Gaussian 09 GINC-KIMIK2029 CBGUSER 000221252 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.0123999999999 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3/rA:29ClClOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29746.inp" -scrdir="/scratch/" chk=000221252.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 000221252 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 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 12 13 4 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 11 23 12 24 13 25 26 27 28 29 1.7997 1.7997 1.4486 1.4486 1.5316 1.1033 1.1034 1.5316 1.1033 1.1034 1.4959 1.1134 1.1106 1.4959 1.1134 1.1106 1.337 1.0918 1.337 1.0918 1.4893 1.0926 1.4893 1.0926 1.1068 1.1087 1.1068 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 10 7 7 11 8 8 12 9 9 13 1 1 1 10 10 26 2 2 2 11 11 28 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 22 11 23 23 12 24 24 13 25 25 10 26 27 26 27 27 11 28 29 28 29 29 113.5648 103.1145 108.9959 109.5845 112.6677 112.1772 110.0327 103.1147 108.9945 109.586 112.6676 112.177 110.0326 111.0317 109.2513 109.1624 110.1114 112.4465 104.6142 111.0318 109.2516 109.1622 110.1113 112.4465 104.6143 123.1174 114.8993 121.979 123.1174 114.8993 121.979 123.0846 122.2072 114.7062 123.0846 122.2072 114.7062 108.5003 107.1026 107.0725 113.8293 111.6845 108.3422 108.5002 107.1025 107.0726 113.8293 111.6845 108.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 22 22 7 7 23 23 8 8 8 24 24 24 9 9 9 25 25 25 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 14 15 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 10 22 10 22 11 23 11 23 11 23 12 24 12 24 13 25 13 25 1 26 27 1 26 27 2 28 29 2 28 29 176.7296 -63.3566 57.1081 176.7118 -63.375 57.0897 174.5311 52.8971 -60.9498 57.1765 -64.4574 -178.3043 -67.6527 170.7133 56.8664 174.5379 52.9039 -60.943 57.1848 -64.4492 -178.2961 -67.6442 170.7218 56.8749 123.8863 -56.8598 -114.9841 64.2699 1.247 -179.499 123.891 -56.8551 -114.9791 64.2748 1.252 -179.4942 178.6124 -1.9332 -0.5898 178.8646 178.6122 -1.9333 -0.5899 178.8646 121.2774 2.1476 -120.9343 -58.2144 -177.3442 59.5739 121.278 2.1483 -120.9337 -58.214 -177.3437 59.5744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33730 LenC2= 5542 LenP2D= 17503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.59D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00348 0.00361 0.00633 0.00821 0.00907 0.01049 0.01056 0.01682 0.01717 0.01742 0.01845 0.02922 0.02958 0.04224 0.04229 0.05350 0.05354 0.05386 0.05565 0.05772 0.05822 0.06064 0.06937 0.07431 0.07451 0.09222 0.09425 0.10975 0.11376 0.12780 0.12809 0.13510 0.13533 0.14290 0.15976 0.16000 0.16000 0.16000 0.16000 0.16043 0.16119 0.18104 0.21917 0.21949 0.21952 0.21966 0.22000 0.22000 0.22273 0.22354 0.22556 0.23837 0.26141 0.27079 0.29274 0.30628 0.32247 0.32254 0.32531 0.32536 0.32723 0.32737 0.32816 0.32944 0.32963 0.33198 0.33313 0.33314 0.33315 0.33526 0.33544 0.34516 0.34547 0.34606 0.34863 0.35430 0.38435 0.40865 0.57875 0.58671 RFO step: Lambda=-4.92506045D-08. 