 3.534234 1.450657 0.000000 1.445825 2.455963 3.217488 5.296946 7.226143 2.574647 3.704327 0.000000 2.217979 1.345843 3.618729 3.817538 4.024795 2.295095 1.438838 3.585883 0.000000 2.465892 3.710246 3.096922 5.473679 7.931675 3.056767 4.431248 1.403998 4.669258 0.000000 2.459906 2.858562 4.574522 6.532731 8.087507 3.787974 4.681728 1.407312 4.176034 2.447572 0.000000 3.593959 3.681646 2.831484 1.348667 2.596358 2.433129 1.411209 4.953956 2.664017 5.462964 6.028639 0.000000 3.737464 4.855446 4.404859 6.823224 9.322325 4.445258 5.809920 2.412286 5.941691 1.397354 2.805126 6.855969 0.000000 3.733211 4.246355 5.533503 7.689635 9.452662 4.970837 6.000332 2.414818 5.565466 2.808138 1.395367 7.309227 2.421736 0.000000 4.233596 5.074858 5.468968 7.818929 10.008019 5.239856 6.477995 2.787794 6.319460 2.428352 2.426326 7.668737 1.397892 1.399360 0.000000 3.658385 4.516936 1.348251 1.388813 4.773587 2.293524 2.731162 4.534904 4.125051 4.425179 5.868980 2.349733 5.702854 6.872219 6.806573 0.000000 4.765220 4.508987 4.272859 2.392481 1.154183 3.778053 2.484866 6.187640 3.243760 6.824449 7.132854 1.442207 8.217997 8.472118 8.953363 3.664993 0.000000 3.252169 2.138531 4.636499 4.445771 3.738245 3.351373 2.263172 4.552401 1.082375 5.702645 4.954522 3.147838 6.937164 6.341767 7.213339 4.990178 3.246917 0.000000 2.712574 4.059037 2.392174 4.793806 7.555883 2.775824 4.201058 2.183499 4.757220 1.093075 3.444356 5.006331 2.158506 3.901144 3.414529 3.627026 6.418866 5.826968 0.000000 2.688094 2.535237 5.077836 6.740314 7.829195 4.062322 4.644222 2.177986 3.839019 3.438195 1.092454 6.037855 3.897574 2.163115 3.417092 6.281782 6.975092 4.429382 4.350565 0.000000 4.615693 5.815740 4.803453 7.234329 9.977000 5.111372 6.528590 3.400686 6.819990 2.153104 3.895727 7.444365 1.090602 3.410605 2.160841 6.003517 8.847909 7.845717 2.472809 4.988174 0.000000 4.610201 4.894903 6.561347 8.644983 10.193955 5.911446 6.829158 3.404261 6.230165 3.898606 2.153034 8.177000 3.409986 1.090472 2.161639 7.888789 9.265721 6.891395 4.991597 2.483957 4.311305 0.000000 5.322794 6.138761 6.462963 8.847482 11.095668 6.309878 7.564444 3.876993 7.398568 3.413577 3.411330 8.741778 2.160061 2.160733 1.089200 7.785468 10.037180 8.275848 4.309586 4.313910 2.489224 2.488983 0.000000 4.602174 5.566475 2.105260 2.116155 5.549288 3.302740 3.835410 5.289698 5.228945 4.926055 6.652362 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15925 0.83090 0.83374 0.74887 0.99775 0.92438 1.13361 0.15693 0.07311 0.40366 1.16000 0.83006 0.90927 0.80922 1.02928 0.93751 0.87282 0.05622 0.09578 0.28237 1.15975 0.83028 0.88944 0.74706 1.10067 0.98409 0.84248 0.14313 0.02443 0.28686 1.15980 0.83023 0.89291 0.76508 1.11053 0.97312 0.82981 0.19454 -0.01112 0.27771 1.16040 0.82959 0.95282 0.75034 1.02637 0.89269 0.80876 0.15337 0.18793 0.20149 1.17429 0.81410 0.76470 0.29118 0.86490 0.88416 0.83135 0.07336 -0.01634 0.19634 1.17427 0.81386 0.75243 0.47082 