Gaussian 09 GINC-KIMIK2030 CBGUSER 000187777 EM64L-G09RevD.01 11-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 309.9617999999998 0 1 AuxInfo=1/0/N:7,8,11,12,15,16,9,10,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s11;s12;s3s13s15;s4s14s16;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23097.inp" -scrdir="/scratch/" chk=000187777.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 000187777 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 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 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 13 14 17 18 7 9 11 8 10 12 8 19 20 13 21 14 22 15 23 16 24 17 18 17 25 18 26 1.7146 1.7146 1.7128 1.7128 1.4715 1.406 1.4063 1.4715 1.4061 1.4063 1.3403 1.0947 1.0947 1.3951 1.0912 1.3951 1.0912 1.3964 1.0904 1.3964 1.0904 1.4007 1.4007 1.3977 1.0914 1.3977 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 5 5 8 6 6 7 5 5 13 6 6 14 5 5 15 6 6 16 1 1 9 2 2 10 11 11 17 12 12 18 3 3 13 4 4 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 10 12 12 8 19 19 7 20 20 13 21 21 14 22 22 15 23 23 16 24 24 9 17 17 10 18 18 17 25 25 18 26 26 13 15 15 14 16 16 119.1368 121.081 119.7792 119.1363 121.0818 119.7789 123.4015 114.9398 121.6496 123.4023 114.9404 121.6482 119.3826 120.5515 120.0642 119.3829 120.5516 120.0638 120.5572 119.8505 119.5903 120.5574 119.852 119.5886 119.5482 119.8294 120.6223 119.5481 119.8301 120.6218 119.4482 120.512 120.0398 119.4481 120.5107 120.0412 120.035 119.756 120.2089 120.0346 119.7562 120.2092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 19 19 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 9 9 2 2 10 10 11 11 25 25 12 12 26 26 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 8 19 8 19 13 21 13 21 15 23 15 23 7 20 7 20 14 22 14 22 16 24 16 24 6 20 6 20 1 17 1 17 2 18 2 18 17 25 17 25 18 26 18 26 3 15 3 15 4 16 4 16 3 13 3 13 4 14 4 14 136.8098 -42.1073 -43.8243 137.2586 179.8334 -0.6418 0.4591 179.9839 -179.57 -0.0939 -0.2081 179.268 136.803 -42.1157 -43.8297 137.2516 179.8339 -0.6397 0.4582 179.9846 -179.5702 -0.0939 -0.2069 179.2694 -179.7263 -0.8781 -0.8798 177.9684 179.6903 -0.384 0.1632 -179.9111 179.6913 -0.3842 0.1626 -179.9129 -0.1232 179.8614 -179.6007 0.384 -0.1237 179.8607 -179.6014 0.383 0.0707 179.9787 -179.8548 0.0532 0.0702 179.9784 -179.8541 0.0541 -179.89 0.2017 0.1253 -179.783 -179.8903 0.2011 0.1252 -179.7834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 9870 NPrTT= 47984 LenC2= 7683 LenP2D= 23926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.01143 0.01614 0.01738 0.01878 0.02022 0.02042 0.02057 0.02065 0.02078 0.02079 0.02097 0.02104 0.02107 0.02113 0.02114 0.02119 0.02125 0.02126 0.02128 0.02157 0.02435 0.02706 0.15598 0.15994 0.16000 0.16000 0.16000 0.16000 0.16021 0.16118 0.20360 0.22000 0.22209 0.22371 0.23417 0.23478 0.23911 0.24497 0.24611 0.24964 0.25000 0.25000 0.25000 0.25932 0.26102 0.33995 0.34194 0.34279 0.34388 0.34491 0.34646 0.34654 0.34671 0.34699 0.34767 0.35088 0.35565 0.36356 0.41388 0.41553 0.41742 0.42174 0.44751 0.44946 0.45236 0.45674 0.45929 0.46151 0.46338 0.50104 0.58576 RFO step: Lambda=-3.61330931D-08. 1 2 0.00082741 0.00000030 0.00000019 0.00000010 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 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 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 3.42294 3.42294 3.41532 3.41532 2.77802 2.69025 2.69554 2.77802 2.69025 2.69554 2.58952 2.07633 2.07633 2.65815 2.06956 2.65815 2.06956 2.65518 2.06753 2.65518 2.06753 2.66550 2.66550 2.67124 2.06716 2.67124 2.06716 2.06572 2.16083 2.05664 2.06572 2.16083 2.05664 2.20779 2.00232 2.07308 2.20779 2.00232 2.07308 2.11412 2.09392 2.07514 2.11412 2.09392 2.07514 2.11128 2.10308 2.06883 2.11128 2.10308 2.06883 2.06869 2.11580 2.09870 2.06869 2.11580 2.09870 2.10039 2.10626 2.07653 2.10039 2.10626 2.07653 2.12349 2.07444 2.08525 2.12349 2.07444 2.08525 -3.14111 0.00058 0.00047 -3.14102 -3.14152 0.00007 0.00009 -3.14151 3.14147 -0.00016 -0.00013 3.14142 -3.14103 0.00069 0.00059 -3.14088 -3.14150 0.00008 0.00007 -3.14154 3.14145 -0.00015 -0.00012 3.14146 -3.14157 -0.00010 -0.00008 3.14139 -3.14158 0.00004 0.00001 -3.14155 -3.14159 0.00004 0.00002 -3.14154 0.00005 -3.14155 -3.14150 0.00008 0.00005 -3.14156 -3.14153 0.00004 -0.00009 3.14150 3.14147 -0.00013 -0.00003 3.14152 3.14152 -0.00011 -3.14152 0.00008 0.00009 -3.14150 -3.14157 0.00006 0.00005 -3.14151 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 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 0.00001 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 