1 2 3 0.00222693 0.00000197 0.00000000 0.00000138 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.64365 3.64365 2.77242 2.77242 2.90982 2.10475 2.10148 2.90982 2.10475 2.10148 2.85620 2.09480 2.08753 2.85620 2.09480 2.08753 2.57176 2.08319 2.57176 2.08319 2.81761 2.07573 2.81761 2.07573 2.07831 2.07853 2.07831 2.07853 1.96535 1.86576 1.92141 1.92711 1.93265 1.93123 1.88613 1.86575 1.92142 1.92711 1.93265 1.93122 1.88614 1.95425 1.87305 1.90330 1.92540 1.93440 1.87051 1.95425 1.87305 1.90329 1.92541 1.93440 1.87051 2.17781 2.03266 2.07272 2.17780 2.03266 2.07272 2.15518 2.09187 2.03614 2.15518 2.09186 2.03614 1.92680 1.82908 1.79413 1.97731 1.98279 1.93843 1.92679 1.82908 1.79413 1.97732 1.98280 1.93843 3.12486 -1.05807 1.02308 3.12483 -1.05809 1.02306 3.07004 0.95476 -1.06592 0.97699 -1.13829 3.12421 -1.11400 3.05391 1.03322 3.07012 0.95483 -1.06585 0.97706 -1.13823 3.12428 -1.11392 3.05397 1.03329 2.09884 -1.04265 -2.09957 1.04212 -0.03068 3.11102 2.09891 -1.04258 -2.09950 1.04220 -0.03060 3.11110 3.12060 -0.01824 -0.02110 3.12325 3.12063 -0.01824 -0.02107 3.12325 1.95770 -0.08744 -2.32082 -1.18656 3.05148 0.81810 1.95769 -0.08746 -2.32084 -1.18656 3.05149 0.81810 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00041 -0.00041 0.00001 0.00001 0.00000 0.00003 0.00004 0.00000 0.00003 0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 0.00004 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00029 -0.00006 0.00002 0.00005 -0.00001 0.00005 -0.00005 -0.00006 0.00002 0.00005 -0.00001 0.00005 -0.00005 -0.00015 -0.00002 0.00003 -0.00002 -0.00008 0.00027 -0.00015 -0.00002 0.00003 -0.00002 -0.00008 0.00027 -0.00002 0.00017 -0.00015 -0.00002 0.00017 -0.00015 -0.00001 -0.00012 0.00013 -0.00001 -0.00012 0.00013 0.00018 0.00009 0.00007 -0.00017 -0.00019 0.00008 0.00018 0.00009 0.00007 -0.00017 -0.00019 0.00008 0.00033 0.00029 0.00027 0.00032 0.00029 0.00027 0.00024 0.00037 0.00005 0.00026 0.00039 0.00007 0.00029 0.00042 0.00010 0.00024 0.00037 0.00005 0.00026 0.00039 0.00007 0.00029 0.00042 0.00010 -0.00167 -0.00157 -0.00181 -0.00171 -0.00154 -0.00144 -0.00167 -0.00157 -0.00181 -0.00171 -0.00154 -0.00144 0.00017 0.00025 0.00006 0.00015 0.00017 0.00025 0.00006 0.00015 -0.00039 -0.00051 -0.00030 -0.00047 -0.00060 -0.00039 -0.00039 -0.00052 -0.00030 -0.00047 -0.00060 -0.00039 0.00004 0.00004 0.00006 0.00006 0.00008 -0.00002 -0.00003 0.00008 -0.00002 -0.00003 0.00006 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00003 0.00004 0.00020 0.00012 0.00003 -0.00009 -0.00001 -0.00002 -0.00002 0.00012 0.00003 -0.00009 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00004 0.00008 -0.00002 -0.00001 -0.00003 0.00002 -0.00004 0.00008 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00006 -0.00001 0.00007 -0.00006 -0.00002 0.00007 -0.00005 -0.00004 -0.00005 -0.00001 0.00012 0.00002 -0.00005 -0.00004 -0.00005 -0.00001 0.00012 0.00002 0.00041 0.00048 0.00041 0.00041 0.00048 0.00041 0.00018 0.00008 0.00010 0.00008 -0.00001 0.00000 0.00013 0.00004 0.00005 0.00018 0.00008 0.00010 0.00008 -0.00002 0.00000 0.00013 0.00004 0.00005 -0.00125 -0.00114 -0.00119 -0.00108 -0.00116 -0.00105 -0.00125 -0.00115 -0.00119 -0.00108 -0.00116 -0.00106 -0.00010 0.00004 -0.00022 -0.00008 -0.00011 0.00004 -0.00022 -0.00007 0.00035 0.00044 0.00032 0.00021 0.00030 0.00019 0.00034 0.00044 0.00032 0.00021 0.00030 0.00019 -0.00036 -0.00036 0.00006 0.00006 0.00008 0.00002 0.00000 0.00008 0.00002 0.00000 0.00003 -0.00006 -0.00004 0.00003 -0.00006 -0.00004 0.00005 0.00002 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00006 