0.91379 0.91477 0.81331 -0.08314 -0.07415 0.24619 1.17436 0.81407 0.76711 0.28602 0.78314 0.95696 0.84759 -0.09842 -0.15941 0.17112 1.17431 0.81409 0.76068 0.56594 0.86171 0.94945 0.80783 0.11127 0.14211 0.21349 1.17433 0.81406 0.75309 0.54246 0.94734 0.91579 0.77708 0.06471 0.13433 0.22710 1.17433 0.81406 0.75231 0.54522 0.92295 0.93467 0.77718 0.06249 0.19074 0.22448 1.17431 0.81400 0.76714 0.33623 0.91219 0.89231 0.80096 0.01406 -0.02275 0.19516 1.17438 0.81410 0.75590 0.52582 0.92002 0.93312 0.76828 -0.01888 0.12620 0.22686 1.17439 0.81412 0.75648 0.51718 0.92840 0.92418 0.76849 0.03200 0.05724 0.22793 1.17439 0.81414 0.75701 0.52273 0.94725 0.90630 0.76659 0.14620 -0.00861 0.21624 1.17447 0.81415 0.78465 0.48672 0.83323 0.96734 0.74931 0.20290 0.14566 0.19874 1.17452 0.81355 0.78458 0.27561 0.92187 0.84170 0.80705 0.16300 0.20490 0.18822 0.51017 0.20163 0.50841 0.19709 0.51058 0.20729 0.51716 0.24659 0.51721 0.24492 0.51795 0.24404 0.50716 0.23395 -4.7320 -0.4607 0.0042 4.7544 -110.7372 -92.3226 -98.5985 -0.9457 0.7201 -2.6906 -10.1844 8.2302 1.9542 -0.9457 0.7201 -2.6906 -232.5790 -8.3410 -0.1157 -9.4480 -15.4270 -3.3823 16.2636 0.8839 -0.2506 9.2453 -5591.7644 -936.7823 -125.3675 -130.5480 24.3802 2.3251 11.6781 -2.3209 27.3070 -1010.2827 -904.2247 -199.1415 -27.2695 0.5862 0.6685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1618999999999 AuxInfo=1/0/N:15,13,14,10,11,17,9,16,8,7,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2/rA:24NN2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:s1;;;;s1s3;s6;s1;s2s7;s8;s8;s4s7;s10;s11;s13s14;s3s4;s5s12;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410913 0.000000 2.487109 3.631276 0.000000 4.129686 4.641996 2.457665 0.000000 5.823898 5.404821 5.477444 3.504312 0.000000 1.390422 2.300189 1.363387 2.759513 4.928167 0.000000 2.271981 2.294493 2.481834 2.426650 3.578954 1.443510 0.000000 1.439518 2.455431 3.189320 5.296341 7.259188 2.571731 3.692751 0.000000 2.219210 1.352198 3.606034 3.839014 4.064526 2.287207 1.433406 3.573490 0.000000 2.478011 3.754288 3.054498 5.466570 7.990766 3.065820 4.444008 1.416954 4.694082 0.000000 2.457691 2.803955 4.582273 6.558954 8.112264 3.799449 4.668130 1.416354 4.136298 2.464784 0.000000 3.588510 3.706526 2.839363 1.369572 2.638639 2.429622 1.420500 4.948893 2.669918 5.471651 6.032687 0.000000 3.759164 4.891794 4.399688 6.841350 9.394111 4.474050 5.834887 2.436539 5.968165 1.411221 2.828062 6.882861 0.000000 3.746182 4.213545 5.560362 7.733858 9.495872 5.000670 6.005363 2.437523 5.543849 2.831934 1.409604 7.332161 2.442254 0.000000 4.261138 5.085888 5.495951 7.864698 10.077944 5.281862 6.504478 2.821721 6.331739 2.456017 2.453649 7.706619 1.413214 1.414572 0.000000 3.631979 4.531025 1.361752 1.375096 4.811298 2.283068 2.726746 4.519673 4.114672 4.397610 5.889198 2.342866 5.709879 6.913921 6.847928 0.000000 4.768449 4.536305 4.283183 2.410974 1.194268 3.777969 2.496936 