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00014 0.00003 0.00011 -0.00014 0.00003 -0.00014 0.00012 0.00003 -0.00014 0.00012 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00038 -0.00036 -0.00044 -0.00042 0.00000 -0.00008 0.00006 -0.00003 0.00004 -0.00010 -0.00001 -0.00015 -0.00038 -0.00036 -0.00044 -0.00042 0.00000 -0.00008 0.00005 -0.00003 0.00005 -0.00010 -0.00001 -0.00016 -0.00012 -0.00014 -0.00014 -0.00016 -0.00006 -0.00010 0.00002 -0.00002 -0.00006 -0.00010 0.00002 -0.00002 0.00001 -0.00016 0.00015 -0.00002 0.00001 -0.00016 0.00015 -0.00001 0.00008 0.00006 0.00012 0.00010 0.00008 0.00006 0.00012 0.00010 -0.00007 -0.00005 0.00009 0.00011 -0.00007 -0.00005 0.00009 0.00011 0.00004 0.00004 0.00012 0.00012 0.00006 -0.00003 0.00000 0.00006 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00019 -0.00035 -0.00015 -0.00031 -0.00009 0.00001 -0.00013 -0.00003 0.00009 0.00025 0.00013 0.00029 -0.00020 -0.00036 -0.00016 -0.00032 -0.00009 0.00001 -0.00013 -0.00003 0.00008 0.00025 0.00013 0.00030 -0.00002 0.00015 0.00015 0.00032 0.00005 0.00007 -0.00005 -0.00003 0.00005 0.00007 -0.00004 -0.00003 -0.00006 0.00013 -0.00022 -0.00003 -0.00006 0.00013 -0.00023 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00017 -0.00019 0.00002 -0.00001 -0.00017 -0.00019 0.00000 0.00000 0.00008 0.00008 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00004 0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00011 -0.00017 0.00006 0.00011 -0.00017 0.00006 -0.00018 0.00016 0.00002 -0.00018 0.00016 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 0.00008 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00057 -0.00072 -0.00059 -0.00073 -0.00009 -0.00007 -0.00007 -0.00006 0.00013 0.00016 0.00012 0.00014 -0.00057 -0.00072 -0.00059 -0.00074 -0.00009 -0.00008 -0.00007 -0.00006 0.00014 0.00016 0.00012 0.00014 -0.00014 0.00001 0.00001 0.00016 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00008 -0.00005 -0.00005 -0.00003 -0.00007 -0.00005 0.00007 0.00008 0.00010 0.00010 0.00007 0.00008 0.00010 0.00010 -0.00005 -0.00006 -0.00008 -0.00008 -0.00006 -0.00006 -0.00008 -0.00008 3.42295 3.42295 3.41539 3.41539 2.77807 2.69022 2.69551 2.77807 2.69022 2.69551 2.58948 2.07635 2.07635 2.65815 2.06956 2.65815 2.06956 2.65522 2.06753 2.65522 2.06753 2.66554 2.66554 2.67121 2.06716 2.67121 2.06716 2.06583 2.16066 2.05670 2.06583 2.16066 2.05670 2.20760 2.00248 2.07310 2.20760 2.00248 2.07310 2.11409 2.09395 2.07514 2.11409 2.09395 2.07514 2.11125 2.10304 2.06890 2.11125 2.10304 2.06890 2.06870 2.11581 2.09868 2.06870 2.11581 2.09868 2.10038 2.10626 2.07655 2.10038 2.10626 2.07655 2.12346 2.07445 2.08528 2.12346 2.07445 2.08528 3.14151 -0.00013 -0.00012 3.14143 3.14158 0.00000 0.00001 -3.14156 -3.14158 0.00000 -0.00002 3.14156 3.14159 -0.00003 0.00000 3.14156 3.14159 0.00000 0.00000 3.14159 3.14159 0.00001 0.00000 -3.14158 3.14147 -0.00009 -0.00007 3.14155 3.14159 0.00001 -0.00002 3.14159 3.14159 0.00001 -0.00001 -3.14159 0.00000 -3.14158 -3.14158 0.00003 0.00000 -3.14159 3.14158 -0.00001 -0.00002 3.14158 3.14157 -0.00003 0.00004 -3.14159 -3.14156 0.00000 -3.14157 0.00002 0.00001 -3.14158 3.14156 0.00000 -0.00003 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.003148 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.892789e-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 R27 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 13 14 17 18 7 9 11 8 10 12 8 19 20 13 21 14 22 15 23 16 24 17 18 17 25 18 26 1.8113 1.8113 1.8073 1.8073 1.4701 1.4236 1.4264 1.4701 1.4236 1.4264 1.3703 1.0987 1.0987 1.4066 1.0952 1.4066 1.0952 1.4051 1.0941 1.4051 1.0941 1.4105 1.4105 1.4136 1.0939 1.4136 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 10 5 5 8 6 6 7 5 5 13 6 6 14 5 5 15 6 6 16 1 1 9 2 2 10 11 11 17 12 12 18 3 3 13 4 4 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 10 12 12 8 19 19 7 20 20 13 21 21 14 22 22 15 23 23 16 24 24 9 17 17 10 18 18 17 25 25 18 26 26 13 15 15 14 16 16 118.3571 123.8063 117.8366 118.3571 123.8063 117.8366 126.4968 114.7245 118.7788 126.4968 114.7244 118.7788 121.13 119.9729 118.897 121.13 119.973 118.897 120.9674 120.4976 118.535 120.9674 120.4976 118.535 118.527 121.2264 120.2465 118.527 121.2264 120.2465 120.3434 120.6801 118.9765 120.3434 120.6801 118.9765 121.6672 118.8567 119.4761 121.6672 118.8567 119.