0.00005 -0.00004 -0.00002 0.00003 -0.00007 0.00006 0.00005 -0.00004 -0.00002 0.00003 -0.00007 -0.00019 0.00000 -0.00001 0.00006 -0.00011 0.00027 -0.00019 0.00000 -0.00001 0.00006 -0.00011 0.00027 -0.00005 0.00021 -0.00017 -0.00005 0.00021 -0.00017 -0.00007 -0.00014 0.00020 -0.00007 -0.00014 0.00020 0.00013 0.00005 0.00002 -0.00019 -0.00007 0.00010 0.00013 0.00005 0.00002 -0.00019 -0.00007 0.00010 0.00074 0.00078 0.00069 0.00073 0.00077 0.00068 0.00042 0.00046 0.00015 0.00034 0.00037 0.00006 0.00043 0.00046 0.00015 0.00042 0.00046 0.00015 0.00034 0.00037 0.00006 0.00042 0.00046 0.00015 -0.00292 -0.00271 -0.00300 -0.00279 -0.00270 -0.00249 -0.00293 -0.00272 -0.00301 -0.00279 -0.00271 -0.00249 0.00006 0.00029 -0.00015 0.00007 0.00006 0.00029 -0.00015 0.00007 -0.00004 -0.00007 0.00002 -0.00026 -0.00029 -0.00020 -0.00005 -0.00008 0.00002 -0.00027 -0.00030 -0.00020 3.64328 3.64328 2.77249 2.77249 2.90990 2.10477 2.10148 2.90990 2.10477 2.10148 2.85623 2.09474 2.08749 2.85623 2.09474 2.08749 2.57182 2.08320 2.57182 2.08320 2.81763 2.07575 2.81763 2.07575 2.07832 2.07853 2.07832 2.07853 1.96526 1.86582 1.92146 1.92707 1.93263 1.93126 1.88606 1.86582 1.92146 1.92707 1.93263 1.93125 1.88606 1.95406 1.87305 1.90329 1.92546 1.93429 1.87078 1.95406 1.87305 1.90328 1.92547 1.93429 1.87078 2.17776 2.03287 2.07255 2.17776 2.03287 2.07256 2.15511 2.09173 2.03634 2.15512 2.09173 2.03634 1.92693 1.82912 1.79415 1.97713 1.98272 1.93852 1.92692 1.82913 1.79415 1.97713 1.98272 1.93853 3.12560 -1.05729 1.02377 3.12557 -1.05732 1.02374 3.07046 0.95522 -1.06578 0.97732 -1.13792 3.12427 -1.11357 3.05437 1.03338 3.07054 0.95528 -1.06571 0.97740 -1.13786 3.12434 -1.11350 3.05443 1.03344 2.09592 -1.04536 -2.10257 1.03934 -0.03338 3.10853 2.09598 -1.04530 -2.10250 1.03941 -0.03331 3.10860 3.12066 -0.01795 -0.02125 3.12332 3.12069 -0.01795 -0.02123 3.12332 1.95766 -0.08752 -2.32080 -1.18682 3.05119 0.81790 1.95764 -0.08753 -2.32083 -1.18682 3.05119 0.81790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.007108 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 12 13 4 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 11 23 12 24 13 25 26 27 28 29 1.9281 1.9281 1.4671 1.4671 1.5398 1.1138 1.1121 1.5398 1.1138 1.1121 1.5114 1.1085 1.1047 1.5114 1.1085 1.1047 1.3609 1.1024 1.3609 1.1024 1.491 1.0984 1.491 1.0984 1.0998 1.0999 1.0998 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 10 7 7 11 8 8 12 9 9 13 1 1 1 10 10 26 2 2 2 11 11 28 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 22 11 23 23 12 24 24 13 25 25 10 26 27 26 27 27 11 28 29 28 29 29 112.6063 106.8999 110.0889 110.4153 110.7326 110.6512 108.0674 106.8997 110.089 110.4153 110.7326 110.651 108.0677 111.9701 107.3177 109.0512 110.3174 110.8331 107.1725 111.9701 107.3179 109.0506 110.3179 110.833 107.1724 124.7793 116.4626 118.758 124.779 116.4629 118.7582 123.4826 119.8552 116.662 123.4829 119.8549 116.6621 110.3973 104.7984 102.7963 113.2917 113.6057 111.0636 110.3967 104.7985 102.7963 113.2919 113.6058 111.0637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 22 22 7 7 23 23 8 8 8 24 24 24 9 9 9 25 25 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 6 14 15 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 10 22 10 22 11 23 11 23 11 23 12 24 12 24 13 25 13 25 1 26 27 