6.187680 3.258676 6.843566 7.133827 1.444522 8.251942 8.491274 8.992335 3.660400 0.000000 3.249608 2.114270 4.643487 4.505848 3.813957 3.356068 2.284576 4.526915 1.088050 5.725332 4.879189 3.191845 6.953851 6.281604 7.199983 5.008679 3.307208 0.000000 2.707584 4.110139 2.291686 4.748508 7.605164 2.758513 4.202013 2.179655 4.782092 1.092051 3.451295 4.994163 2.183933 3.923950 3.449149 3.549209 6.422649 5.862723 0.000000 2.664582 2.417503 5.073759 6.751494 7.818105 4.051251 4.599930 2.172697 3.754700 3.447211 1.091956 6.016469 3.919890 2.186156 3.449895 6.288468 6.946727 4.295987 4.343140 0.000000 4.640642 5.867157 4.793063 7.245455 10.057557 5.141516 6.560444 3.426809 6.858939 2.166544 3.923337 7.473875 1.095285 3.437345 2.179308 6.002823 8.887036 7.881552 2.505453 5.015133 0.000000 4.622194 4.841087 6.599244 8.697854 10.226608 5.942917 6.829076 3.428219 6.193251 3.927167 2.166947 8.199437 3.437100 1.095240 2.180515 7.942800 9.279968 6.803644 5.019170 2.512516 4.346354 0.000000 5.356211 6.152560 6.501524 8.902880 11.172282 6.359843 7.597682 3.916806 7.415061 3.447192 3.444917 8.787825 2.181193 2.181943 1.095084 7.839330 10.083365 8.264033 4.354221 4.356349 2.514881 2.515516 0.000000 4.551387 5.561121 2.091705 2.095814 5.591192 3.272734 3.819588 5.247617 5.204993 4.857256 6.654900 3.314184 6.043496 7.551556 7.299480 1.093117 4.505456 6.100376 3.866251 7.164304 6.144026 8.616254 8.219694 0.000000 1.3881716 0.2649773 0.2225053 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= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6786 NPrTT= 35889 LenC2= 6088 LenP2D= 20793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.32D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -734.013482549958 -733.971138093773 0.042344456185 -734.169879672556 -0.198741578783 -734.182723253000 -0.012843580444 -734.210767524949 -0.028044271948 -734.213966670974 -0.003199146025 -734.214469517284 -0.000502846311 -734.214527717507 -0.000058200223 -734.214531788118 -0.000004070611 -734.214486424140 0.000045363978 -734.214486263607 0.000000160533 -734.214486627429 -0.000000363822 -734.214486670981 -0.000000043552 -734.214486687692 -0.000000016711 -734.214486689485 -0.000000001793 -734.214486689626 -0.000000000141 -734.214486689636 -0.000000000010 -734.214486689646 -0.000000000010 -734.214486690 18 7.311311963942e+02 -3.778728236918e+03 1.277566796746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86170432e+00 -1.81243039e-01 1.63707893e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004801790 -0.021506141 0.000277800 -0.007654999 0.023955648 -0.000460250 -0.014247225 0.009259408 0.000668566 -0.001569557 -0.021386701 -0.000422658 0.077816074 0.045793652 0.000457990 0.008697430 -0.004377219 0.000223651 -0.015529407 0.005032959 0.000266381 0.013028969 0.005870624 -0.000719870 0.005884878 -0.015336378 -0.000738750 0.007791891 -0.008983493 0.003276961 0.007251916 0.009084251 -0.001544963 