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 19 19 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 9 9 2 2 10 10 11 11 25 25 12 12 26 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 8 19 8 19 13 21 13 21 15 23 15 23 7 20 7 20 14 22 14 22 16 24 16 24 6 20 6 20 1 17 1 17 2 18 2 18 17 25 17 25 18 26 18 26 3 15 3 15 4 16 4 16 3 13 3 13 4 14 4 180.0278 0.0333 0.027 180.0325 180.0042 0.0042 0.005 -179.9951 -180.0069 -0.0092 -0.0077 179.9901 180.0324 0.0394 0.0338 180.0407 180.0053 0.0043 0.004 180.0031 179.992 -0.0088 -0.0067 -180.0075 180.0013 -0.006 -0.0045 179.9883 180.0005 0.0024 0.0006 180.0025 180.0003 0.0023 0.0012 -179.9968 0.0031 -179.9977 -179.9947 0.0045 0.003 -179.9982 180.0038 0.0025 -0.0051 179.9948 179.9929 -0.0072 -0.0019 -180.004 -180.0039 -0.006 -179.9957 0.0044 0.0051 -179.9948 180.0014 0.0034 0.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.9617999999998 AuxInfo=1/0/N:7,8,11,12,15,16,9,10,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s11;s12;s3s13s15;s4s14s16;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.790794 0.000000 3.110905 11.695263 0.000000 11.695342 3.110918 12.762398 0.000000 3.996082 7.528600 4.511401 8.275796 0.000000 7.528640 3.996097 8.275769 4.511417 3.847093 0.000000 5.169527 6.280511 5.982775 6.822496 1.471476 2.476500 0.000000 6.280550 5.169515 6.822480 5.982772 2.476507 1.471458 1.340305 0.000000 2.691725 8.371751 4.001727 9.149393 1.406047 4.879628 2.481321 3.624755 0.000000 8.371765 2.691725 9.149339 4.001731 4.879601 1.406059 3.624722 2.481309 5.826435 0.000000 4.503575 8.121927 3.989560 8.966209 1.406311 4.493050 2.505904 3.061726 2.432860 5.479969 0.000000 8.122001 4.503584 8.966219 3.989577 4.493091 1.406299 3.061760 2.505887 5.480029 2.432856 5.173534 0.000000 1.714558 9.611838 2.701405 10.509757 2.418315 6.161767 3.759519 4.815579 1.395130 7.072082 2.789030 6.798019 0.000000 9.611866 1.714559 10.509715 2.701409 6.161755 2.418331 4.815561 3.759511 7.072095 1.395132 6.797973 2.789038 8.365060 0.000000 4.000935 9.402633 2.695141 10.356276 2.434033 5.869245 3.786254 4.418761 2.814638 6.798300 1.396427 6.560469 2.426057 8.142205 0.000000 9.402725 4.000941 10.356300 2.695144 5.869296 2.434038 4.418800 3.786250 6.798372 2.814637 6.560481 1.396442 8.142265 2.426059 7.950733 0.000000 2.700174 10.078397 1.712842 11.056438 2.798565 6.580820 4.269965 5.138585 2.428833 7.494824 2.413037 7.261968 1.400719 8.839532 1.397709 8.649432 0.000000 10.078459 2.700187 11.056427 1.712848 6.580837 2.798574 5.138592 4.269955 7.494866 2.428834 7.261948 2.413044 8.839562 1.400724 8.649398 1.397702 9.352935 0.000000 5.287884 6.482214 6.511552 6.623748 2.173004 2.740899 1.094664 2.129422 2.745340 3.954631 3.355961 2.895306 4.097355 4.941203 4.536182 4.156395 4.827585 5.026663 0.000000 6.482250 5.287922 6.623685 6.511560 2.740874 2.173003 2.129416 1.094674 3.954658 2.745380 2.895195 3.355929 4.941205 4.097385 4.156286 4.536168 5.026613 4.827589 3.109332 0.000000 2.840544 8.206474 4.860693 8.887010 2.174303 4.901090 2.699426 3.870016 1.091233 5.790465 3.426132 5.416176 2.159292 6.932542 3.905850 6.632872 3.416469 7.301927 2.604817 4.395033 0.000000 8.206467 2.840535 8.886929 4.860692 4.901036 2.174312 3.869964 2.699417 5.790444 1.091231 5.416088 3.426125 6.932507 2.159288 6.632771 3.905847 7.301859 3.416467 4.394968 2.604883 5.813830 0.000000 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71979 -100.71979 -100.71959 -100.71959 -9.97801 -9.97800 -9.97678 -9.97678 -9.93648 -9.93647 -9.93186 -9.93185 -9.93033 -9.93033 -9.92566 -9.92566 -9.92413 -9.92351 -9.20105 -9.20105 -9.20085 -9.20084 -7.02652 -7.02652 -7.02634 -7.02634 -7.01296 -7.01296 -7.01275 -7.01275 -7.01204 -7.01204 -7.01185 -7.01184 -0.86639 -0.86634 -0.81250 -0.81241 -0.79879 -0.78853 -0.73952 -0.70385 -0.69372 -0.68370 -0.65232 -0.59065 -0.58167 -0.58008 -0.54986 -0.51623 -0.48549 -0.48068 -0.45980 -0.45572 -0.43664 -0.43280 -0.41709 -0.40923 -0.40747 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97449 1.00962 1.09065 0.91890 1.79595 1.79771 1.79526 0.22726 0.22751 0.22773 0.84391 0.86216 0.83064 0.77256 0.83436 0.78949 0.74382 1.22404 0.97449 1.00962 1.09065 0.91890 1.79593 1.79775 1.79523 0.22726 0.22751 0.22773 0.84374 0.86270 0.83027 0.77227 0.83546 0.78868 0.74382 1.22404 0.97446 1.00968 1.09057 0.91758 1.78383 1.80203 1.80307 0.22822 0.22715 0.22710 0.69009 0.91717 0.93007 0.52860 0.91770 0.94287 0.74382 1.22404 0.97446 1.00968 1.09057 0.91758 1.78383 1.80202 1.80308 0.22822 0.22715 0.22709 0.69009 0.91705 0.93018 0.52859 0.91778 0.94280 1.17435 0.81393 0.75888 0.40091 0.91676 0.85665 0.84190 -0.13859 -0.05512 -0.03655 1.17435 0.81393 0.75888 0.40090 0.91679 0.85608 0.84245 -0.13874 -0.05318 -0.03833 1.17436 0.81396 0.75407 0.52815 0.91437 0.94406 0.76766 0.03603 0.13361 0.25302 1.17436 0.81396 0.75406 0.52816 0.91437 0.94398 0.76775 0.03602 0.13350 0.25312 1.17433 0.81399 0.74981 0.53310 0.89889 