1 26 27 2 28 29 2 28 179.0413 -60.6227 58.6181 179.0398 -60.6243 58.617 175.9004 54.7038 -61.0729 55.9772 -65.2194 179.0039 -63.8274 174.976 59.1993 175.9049 54.7076 -61.0688 55.9816 -65.2157 179.0079 -63.8231 174.9796 59.2031 120.2548 -59.7394 -120.2966 59.7093 -1.7578 178.248 120.2584 -59.7355 -120.2924 59.7137 -1.7534 178.2526 178.7973 -1.0451 -1.2087 178.9489 178.7987 -1.0448 -1.2075 178.949 112.1681 -5.0102 -132.9734 -67.9848 174.8369 46.8737 112.1672 -5.0109 -132.9745 -67.9846 174.8372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3/rA:29ClClOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.262183 0.000000 6.899943 6.899937 0.000000 5.610822 7.866282 1.448555 0.000000 7.866379 5.610883 1.448554 2.423710 0.000000 4.961297 9.137971 2.334734 1.531621 3.685683 0.000000 9.138170 4.961301 2.334736 3.685676 1.531621 4.639986 0.000000 3.733410 10.280771 3.688827 2.495578 4.901000 1.495853 6.021904 0.000000 10.281103 3.733414 3.688834 4.901007 2.495579 6.021936 1.495854 7.341128 0.000000 2.675420 11.441142 4.718038 3.576204 5.935394 2.492122 7.031520 1.337035 8.344206 0.000000 11.441297 2.675420 4.718031 5.935336 3.576235 7.031418 2.492122 8.344027 1.337035 9.425802 0.000000 1.799694 12.641904 6.087239 4.831505 7.235657 3.880370 8.415159 2.485886 9.692303 1.489300 10.755780 0.000000 12.642175 1.799694 6.087238 7.235621 4.831530 8.415100 3.880370 9.692173 2.485886 10.755857 1.489301 12.063108 0.000000 5.912818 7.643616 2.087135 1.103341 2.702927 2.205844 4.024345 2.768264 5.122138 4.003578 5.998759 5.050046 7.264684 0.000000 5.237494 8.084507 2.094567 1.103365 2.663180 2.199792 4.046819 2.843149 5.074791 3.638127 6.226307 4.818137 7.405768 1.807989 0.000000 7.644003 5.913018 2.087118 2.703054 1.103342 4.024515 2.205844 5.122373 2.768328 5.999060 4.003682 7.265001 5.050164 3.128848 2.470424 0.000000 8.084296 5.237496 2.094584 2.663062 1.103365 4.046678 2.199790 5.074564 2.843079 6.226119 3.638123 7.405530 4.818096 2.470154 2.987027 1.807988 0.000000 5.798214 9.047739 2.503451 2.170234 3.903592 1.113361 4.597208 2.149988 6.050814 3.184939 6.913768 4.480250 8.360533 2.572767 3.103010 4.497644 4.199184 0.000000 5.036818 9.457665 2.569725 2.167033 3.920044 1.110609 4.690264 2.177079 6.075555 2.652151 7.171551 4.140775 8.539575 3.108240 2.514191 4.109487 4.536573 1.759827 0.000000 9.048232 5.798197 2.503512 3.903720 2.170237 4.597420 1.113360 6.051037 2.149987 6.914145 3.184908 8.360887 4.480226 4.497629 4.199404 2.572716 3.103018 4.578328 4.387558 0.000000 9.457538 5.036796 2.569665 3.919890 2.167030 4.690028 1.110609 6.075237 2.177079 7.171349 2.652152 8.539306 4.140776 4.109214 4.536567 3.108238 2.514239 4.387112 4.858667 1.759827 0.000000 4.062824 10.214063 4.054153 2.784338 5.128291 2.191987 6.321744 1.091797 7.582878 2.127416 8.486837 2.747161 9.813653 2.606058 3.226071 5.435236 5.065104 2.577338 3.119250 6.528258 6.287374 0.000000 10.214656 4.062831 4.054178 5.128373 2.784305 6.321923 2.191988 7.583072 1.091798 8.487238 2.127415 9.814030 2.747160 5.435042 5.065413 2.606092 3.225914 6.528180 6.287847 2.577368 3.119251 7.882362 0.000000 2.906677 11.669108 4.834334 3.896677 6.071208 2.756502 7.048537 2.130395 8.362495 1.092582 9.506613 2.184482 10.827081 4.563020 3.846057 6.046314 6.539716 3.481123 2.448788 6.763886 7.265292 3.108410 