0.001829601 0.005956235 0.000220236 -0.003178181 -0.008634349 0.001932143 -0.006487768 0.006823125 -0.002134199 -0.011871135 -0.002240738 -0.000187756 0.014153864 0.000465045 -0.000345124 -0.074269439 -0.043991257 -0.000435208 -0.002482483 0.005949045 0.000180548 0.001569359 0.001936805 -0.001236434 0.002522774 -0.000708116 0.000488598 -0.000795507 -0.002764448 0.000913313 -0.001774640 0.002413337 -0.000852863 -0.004066591 -0.000790727 -0.000029748 -0.001421616 0.008179430 0.000201636 0.077816074 0.016383505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.221918753039 -734.221939273275 -0.000020520236 -734.221938891878 0.000000381397 -734.221939397977 -0.000000506099 -734.221939457853 -0.000000059875 -734.221939473910 -0.000000016058 -734.221939474298 -0.000000000387 -734.221939474418 -0.000000000120 -734.221939474387 0.000000000031 -734.221939474 9 7.307641313899e+02 -3.771201166809e+03 1.274026844633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15926 0.83089 0.83338 0.75288 0.99912 0.92356 1.12990 0.15011 0.08407 0.39890 1.16010 0.82995 0.91711 0.82466 1.02518 0.91004 0.87219 0.05920 0.09934 0.28595 1.15977 0.83024 0.89084 0.75780 1.09238 0.98360 0.84691 0.15213 0.02508 0.28465 1.15984 0.83019 0.89617 0.77193 1.10583 0.96269 0.83362 0.18606 -0.00093 0.27672 1.16050 0.82954 0.96013 0.77499 1.00149 0.88146 0.80150 0.16397 0.20053 0.21428 1.17426 0.81408 0.76700 0.26835 0.87101 0.89090 0.83244 0.07388 -0.02780 0.19086 1.17426 0.81385 0.75286 0.46356 0.91260 0.91248 0.81825 -0.08518 -0.07929 0.24025 1.17437 0.81408 0.76604 0.30294 0.78371 0.96112 0.83539 -0.09483 -0.17361 0.20834 1.17432 0.81407 0.76162 0.57345 0.86107 0.95133 0.80189 0.10220 0.14474 0.21217 1.17435 0.81407 0.75227 0.55674 0.94427 0.92166 0.76266 0.05517 0.13146 0.23596 1.17435 0.81407 0.75164 0.55660 0.91766 0.94239 0.76467 0.04990 0.19153 0.23169 1.17435 0.81401 0.76642 0.35259 0.90703 0.88434 0.79726 0.00552 -0.02430 0.19740 1.17441 0.81412 0.75542 0.53869 0.91368 0.93962 0.75099 -0.01618 0.11113 0.24175 1.17442 0.81413 0.75584 0.53079 0.92253 0.93028 0.75116 0.03464 0.04495 0.24214 1.17442 0.81416 0.75649 0.53442 0.94168 0.90846 0.75280 0.14165 -0.02272 0.23980 1.17447 0.81413 0.78631 0.47835 0.83632 0.97153 0.74793 0.20459 0.15283 0.19906 1.17458 0.81361 0.78790 0.30501 0.90840 0.82838 0.79369 0.15229 0.20431 0.19561 0.50788 0.20509 0.50763 0.18414 0.51029 0.20254 0.51506 0.25322 0.51512 0.25127 0.51512 0.25076 0.51282 0.22359 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 N N N N N C C C C C C C C C C C C H H H H H H H -0.262072 0.016263 -0.023405 -0.022115 0.011603 0.145006 0.076363 0.422459 -0.396863 -0.348595 -0.394503 0.125376 -0.223637 -0.200876 -0.241151 -0.365523 -0.163790 0.287032 0.308230 0.287169 0.231720 0.233605 0.234113 0.263593 0.00000 -1.73036009e+00 -1.46139658e-01 8.03303990e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3981 -0.3714 0.0204 4.4138 -111.4643 -91.6403 -99.7133 -1.0228 0.0682 -0.7477 -10.5250 9.2990 1.2260 -1.0228 0.0682 -0.7477 -231.1180 -6.3775 0.8553 -12.5114 -14.6929 0.8648 18.6292 1.0073 1.0762 2.8470 -5640.9413 -945.7583 -113.5791 -139.0400 3.5771 0.0242 31.8356 -9.8372 48.5074 -1017.2794 -924.9625 -204.5735 8.9856 -2.8733 -0.0565 0 -734.2219395 9.396E-9 2.376E-5 -7.8250618,6.9135434,0.9115184,-0.7604568,0.0507101,-0.5558807 C01 [X(C12H7N5)] -1.7303601 -0.1461397 0.008033 @ -0.000001201 0.000066392 0.000027021 -0.000062011 -0.000033240 -0.000016998 0.000014898 0.000002253 -0.000010502 0.000000783 0.000010655 -0.000005952 -0.000032713 -0.000013474 -0.000000686 0.000025998 -0.000049794 -0.000023688 -0.000037762 0.000075657 0.000007191 0.000000622 -0.000005643 -0.000000607 0.000090841 -0.000042450 0.000006571 -0.000023181 -0.000015290 0.000001446 -0.000034431 0.000008993 0.000003577 0.000028488 -0.000012955 -0.000005104 0.000000816 0.000024311 -0.000006081 0.000027066 -0.000006945 0.000003926 0.000008718 -0.000011745 0.000000124 -0.000022635 -0.000015209 0.000014867 0.000013747 0.000015914 0.000001398 -0.000029508 0.000014032 0.000001468 0.000006763 0.000002185 -0.000001360 0.000006763 0.000001601 0.000002043 0.000002751 -0.000001703 0.000001882 0.000003962 -0.000001439 -0.000001745 0.000006315 -0.000003452 0.000003624 0.000004912 -0.000008652 -0.000002419 214.1618999999999 AuxInfo=1/0/N:15,13,14,10,11,17,9,16,8,7,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2/rA:24NN2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:s1;;;;s1s3;s6;s1;s2s7;s8;s8;s4s7;s10;s11;s13s14;s3s4;s5s12;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000191756 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,17,9,16,8,7,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2/rA:24NN2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:s1;;;;s1s3;s6;s1;s2s7;s8;s8;s4s7;s10;s11;s13s14;s3s4;s5s12;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5791.inp" -scrdir="/scratch/" chk=000191756-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000026 0.011709 0.003633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.132068e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.1882435081 184 436 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1618999999999 AuxInfo=1/0/N:15,13,14,10,11,17,9,16,8,7,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2/rA:24NN2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:s1;;;;s1s3;s6;s1;s2s7;s8;s8;s4s7;s10;s11;s13s14;s3s4;s5s12;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.410912 0.000000 2.487109 3.631275 0.000000 4.129686 4.641996 2.457665 0.000000 5.823898 5.404821 5.477445 3.504313 0.000000 1.390422 2.300188 1.363386 2.759513 4.928168 0.000000 2.271980 2.294493 2.481834 2.426651 3.578955 1.443510 0.000000 1.439518 2.455431 3.189319 5.296342 7.259189 2.571731 3.692752 0.000000 2.219210 1.352198 3.606034 3.839015 4.064527 2.287207 1.433406 3.573490 0.000000 2.478012 