0.87636 0.85950 0.03847 0.22573 0.20407 1.17433 0.81399 0.74981 0.53310 0.89891 0.87571 0.86013 0.03835 0.22576 0.20415 1.17435 0.81400 0.75250 0.54489 0.92468 0.85109 0.85316 0.13037 0.17618 0.19374 1.17435 0.81400 0.75250 0.54490 0.92473 0.85047 0.85373 0.13046 0.17661 0.19324 1.17432 0.81388 0.74508 0.63382 0.90684 0.86533 0.84090 0.01635 0.04427 0.07699 1.17432 0.81388 0.74508 0.63382 0.90677 0.86534 0.84096 0.01632 0.04571 0.07559 1.17436 0.81404 0.75307 0.50727 0.91908 0.86474 0.84440 -0.00676 0.18468 0.15305 1.17436 0.81404 0.75307 0.50727 0.91907 0.86410 0.84504 -0.00694 0.18508 0.15283 1.17431 0.81392 0.74641 0.62418 0.81324 0.89944 0.90243 -0.02828 0.08532 0.11438 1.17431 0.81392 0.74641 0.62419 0.81327 0.89908 0.90275 -0.02829 0.08643 0.11326 0.51540 0.23497 0.51539 0.23498 0.51270 0.21720 0.51270 0.21720 0.51668 0.22502 0.51668 0.22501 0.51265 0.22864 0.51265 0.22864 0.0008 0.0035 -1.7481 1.7481 -159.6338 -124.9693 -130.2110 4.5595 -0.0052 0.0078 -21.3624 13.3020 8.0604 4.5595 -0.0052 0.0078 -0.1098 -0.7633 -95.1537 0.0591 -0.2726 -64.5258 -0.1408 -0.3222 -37.9706 -17.5954 -15989.6259 -840.5929 -838.6011 1.8004 -3.8261 -67.0320 -0.4809 -3.3974 -0.1185 -2627.1122 -2651.2974 -255.5609 -0.1286 -1.3205 -6.7315 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 0 309.9617999999998 AuxInfo=1/0/N:7,8,11,12,15,16,9,10,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s11;s12;s3s13s15;s4s14s16;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.797250 0.000000 3.298390 12.048618 0.000000 12.048620 3.298390 13.149985 0.000000 4.116116 7.765467 4.660096 8.508931 0.000000 7.765468 4.116116 8.508930 4.660096 3.913397 0.000000 5.247510 6.556681 6.129317 7.059137 1.470062 2.536757 0.000000 6.556681 5.247510 7.059136 6.129316 2.536757 1.470062 1.370313 0.000000 2.773660 9.024601 4.122247 9.434894 1.423619 5.017940 2.485116 3.783141 0.000000 9.024601 2.773660 9.434892 4.122246 5.017939 1.423619 3.783140 2.485115 6.252851 0.000000 4.628469 7.952402 4.097365 9.205896 1.426418 4.549566 2.555221 3.079871 2.440864 5.354170 0.000000 7.952404 4.628469 9.205897 4.097365 4.549567 1.426418 3.079872 2.555221 5.354171 2.440864 5.491062 0.000000 1.811344 10.230138 2.816483 10.810995 2.464919 6.319071 3.788900 4.993221 1.406632 7.477940 2.817473 6.744396 0.000000 10.230138 1.811344 10.810994 2.816483 6.319070 2.464919 4.993221 3.788900 7.477941 1.406632 6.744395 2.817473 8.757755 0.000000 4.122918 9.296838 2.780368 10.610029 2.464018 5.952148 3.832995 4.482091 2.814673 6.743056 1.405059 6.851555 2.439246 8.138877 0.000000 9.296841 4.122918 10.610030 2.780368 5.952149 2.464018 4.482092 3.832995 6.743057 2.814672 6.851555 1.405059 8.138879 2.439246 8.227043 0.000000 2.814182 10.359201 1.807308 11.350762 2.853129 6.720276 4.322053 5.282410 2.442754 7.695917 2.445211 7.398781 1.410524 9.055643 1.413559 8.802789 0.000000 10.359203 2.814182 11.350762 1.807308 6.720277 2.853129 5.282411 4.322053 7.695918 2.442754 7.398780 2.445211 9.055644 1.410524 8.802788 1.413558 9.554593 0.000000 5.180552 6.895834 6.636716 6.871546 2.172437 2.782253 1.098747 2.129486 2.618214 4.182954 3.490388 2.774195 4.023744 5.192466 4.636423 4.141109 4.856139 5.183254 0.000000 6.895834 5.180550 6.871546 6.636714 2.782254 2.172436 2.129486 1.098747 4.182955 2.618212 2.774194 3.490387 5.192466 4.023743 4.141108 4.636422 5.183253 4.856138 3.099380 0.000000 2.871461 9.172836 4.976755 9.191934 2.187213 5.066765 2.691184 4.061413 1.095166 6.414698 3.440521 5.102684 2.160289 7.515382 3.909710 6.430783 3.426943 7.529931 2.352180 4.697765 0.000000 9.172836 2.871461 9.191932 4.976755 5.066764 2.187214 4.061413 2.691183 6.414698 1.095166 5.102682 3.440521 7.515381 2.160289 6.430781 3.909709 7.529929 3.426943 4.697765 2.352179 6.752579 0.000000 5.722439 7.193353 4.933969 8.776108 2.194479 4.212445 2.813440 2.815409 3.442477 4.754105 1.094087 5.364881 3.911291 6.160684 2.154043 6.641182 3.425834 6.986549 3.885995 2.145977 4.361460 4.321970 0.000000 7.193356 5.722439 8.776111 4.933969 4.212447 2.194479 2.815410 2.813441 4.754107 3.442478 5.364882 1.094087 6.160686 3.911291 6.641184 2.154043 6.986551 3.425834 2.145978 3.885995 4.321973 4.361460 5.459505 0.000000 4.980349 9.639748 2.884475 11.237523 3.457910 6.621275 4.727962 5.169752 3.908489 7.239742 2.176988 7.647071 3.424988 8.646367 1.093896 8.988136 2.166323 9.438922 5.615493 4.627137 5.003447 6.775342 2.485938 7.540842 0.000000 9.639751 4.980349 11.237524 2.884475 6.621276 3.457909 5.169752 4.727962 7.239744 3.908489 7.647070 2.176988 8.646369 3.424988 8.988136 1.093896 9.438923 2.166323 4.627138 5.615493 6.775345 5.003446 