8.442761 0.000000 11.669032 2.906673 4.834313 6.071089 3.896731 7.048302 2.756502 8.362140 2.130394 9.506411 1.092582 10.826778 2.184483 6.045990 6.539832 4.563133 3.846134 6.763377 7.265348 3.481073 2.448789 8.442183 3.108411 9.643539 0.000000 2.373899 12.552579 6.281528 4.946199 7.355372 4.163857 8.601140 2.668787 9.844159 2.185145 10.834994 1.106777 12.128128 4.918347 5.010740 7.451548 7.359946 4.672335 4.677894 8.684859 8.662217 2.464581 10.013580 3.121674 10.858221 0.000000 2.374810 13.502312 6.823086 5.669551 8.062727 4.523731 9.143210 3.227020 10.480470 2.160433 11.528978 1.108709 12.877448 5.930978 5.746792 8.147259 8.280724 4.957886 4.670586 9.014643 9.201172 3.531184 10.645722 2.561218 11.547918 1.796246 0.000000 12.553060 2.373899 6.281538 7.355387 4.946202 8.601191 4.163857 9.844179 2.668787 10.835246 2.185144 12.128327 1.106776 7.451257 7.360238 4.918449 5.010635 8.684614 8.662603 4.672332 4.677895 10.013356 2.464581 10.858697 3.121674 12.232261 12.981592 0.000000 13.502612 2.374811 6.823081 8.062690 5.669568 9.143151 4.523727 10.480341 3.227017 11.529067 2.160434 12.877460 1.108708 8.146956 8.280947 5.931060 5.746768 9.014282 9.201449 4.957844 4.670603 10.645337 3.531178 11.548246 2.561221 12.981393 13.645821 1.796245 0.000000 2.1016016 0.0962900 0.0950818 -9.94433 -9.94432 -9.91206 -9.91206 -9.91048 -9.91048 -9.90179 -9.90178 -9.16458 -9.16458 -6.99009 -6.99009 -6.97652 -6.97652 -6.97624 -6.97624 -0.94375 -0.79384 -0.79370 -0.74476 -0.73242 -0.69181 -0.66244 -0.61549 -0.58780 -0.54989 -0.54736 -0.51315 -0.51282 -0.45167 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68409 -100.68409 -18.75935 -9.95145 -9.95145 -9.94433 -9.94432 -9.91206 -9.91206 -9.91048 -9.91048 -9.90179 -9.90178 -9.16458 -9.16458 -6.99009 -6.99009 -6.97652 -6.97652 -6.97624 -6.97624 -0.94375 -0.79384 -0.79370 -0.74476 -0.73242 -0.69181 -0.66244 -0.61549 -0.58780 -0.54989 -0.54736 -0.51315 -0.51282 -0.45167 -0.44683 -0.43137 -0.42540 -0.41173 -0.40803 -0.39430 -0.38874 -0.38343 -0.37560 -0.35213 -0.35156 -0.34392 -0.32531 -0.31600 -0.30896 -0.30644 -0.27046 -0.25611 -0.25609 -0.24782 -0.24764 -0.23059 -0.22730 -0.20768 -0.04028 -0.03722 0.02301 0.02315 0.05198 0.08190 0.08566 0.10306 0.10550 0.11007 0.11923 0.12497 0.13044 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7.453852 4.797926 2.496687 3.056009 1.801517 0.000000 5.945390 9.221424 2.578101 2.148495 3.971511 1.108521 4.814351 2.162581 6.250216 3.262741 7.136474 4.547311 8.566073 2.531192 3.084374 4.571627 4.232199 0.000000 5.213206 9.649404 2.656538 2.168356 4.027819 1.104674 4.905609 2.166182 6.298921 2.682160 7.418066 4.171338 8.778220 3.100953 2.513233 4.243006 4.627221 1.781073 0.000000 9.221592 5.945368 2.578131 3.971541 2.148498 4.814401 1.108521 6.250272 2.162587 7.136566 3.262721 8.566165 4.547311 4.571640 4.232227 2.531169 3.084375 4.862867 4.647221 0.000000 9.649396 5.213140 2.656493 4.027774 2.168350 4.905546 1.104674 6.298839 2.166181 7.418013 2.682151 8.778150 4.171331 4.242960 4.627195 3.100949 2.513246 4.647106 5.085134 1.781072 0.000000 4.036500 10.227498 4.183889 2.871004 5.222099 2.232621 6.516257 1.102375 7.728819 2.123887 8.644927 2.728068 9.929615 2.659127 3.260298 5.493905 5.149658 2.592327 3.132944 6.751824 6.550044 0.000000 10.227652 4.036496 4.183902 5.222107 