3.754287 3.054498 5.466570 7.990767 3.065820 4.444008 1.416954 4.694082 0.000000 2.457691 2.803955 4.582273 6.558954 8.112265 3.799449 4.668130 1.416354 4.136298 2.464784 0.000000 3.588510 3.706526 2.839363 1.369572 2.638639 2.429622 1.420501 4.948893 2.669919 5.471651 6.032687 0.000000 3.759163 4.891793 4.399688 6.841350 9.394111 4.474050 5.834886 2.436538 5.968165 1.411221 2.828061 6.882861 0.000000 3.746182 4.213544 5.560361 7.733858 9.495873 5.000670 6.005363 2.437523 5.543849 2.831934 1.409604 7.332161 2.442254 0.000000 4.261138 5.085888 5.495951 7.864697 10.077944 5.281861 6.504478 2.821721 6.331739 2.456016 2.453648 7.706619 1.413214 1.414572 0.000000 3.631979 4.531025 1.361753 1.375096 4.811299 2.283068 2.726746 4.519674 4.114673 4.397610 5.889198 2.342867 5.709879 6.913921 6.847928 0.000000 4.768448 4.536305 4.283183 2.410974 1.194269 3.777969 2.496936 6.187680 3.258676 6.843566 7.133827 1.444521 8.251941 8.491274 8.992335 3.660400 0.000000 3.249607 2.114271 4.643487 4.505848 3.813957 3.356068 2.284576 4.526916 1.088050 5.725333 4.879189 3.191846 6.953850 6.281604 7.199983 5.008680 3.307208 0.000000 2.707585 4.110139 2.291685 4.748507 7.605165 2.758513 4.202013 2.179656 4.782092 1.092051 3.451295 4.994163 2.183934 3.923951 3.449150 3.549209 6.422649 5.862723 0.000000 2.664581 2.417503 5.073758 6.751494 7.818105 4.051251 4.599930 2.172697 3.754700 3.447211 1.091957 6.016469 3.919890 2.186156 3.449895 6.288468 6.946727 4.295987 4.343140 0.000000 4.640642 5.867156 4.793063 7.245454 10.057558 5.141516 6.560444 3.426809 6.858939 2.166544 3.923337 7.473874 1.095285 3.437345 2.179308 6.002823 8.887035 7.881552 2.505453 5.015133 0.000000 4.622194 4.841087 6.599243 8.697854 10.226608 5.942917 6.829076 3.428219 6.193251 3.927167 2.166947 8.199438 3.437099 1.095240 2.180514 7.942800 9.279968 6.803644 5.019170 2.512517 4.346353 0.000000 5.356211 6.152559 6.501524 8.902880 11.172282 6.359844 7.597682 3.916806 7.415061 3.447192 3.444916 8.787825 2.181193 2.181943 1.095085 7.839330 10.083365 8.264033 4.354221 4.356349 2.514882 2.515516 0.000000 4.551387 5.561120 2.091705 2.095814 5.591193 3.272734 3.819588 5.247617 5.204994 4.857256 6.654900 3.314184 6.043495 7.551556 7.299480 1.093116 4.505455 6.100376 3.866250 7.164303 6.144026 8.616254 8.219694 0.000000 C12H7N5 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 0 214.1618999999999 AuxInfo=1/0/N:15,13,14,10,11,17,9,16,8,7,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2/rA:24NN2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:s1;;;;s1s3;s6;s1;s2s7;s8;s8;s4s7;s10;s11;s13s14;s3s4;s5s12;s9;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3881716 0.2649773 0.2225053 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= 6786 NPrTT= 35889 LenC2= 6088 LenP2D= 20793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.32D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -734.032066485620 -733.978930738618 