7.540841 2.485938 9.812347 0.000000 0.8755302 0.0732045 0.0675560 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= 207 207 207 207 207 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9870 NPrTT= 47984 LenC2= 7622 LenP2D= 23604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2377.07940504266 -2377.08519505079 -0.005790008128 -2377.31598042194 -0.230785371147 -2377.32546707651 -0.009486654573 -2377.41441453916 -0.088947462648 -2377.41514154018 -0.000727001020 -2377.41534376438 -0.000202224202 -2377.41538829738 -0.000044533001 -2377.41538996151 -0.000001664126 -2377.41548329276 -0.000093331252 -2377.41548350730 -0.000000214536 -2377.41548336589 0.000000141406 -2377.41548361464 -0.000000248754 -2377.41548362225 -0.000000007606 -2377.41548362235 -0.000000000099 -2377.41548362240 -0.000000000051 -2377.41548362241 -0.000000000009 -2377.41548362 17 2.370731040367e+03 -8.696169486329e+03 2.410216480816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19278084e-04 1.36005173e-03 -6.87747463e-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 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.027438800 -0.026190851 0.030393782 -0.027466648 0.026069836 0.030473882 0.046942113 0.013671161 -0.002383413 -0.046936291 -0.013659989 -0.002483373 -0.009708100 -0.004640710 -0.000278245 0.009695349 0.004646711 -0.000239525 0.020143900 -0.010722684 -0.001671517 -0.020126772 0.010737842 -0.001650801 -0.001191127 -0.002790935 -0.001807030 0.001193138 0.002794404 -0.001800594 -0.002781374 0.007420186 -0.003962703 0.002767953 -0.007409162 -0.003992644 -0.019947344 0.011288691 -0.014759657 0.019965292 -0.011233223 -0.014788349 -0.001556820 0.006045845 -0.004602556 0.001574026 -0.006024638 -0.004627810 -0.026908270 -0.003492629 -0.002451557 0.026904600 0.003502513 -0.002410209 -0.004971816 -0.001869972 0.003221394 0.004966642 0.001851581 0.003234774 -0.000370367 -0.001545633 0.001285430 0.000369349 0.001539772 0.001293661 -0.001921469 0.000492164 -0.002206967 0.001925975 -0.000483990 -0.002208839 0.001703934 0.000824279 -0.000787179 -0.001704674 -0.000820571 -0.000789956 0.046942113 0.013483200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2377.44346031597 -2377.44352297568 -0.000062659711 -2377.44361582222 -0.000092846540 -2377.44361614289 -0.000000320667 -2377.44361593328 0.000000209613 -2377.44361620951 -0.000000276228 -2377.44361621591 -0.000000006406 -2377.44361621633 -0.000000000418 -2377.44361621646 -0.000000000130 -2377.44361621650 -0.000000000044 -2377.44361622 10 2.369518110489e+03 -8.616056489586e+03 2.370726606128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 939524096 MDV= 598572136 LenX= 598572136 LenY= 598519711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O O O O O O O O O O O O O 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97485 1.00988 1.09270 0.92346 1.79450 1.79030 1.80250 0.22777 0.22823 0.22773 0.82047 0.76585 0.91584 0.78581 0.71262 0.97070 0.74384 1.22400 0.97485 1.00988 1.09270 0.92346 1.79450 1.79030 1.80250 0.22777 0.22823 0.22773 0.82047 0.76585 0.91584 0.78581 0.71262 0.97070 0.74384 1.22400 0.97483 1.00991 1.09317 0.92157 1.78255 1.80237 1.80238 0.22879 0.22710 0.22773 0.66740 0.92151 0.91441 0.56825 0.92285 0.96705 0.74384 1.22400 0.97483 1.00991 1.09317 0.92157 1.78255 1.80237 1.80238 0.22879 0.22710 0.22773 0.66740 0.92151 0.91441 0.56825 0.92285 0.96705 1.17438 0.81393 0.75881 0.41072 0.91298 0.91445 0.77135 -0.14637 -0.37686 0.20921 1.17438 0.81393 0.75881 0.41072 0.91298 0.91445 0.77135 -0.14637 -0.37686 0.20921 1.17437 0.81391 0.75029 0.56268 0.91133 0.93968 0.76186 0.00806 0.15390 0.24609 1.17437 0.81391 0.75029 0.56268 0.91133 0.93968 0.76186 0.00806 0.15390 0.24609 1.17436 0.81397 0.75062 0.55084 0.89831 0.94661 0.77447 0.04012 0.19737 0.23637 1.17436 0.81397 0.75062 0.55084 0.89831 0.94662 0.77447 0.04012 0.19737 0.23637 1.17436 0.81403 0.75093 0.56029 0.92386 0.92764 0.76611 0.13074 0.11695 0.23791 1.17436 0.81403 0.75093 0.56029 0.92386 0.92764 0.76611 0.13074 0.11695 0.23791 1.17445 0.81390 0.73842 0.70163 0.87769 0.83118 0.83970 -0.00227 -0.12677 0.24421 1.17445 0.81390 0.73842 0.70163 0.87769 0.83118 0.83970 -0.00227 -0.12678 0.24421 1.17438 0.81404 0.75368 0.52468 0.91168 0.93643 0.76673 -0.03161 0.12799 0.22942 1.17438 0.81404 0.75368 0.52468 0.91168 0.93643 0.76673 -0.03161 0.12799 0.22942 1.17445 0.81394 0.74190 0.67630 0.77974 0.92503 0.84260 -0.01570 -0.07332 0.24563 1.17445 0.81394 0.74190 0.67630 0.77974 0.92503 0.84260 -0.01570 -0.07332 0.24563 0.51767 0.26104 0.51767 0.26104 0.51077 0.23134 0.51077 0.23134 0.51618 0.25066 0.51618 0.25066 