0.053135747002 -734.170166545754 -0.191235807136 -734.163844430767 0.006322114986 -734.207688426743 -0.043843995976 -734.220649358496 -0.012960931753 -734.221858469569 -0.001209111073 -734.221961938269 -0.000103468700 -734.221971880919 -0.000009942649 -734.221973939167 -0.000002058248 -734.221944615177 0.000029323990 -734.221944586732 0.000000028446 -734.221944723347 -0.000000136615 -734.221944767194 -0.000000043847 -734.221944786576 -0.000000019382 -734.221944787847 -0.000000001271 -734.221944787921 -0.000000000074 -734.221944787924 -0.000000000003 -734.221944787917 0.000000000008 -734.221944788 19 7.307640711142e+02 -3.771200990420e+03 1.274026731010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021805. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.65D-15 1.33D-09 XBig12= 7.68D+02 1.60D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.65D-15 1.33D-09 XBig12= 3.51D+02 4.67D+00. 72 vectors produced by pass 2 Test12= 9.65D-15 1.33D-09 XBig12= 2.31D+00 1.64D-01. 72 vectors produced by pass 3 Test12= 9.65D-15 1.33D-09 XBig12= 3.73D-03 7.25D-03. 66 vectors produced by pass 4 Test12= 9.65D-15 1.33D-09 XBig12= 1.16D-06 1.13D-04. 20 vectors produced by pass 5 Test12= 9.65D-15 1.33D-09 XBig12= 1.01D-10 8.65D-07. 2 vectors produced by pass 6 Test12= 9.65D-15 1.33D-09 XBig12= 1.26D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 376 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.952 5.648 167.365 0.031 -0.039 60.725 541.617 11.346 401.846 0.082 -0.084 92.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1276.700S 2017-10-19T21:05:46.000+02:00 -14.12034 -14.07412 -14.05260 -14.04973 -14.04646 -10.02527 -10.02040 -10.00158 -9.97797 -9.97577 -9.97240 -9.97170 -9.92359 -9.92319 -9.92284 -9.92162 -9.92132 -1.01205 -0.94602 -0.87488 -0.85836 -0.82933 -0.78053 -0.77512 -0.70470 -0.69393 -0.67696 -0.63321 -0.60859 -0.59157 -0.55904 -0.53006 -0.52283 -0.49619 -0.47683 -0.46048 -0.44995 -0.43342 -0.43093 -0.41007 -0.40592 -0.40288 -0.38993 -0.36123 -0.34769 -0.33745 -0.33116 -0.32773 -0.32246 -0.31379 -0.29329 -0.29098 -0.27333 -0.27218 -0.24344 -0.24286 -0.22503 -0.14295 -0.09748 -0.06020 -0.05076 -0.04382 -0.03175 -0.00124 0.05238 0.07257 0.07821 0.08550 0.09066 0.09892 0.10916 0.11993 0.12878 0.13326 0.14193 0.14448 0.15704 0.16299 0.18343 0.19909 0.21089 0.21125 0.21473 0.21880 0.22878 0.23909 0.25011 0.25398 0.25978 0.26465 0.26541 0.27366 0.28529 0.28768 0.30930 0.31353 0.32315 0.32328 0.34066 0.34366 0.34610 0.35455 0.36611 0.36900 0.37177 0.38040 0.38108 0.38310 0.38618 0.39641 0.41744 0.42541 0.42865 0.44276 0.44773 0.44961 0.45798 0.46736 0.47051 0.50709 0.54252 0.54642 0.55326 0.56939 0.57786 0.58215 0.59100 0.60505 0.61052 0.61758 0.63365 0.64999 0.66942 0.67542 0.68175 0.69786 0.70232 0.72693 0.79755 0.80720 0.82386 0.84942 0.86424 0.89078 0.91081 0.92754 0.94723 0.97155 0.97735 1.00012 1.02453 1.03639 1.05482 1.07203 1.11367 1.13427 1.15814 1.17622 1.21845 1.29215 1.30013 1.37139 1.38657 1.41060 1.45510 1.47340 1.50667 22.25891 22.31392 22.44849 22.52417 22.54277 22.54802 22.55620 22.59871 22.61693 22.66569 22.69250 22.75717 31.42037 31.45417 31.46737 31.49443 31.50419 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 N N N N N C C C C C C C C C C C C H H H H H H H -0.262053 0.016281 -0.023511 -0.022185 0.011593 0.145073 0.076321 0.422416 -0.396827 -0.348538 -0.394513 0.125426 -0.223666 -0.200867 -0.241150 -0.365501 -0.163770 0.287027 0.308217 0.287176 0.231735 0.233596 0.234117 0.263603 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 16 17 N N N N N C C C C C C C C C C C C -0.262053 0.016281 -0.023511 -0.022185 0.011593 0.145073 0.076321 0.422416 -0.109799 -0.040321 -0.107337 0.125426 0.008069 0.032729 -0.007032 -0.101899 -0.163770 0.00000 1.73001667e+00 1.50695548e-01 3.63345002e-04 2.76952288e+02 5.64769683e+00 1.67364520e+02 3.07230285e-02 -3.88010268e-02 6.07248663e+01 -5.9053 -0.0006 -0.0005 0.0003 1.4608 5.8507 40.3732 47.5128 97.7406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3401 47.5118 97.7384 124.9823 150.3864 201.3908 225.2614 290.6632 307.4333 335.4236 387.4951 409.4137 451.5212 460.2536 505.7361 575.8590 601.1532 612.3334 614.5657 635.0232 667.1957 678.8617 701.0831 703.0631 773.7439 801.4537 838.8217 851.1319 859.9415 934.0204 938.1329 943.6608 988.1438 993.9860 1006.2556 1011.0126 1020.4798 1039.5193 1095.6776 1116.0563 1174.6272 1191.2020 1205.5586 1241.8583 1260.4959 1280.3822 1325.0515 1333.5433 1379.6542 1391.3307 1408.9036 1414.2447 1450.3041 1488.5821 1505.4164 1553.9380 1598.4893 1610.7994 2192.8050 3135.3324 3147.3450 3165.1971 3179.8451 3182.0658 3190.4218 3231.3297 4.2202 8.4141 8.7450 6.7134 6.9862 7.7703 6.4023 6.1117 5.1799 7.5117 11.6802 2.9607 7.7371 10.5065 3.3801 3.8055 8.4965 8.1819 6.7240 6.5006 9.9338 10.7719 2.1079 6.9613 1.6240 3.2574 9.1174 1.7226 1.2491 1.4512 7.2253 1.3983 6.2265 1.3571 1.3059 6.0716 5.0481 2.2841 1.5996 4.3014 1.0551 1.1943 2.1775 3.1894 8.3010 3.4568 3.5447 1.6380 3.6808 4.0044 4.2981 2.7932 2.4813 2.6604 7.6821 9.6819 6.8800 5.9350 12.6400 1.0857 1.0909 1.0968 1.0929 1.0961 1.0958 1.0984 0.0040 0.0112 0.0492 0.0618 0.0931 0.1857 0.1914 0.3042 0.2885 0.4979 1.0333 0.2924 0.9294 1.3113 0.5094 0.7435 1.8091 1.8075 1.4963 1.5445 2.6054 2.9248 0.6104 2.0273 0.5728 1.2328 3.7797 0.7352 0.5442 0.7459 3.7466 0.7336 3.5821 0.7900 0.7791 3.6565 3.0973 1.4542 1.1314 3.1567 0.8577 0.9985 1.8646 2.8980 7.7708 3.3389 3.6669 1.7162 4.1279 4.5672 5.0268 3.2916 3.0750 3.4733 10.2576 13.7745 10.3575 9.0730 35.8095 6.2884 6.3670 6.4738 6.5111 6.5391 6.5716 6.7574 0.0222 0.3423 0.6630 4.3483 2.8076 0.2003 1.1203 1.5605 3.0322 2.0215 0.2927 0.0002 0.1762 1.6577 2.8576 9.7341 1.8299 2.6290 1.5713 2.9549 13.4029 3.2911 38.1463 9.7589 69.5074 26.9273 11.9253 12.4549 0.0855 13.2539 68.2226 8.7765 0.2600 0.0469 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