0.51058 0.23021 0.51058 0.23021 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 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H -0.011041 -0.011041 0.000278 0.000278 0.557404 0.557404 -0.322180 -0.322180 -0.383058 -0.383058 -0.402809 -0.402809 -0.092149 -0.092149 -0.207426 -0.207426 -0.110572 -0.110573 0.221294 0.221294 0.257890 0.257890 0.233158 0.233158 0.259209 0.259209 0.00000 -1.00662418e-06 -2.18586326e-06 5.53727723e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0014 0.0014 -167.4042 -119.4887 -136.9763 9.0135 0.0034 0.0390 -26.1145 21.8010 4.3135 9.0135 0.0034 0.0390 -0.2301 -1.0054 35.7366 -0.0042 -0.4614 14.5818 -0.0632 -0.3909 10.4059 -0.7650 -17386.8370 -1428.1039 -156.6122 399.6084 -3.4524 279.9391 -0.8682 -3.4205 -1.2647 -2872.4263 -2768.4815 -295.1784 -0.0449 -0.9178 65.9079 0 -2377.4436162 5.051E-9 1.543E-5 -19.4154884,16.2085256,3.2069628,6.7013242,0.0025408,0.0290139 C01[X(C14H8Cl4)] -0.000001 -0.0000022 0.0005537 @ 0.000005430 0.000001061 0.000000635 -0.000005430 -0.000001059 -0.000000069 0.000027067 0.000012872 -0.000000836 -0.000027146 -0.000012925 -0.000000565 0.000034132 0.000013823 -0.000002651 -0.000034203 -0.000013682 -0.000002578 -0.000046381 0.000001064 0.000008310 0.000046372 -0.000001143 0.000008076 -0.000008341 0.000002965 0.000006474 0.000008292 -0.000003034 0.000006177 -0.000032429 -0.000004407 -0.000004300 0.000032490 0.000004379 -0.000003757 0.000007625 0.000002387 0.000003096 -0.000007678 -0.000002407 0.000002906 0.000028372 -0.000000513 -0.000002966 -0.000028361 0.000000443 -0.000002426 -0.000043339 0.000010038 -0.000002963 0.000043445 -0.000009937 -0.000002854 -0.000009539 -0.000010437 -0.000011302 0.000009621 0.000010495 -0.000011818 0.000003762 0.000003088 0.000000661 -0.000003724 -0.000003085 -0.000000092 -0.000015240 0.000001440 0.000005260 0.000015237 -0.000001427 0.000005905 -0.000006266 0.000004821 0.000000404 0.000006229 -0.000004821 0.000001270 309.9617999999998 AuxInfo=1/0/N:7,8,11,12,15,16,9,10,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s11;s12;s3s13s15;s4s14s16;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000187777 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 309.9617999999998 0 1 AuxInfo=1/0/N:7,8,11,12,15,16,9,10,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s11;s12;s3s13s15;s4s14s16;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23677.inp" -scrdir="/scratch/" chk=000187777-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 000187777 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 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 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000055 0.000022 0.002843 0.000902 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.013439e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.3681600934 228 512 228 80 80 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 26 26 26 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 0 309.9617999999998 AuxInfo=1/0/N:7,8,11,12,15,16,9,10,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s11;s12;s3s13s15;s4s14s16;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.797250 0.000000 3.298390 12.048618 0.000000 12.048621 3.298390 13.149984 0.000000 4.116116 7.765467 4.660095 8.508931 0.000000 7.765468 4.116116 8.508930 4.660096 3.913397 0.000000 5.247510 6.556681 6.129316 7.059137 1.470062 2.536757 0.000000 6.556682 5.247510 7.059136 6.129317 2.536757 1.470062 1.370313 0.000000 2.773660 9.024601 4.122246 9.434894 1.423619 5.017940 2.485116 3.783141 0.000000 9.024602 2.773660 9.434892 4.122246 5.017940 1.423619 3.783141 2.485115 6.252851 0.000000 4.628470 7.952402 4.097364 9.205897 1.426419 4.549566 2.555221 3.079871 2.440864 5.354170 0.000000 7.952405 4.628469 9.205897 4.097365 4.549567 1.426419 3.079872 2.555222 5.354172 2.440864 5.491063 0.000000 1.811344 10.230137 2.816483 10.810996 2.464919 6.319070 3.788900 4.993221 1.406631 7.477941 2.817473 6.744396 0.000000 10.230138 1.811344 10.810994 2.816483 6.319070 2.464919 4.993221 3.788899 7.477941 1.406631 6.744395 2.817472 8.757755 0.000000 4.122918 9.296838 2.780368 10.610029 2.464018 5.952148 3.832995 4.482091 2.814673 6.743056 1.405059 6.851556 2.439246 8.138877 0.000000 9.296841 4.122918 10.610029 2.780369 5.952149 2.464018 4.482092 3.832995 6.743058 2.814672 6.851555 1.405059 8.138879 2.439245 8.227043 0.000000 2.814181 10.359201 1.807307 11.350763 2.853129 6.720276 4.322053 5.282410 2.442754 7.695918 2.445211 7.398781 1.410524 9.055643 1.413559 8.802789 0.000000 10.359203 2.814182 11.350762 1.807308 6.720277 2.853130 5.282411 4.322054 7.695919 2.442754 7.398780 2.445211 9.055645 1.410524 8.802789 1.413558 9.554594 0.000000 5.180552 6.895834 6.636715 6.871546 2.172437 2.782253 1.098748 2.129486 2.618214 4.182955 3.490388 2.774195 4.023744 5.192466 4.636424 4.141108 4.856140 5.183254 0.000000 6.895834 5.180550 6.871545 6.636715 2.782254 2.172436 2.129486 1.098747 4.182955 2.618213 2.774194 3.490388 5.192466 4.023743 4.141108 4.636423 5.183254 4.856139 3.099380 0.000000 2.871462 9.172837 4.976755 9.191934 2.187214 5.066765 2.691184 4.061414 1.095166 6.414698 3.440521 5.102684 2.160289 7.515381 3.909710 6.430784 3.426943 7.529932 2.352181 4.697765 0.000000 9.172836 2.871461 9.191931 4.976755 5.066764 2.187214 4.061413 2.691183 6.414698 1.095166 5.102682 3.440521 7.515381 2.160289 6.430781 3.909709 7.529930 3.426944 4.697765 2.352179 6.752580 0.000000 5.722439 7.193353 4.933968 8.776109 2.194479 4.212445 2.813440 2.815409 3.442478 4.754105 1.094087 5.364882 3.911292 6.160684 2.154043 6.641183 3.425834 6.986550 3.885996 2.145977 4.361460 4.321971 0.000000 7.193357 5.722438 8.776110 4.933969 4.212447 2.194479 2.815411 2.813441 4.754108 3.442477 5.364882 1.094087 6.160687 3.911290 6.641184 2.154043 6.986551 3.425834 2.145978 3.885995 4.321974 4.361460 5.459505 0.000000 4.980349 9.639748 2.884475 11.237523 3.457910 6.621274 4.727962 5.169752 3.908489 7.239742 2.176988 7.647071 3.424988 8.646367 1.093896 8.988136 2.166323 9.438922 5.615494 4.627137 5.003447 6.775342 2.485938 7.540842 0.000000 9.639751 4.980349 11.237524 2.884475 6.621276 3.457910 5.169753 4.727962 7.239744 3.908489 7.647071 2.176988 8.646369 3.424988 8.988136 1.093896 9.438923 2.166323 4.627137 5.615493 6.775345 5.003447 7.540841 2.485937 9.812347 0.000000 C14H8Cl4 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 0 309.9617999999998 AuxInfo=1/0/N:7,8,11,12,15,16,9,10,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26ClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;s1s9;s2s10;s11;s12;s3s13s15;s4s14s16;s7;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8755302 0.0732045 0.0675560 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= 9870 NPrTT= 47984 LenC2= 7622 LenP2D= 23604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 203 203 203 203 203 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2377.14913830673 -2377.13830020137 0.010838105355 -2377.34976002356 -0.211459822192 -2377.31870462812 0.031055395441 -2377.43354848056 -0.114843852437 -2377.44312588034 -0.009577399779 -2377.44350209959 -0.000376219249 -2377.44356301602 -0.000060916439 -2377.44356830643 -0.000005290402 -2377.44363975370 -0.000071447273 -2377.44363973945 0.000000014253 -2377.44363979507 -0.000000055627 -2377.44364022520 -0.000000430127 -2377.44364026817 -0.000000042972 -2377.44364026959 -0.000000001422 -2377.44364026966 -0.000000000065 -2377.44364026969 -0.000000000033 -2377.44364027 17 2.369517968068e+03 -8.616056217413e+03 2.370726448982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 939524096 MDV= 598571768 LenX= 598571768 LenY= 598519343 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= 26106 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787173. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.46D-14 1.23D-09 XBig12= 1.53D+03 3.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.46D-14 1.23D-09 XBig12= 1.94D+02 3.24D+00. 78 vectors produced by pass 2 Test12= 1.46D-14 1.23D-09 XBig12= 1.35D+00 1.87D-01. 78 vectors produced by pass 3 Test12= 1.46D-14 1.23D-09 XBig12= 3.65D-03 6.85D-03. 75 vectors produced by pass 4 Test12= 1.46D-14 1.23D-09 XBig12= 4.80D-07 7.18D-05. 20 vectors produced by pass 5 Test12= 1.46D-14 1.23D-09 XBig12= 3.84D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.23D-09 XBig12= 5.57D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.986 2.174 187.578 0.000 0.000 67.737 826.885 -12.201 391.729 0.000 -0.001 97.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1537S 2017-10-11T18:29:23.000+02:00 -100.72123 -100.72123 -100.72010 -100.72010 -9.99178 -9.99177 -9.99086 -9.99086 -9.95050 -9.95050 -9.94277 -9.94276 -9.94108 -9.94108 -9.93704 -9.93703 -9.93518 -9.93472 -9.20013 -9.20013 -9.19901 -9.19901 -7.02623 -7.02623 -7.02514 -7.02514 -7.01215 -7.01215 -7.01144 -7.01144 -7.01097 -7.01097 -7.01036 -7.01036 -0.84597 -0.84554 -0.79450 -0.79151 -0.79035 -0.78308 -0.74044 -0.70930 -0.69799 -0.69060 -0.65978 -0.59896 -0.58579 -0.58106 -0.55720 -0.51839 -0.48901 -0.48223 -0.45799 -0.45345 -0.43391 -0.43156 -0.41666 -0.40847 -0.40586 -0.40245 -0.38691 -0.38401 -0.37267 -0.36139 -0.34688 -0.34657 -0.33636 -0.33011 -0.31485 -0.31086 -0.31063 -0.29307 -0.29265 -0.27560 -0.27451 -0.27416 -0.25396 -0.24507 -0.23977 -0.20799 -0.11082 -0.07002 -0.06842 -0.05487 -0.05371 -0.05147 -0.00189 0.00420 0.00596 0.06613 0.07074 0.08536 0.08702 0.08864 0.10663 0.12774 0.12978 0.15014 0.15974 0.16417 0.17284 0.18536 0.19774 0.20546 0.23394 0.23454 0.23724 0.25327 0.25464 0.25876 0.27982 0.28324 0.28979 0.29484 0.30921 0.30941 0.31111 0.32242 0.32833 0.32917 0.34107 0.34117 0.34643 0.34687 0.35801 0.36649 0.36969 0.37077 0.37973 0.38638 0.38712 0.39146 0.39557 0.40673 0.41551 0.42277 0.44643 0.46352 0.46411 0.47167 0.48017 0.48417 0.49578 0.50149 0.50876 0.51668 0.54508 0.56384 0.57026 0.59280 0.60196 0.62876 0.63075 0.64232 0.65473 0.65640 0.65719 0.66350 0.68891 0.69283 0.70611 0.70678 0.72141 0.74057 0.74513 0.75688 0.82562 0.83051 0.84845 0.88502 0.89134 0.90482 0.91993 0.93876 0.94352 0.95075 0.97423 0.97736 1.02652 1.02722 1.07035 1.08576 1.10052 1.10192 1.15871 1.17127 1.21300 1.24893 1.27918 1.28022 1.30732 1.38333 1.42516 1.47243 5.84172 5.84178 5.84398 5.84403 5.87787 5.87799 5.88281 5.88653 5.90582 5.90690 5.94199 5.94322 8.72532 8.75713 8.89136 8.89189 22.21096 22.35056 22.46232 22.49734 22.53638 22.54065 22.58516 22.60416 22.65601 22.67932 22.69756 22.73798 22.75029 22.77415 217.61960 217.65499 217.80422 217.80467 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 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H -0.011052 -0.011053 0.000294 0.000294 0.557437 0.557437 -0.322180 -0.322180 -0.383012 -0.383012 -0.402900 -0.402901 -0.092140 -0.092140 -0.207440 -0.207439 -0.110566 -0.110567 0.221280 0.221280 0.257888 0.257888 0.233177 0.233177 0.259214 0.259214 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 18 Cl Cl Cl Cl C C C C C C C C C C C C C C -0.011052 -0.011053 0.000294 0.000294 0.557437 0.557437 -0.100900 -0.100900 -0.125124 -0.125124 -0.169723 -0.169724 -0.092140 -0.092140 0.051774 0.051775 -0.110566 -0.110567 0.00000 1.27828018e-06 -1.24242351e-06 5.53852727e-04 4.63985947e+02 2.17390038e+00 1.87578110e+02 2.35465020e-04 -2.74609525e-04 6.77367357e+01 0.0016 0.0018 0.0022 2.4821 4.7125 12.2051 16.8975 30.9246 43.3093 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 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 16.8975 30.9246 43.3093 67.4673 125.3007 127.4050 146.1979 148.5283 182.6504 195.4268 200.8138 207.4955 283.4219 306.0055 344.5988 355.2743 377.1030 429.5111 431.5733 440.9772 442.5244 505.3306 510.5599 545.1532 596.0160 634.3257 655.4724 676.3800 698.5255 711.6291 735.5943 816.5140 820.3672 851.9872 874.0702 883.6965 884.6176 915.1508 954.2346 957.2710 984.9352 1000.1534 1000.5538 1121.9793 1123.6395 1151.5419 1156.6682 1201.8246 1236.6690 1259.6206 1266.0480 1290.8854 1323.4270 1365.5138 1380.4547 1389.8208 1399.6444 1461.2539 1472.1615 1553.2395 1558.4732 1586.0964 1599.0033 1646.6841 3098.8892 3109.2817 3149.1481 3149.4211 3151.3343 3151.3994 3173.7428 3173.7723 9.4838 12.5270 10.4210 7.2127 3.6540 5.4664 14.6658 12.1128 29.5356 21.6489 3.2276 7.1330 9.4612 3.7931 8.8830 5.4238 10.5684 11.6021 7.5592 3.0843 3.1250 4.4322 8.8558 4.1901 4.9353 7.3956 7.1454 7.9052 3.4160 2.8567 7.0279 1.3484 1.4076 1.5579 5.8306 4.3211 1.5660 2.0118 1.3503 1.3717 1.1468 5.1979 5.1862 2.2129 2.3451 1.4337 1.3943 2.4379 1.4877 1.6572 1.4379 2.4535 1.5262 2.8154 4.9186 4.4957 2.8060 2.6576 3.0007 7.8459 6.7521 6.3353 6.5181 5.2629 1.0922 1.0859 1.0919 1.0921 1.0881 1.0883 1.0968 1.0968 0.0016 0.0071 0.0115 0.0193 0.0338 0.0523 0.1847 0.1574 0.5805 0.4871 0.0767 0.1809 0.4478 0.2093 0.6215 0.4033 0.8855 1.2611 0.8295 0.3534 0.3606 0.6668 1.3601 0.7337 1.0329 1.7533 1.8088 2.1308 0.9820 0.8523 2.2406 0.5296 0.5581 0.6663 2.6246 1.9882 0.7220 0.9927 0.7244 0.7406 0.6555 3.0634 3.0590 1.6413 1.7444 1.1202 1.0991 2.0747 1.3405 1.5491 1.3579 2.4088 1.5749 3.0930 5.5225 5.1164 3.2388 3.3434 3.8316 11.1525 9.6625 9.3902 9.8191 8.4080 6.1795 6.1856 6.3801 6.3825 6.3664 6.3678 6.5091 6.5090 0.8314 0.1583 1.0700 0.0000 0.0000 0.5144 0.0000 0.0000 0.0806 0.0000 0.0000 0.6861 1.7243 0.0000 0.0000 1.8588 21.4962 31.4029 0.0000 0.0000 15.2841 1.3495 0.0000 0.0000 13.2042 21.7497 0.0000 38.8779 0.0000 10.6376 0.0001 0.0000 52.5110 0.0000 61.5245 0.0098 32.4093 0.0000 7.6602 0.0000 62.3054 0.0001 56.9629 156.8026 0.0000 1.0715 0.0000 0.0000 33.4383 0.0000 21.0940 7.9394 0.0000 0.0000 1.6943 0.0000 36.4988 0.0000 219.3640 0.0000 52.2279 0.0000 12.0683 0.0000 0.0000 42.4896 0.0000 5.0231 8.5632 0.0000 7.5904 0.0005 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.28 0.00 0.00 0.28 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 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