2.870981 6.516292 2.232624 7.728854 1.102375 8.645000 2.123888 9.929690 2.728075 5.493848 5.149702 2.659138 3.260203 6.751798 6.550166 2.592365 3.132946 8.035285 0.000000 3.154932 11.715738 4.906966 3.900581 6.126939 2.784958 7.212193 2.132363 8.505911 1.098430 9.679838 2.213481 10.969628 4.541718 3.787708 6.089546 6.587594 3.553633 2.459664 6.965208 7.479552 3.102705 8.600035 0.000000 11.715756 3.154919 4.906941 6.126929 3.900615 7.212139 2.784946 8.505840 2.132360 9.679795 1.098430 10.969567 2.213482 6.089531 6.587631 4.541788 3.787766 6.965082 7.479560 3.553585 2.459643 8.599924 3.102704 9.812259 0.000000 2.451633 12.488721 6.389947 5.019154 7.432521 4.191140 8.768183 2.681231 9.961415 2.174735 10.959317 1.099793 12.203563 4.951529 5.047229 7.503189 7.428103 4.674596 4.682426 8.884390 8.892892 2.431329 10.140199 3.132046 10.982709 0.000000 2.422177 13.561656 6.986096 5.761811 8.177459 4.640515 9.387274 3.325412 10.669135 2.178611 11.760137 1.099908 13.050608 6.010148 5.728136 8.199004 8.396113 5.147740 4.729718 9.292503 9.544647 3.620051 10.810559 2.550341 11.809591 1.813523 0.000000 12.488861 2.451634 6.389957 7.432531 5.019159 8.768200 4.191150 9.961424 2.681240 10.959370 2.174738 12.203611 1.099793 7.503131 7.428167 4.951588 5.047169 8.884332 8.893003 4.674622 4.682432 10.140161 2.431343 10.982812 3.132049 12.319579 13.119851 0.000000 13.561748 2.422177 6.986096 8.177463 5.761832 9.387262 4.640523 10.669108 3.325421 11.760151 2.178614 13.050609 1.099908 8.198968 8.396167 6.010211 5.728133 9.292415 9.544719 5.147738 4.729732 10.810481 3.620063 11.809659 2.550345 13.119799 13.926079 1.813524 0.000000 1.4894095 0.0973839 0.0942917 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33730 LenC2= 5511 LenP2D= 17304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.67D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1384.90508842415 -1384.97310539057 -0.068016966417 -1385.12287161916 -0.149766228595 -1385.12288840001 -0.000016780841 -1385.13733023468 -0.014441834676 -1385.13772763139 -0.000397396710 -1385.13774664320 -0.000019011804 -1385.13775395409 -0.000007310897 -1385.13803439610 -0.000280442004 -1385.13803452174 -0.000000125644 -1385.13803450822 0.000000013521 -1385.13803453828 -0.000000030062 -1385.13803453944 -0.000000001158 -1385.13803453964 -0.000000000201 -1385.13803453964 -0.000000000005 -1385.13803453965 -0.000000000002 -1385.13803454 16 1.380788560126e+03 -4.966440917304e+03 1.352002657643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39298487e-04 -4.94296170e-01 -2.27586635e-04 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 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010148116 0.024438682 0.030428930 -0.010141805 0.024471725 -0.030405044 0.000000204 -0.006603222 -0.000006797 -0.002282052 -0.013756950 -0.000056715 0.002282537 -0.013753821 0.000048458 -0.000313150 -0.004062621 0.000360187 0.000312195 -0.004063610 -0.000363442 -0.013908522 -0.006318271 -0.005465189 0.013908381 -0.006322707 0.005463842 0.016894964 0.001009778 0.003654937 -0.016895393 0.001012475 -0.003658823 0.005464941 -0.018109447 -0.026374668 -0.005469827 -0.018137914 0.026353573 0.004554148 0.005121677 -0.003665982 0.004069016 0.004705827 0.002900092 -0.004557410 0.005118013 0.003669857 -0.004067427 0.004707101 -0.002896595 -0.002648331 0.005119437 -0.000745324 0.001683884 0.004597433 -0.001184163 0.002649080 0.005118667 0.000752039 -0.001683708 0.004596305 0.001189224 0.005101241 0.004231094 -0.003547427 -0.005101938 0.004226949 0.003550196 -0.003540544 -0.003188525 0.001513326 0.003541013 -0.003186734 -0.001515621 -0.003244262 -0.003458820 0.001607374 -0.001820725 0.002971628 0.001185457 0.003244481 -0.003456872 -0.001609864 0.001820892 0.002972722 -0.001181841 0.030428930 0.009300169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1385.15436275082 -1385.15439733762 -0.000034586792 -1385.15439739898 -0.000000061368 -1385.15439756267 -0.000000163691 -1385.15439758409 -0.000000021410 -1385.15439758627 -0.000000002181 -1385.15439758659 -0.000000000323 -1385.15439758660 -0.000000000009 -1385.15439759 8 1.380103065490e+03 -4.934769266366e+03 1.336565034663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 -100.677599 -100.677599 -18.767806 -9.959997 -9.959997 -9.951742 -9.951731 -9.925447 -9.925444 -9.920970 -9.920970 -9.910583 -9.910578 -9.156070 -9.156069 -6.981792 -6.981792 -6.968393 -6.968393 -6.968109 -6.968109 -0.937929 -0.769775 -0.768823 -0.740086 -0.728909 -0.691951 -0.669432 -0.620947 -0.596664 -0.555295 -0.549410 -0.514092 -0.513920 -0.452925 -0.445662 -0.431327 -0.429080 -0.411346 -0.407558 -0.395206 -0.377007 -0.374472 -0.370809 -0.350340 -0.349510 -0.344391 -0.329888 -0.321267 -0.319584 -0.310196 -0.275342 -0.252045 -0.251872 -0.244982 -0.244956 -0.235384 -0.232416 -0.211995 -0.068545 -0.065804 0.003067 0.003547 0.048486 0.078902 0.081523 0.098819 0.101491 0.106041 0.111132 0.117027 0.124096 0.131021 0.142802 0.145228 0.148443 0.156518 0.162577 0.169662 0.172869 0.182445 0.183971 0.202084 0.206785 0.217456 0.231249 0.245740 0.251704 0.257812 0.261301 0.262908 0.270016 0.277921 0.294922 0.300596 0.305367 0.314017 0.314820 0.325864 0.330221 0.339649 0.356348 0.363098 0.381361 0.402150 0.406419 0.415399 0.418334 0.419289 0.443247 0.448908 0.470175 0.475262 0.516331 0.534605 0.543687 0.576009 0.583824 0.590822 0.609534 0.630919 0.655934 0.712087 0.717025 0.726458 0.726880 0.771511 0.790796 0.828020 0.854910 0.861302 0.889311 0.893337 0.908735 0.920249 0.937754 0.938528 0.963139 0.977760 1.012307 1.028054 1.037671 1.068723 1.081401 1.098938 1.128137 1.133716 1.147308 1.155442 1.206891 1.231410 1.258005 1.286687 1.322903 1.343219 1.372225 1.745195 5.908072 5.908190 5.914344 5.914355 5.928868 5.929405 8.635077 8.639785 22.362284 22.387631 22.493500 22.523864 22.557493 22.566528 22.619385 22.646338 22.695928 22.697695 41.533346 217.504091 217.509318 137.017196 137.017196 29.117906 15.958133 15.958165 15.958926 15.960108 15.956476 15.956813 15.956373 15.956455 15.956221 15.956836 21.398526 21.398525 20.480094 20.480094 20.497455 20.497455 20.497798 20.497798 2.470525 1.924208 1.983358 1.829862 1.988223 2.001167 1.977329 1.905712 1.871177 1.641507 1.445276 1.190163 1.142991 1.316045 0.999036 1.103075 1.093080 1.363809 1.164756 1.130322 1.276783 1.502816 1.613934 1.336499 1.625225 1.334005 1.271914 1.564737 1.177468 1.120524 2.085114 2.035135 2.076514 2.318893 2.315208 1.620915 1.611138 2.148541 1.955613 1.965803 1.858258 1.829640 1.561236 1.008118 1.086038 1.350255 1.297293 1.120235 1.312948 1.330485 1.399029 1.108074 1.173344 1.189625 1.146485 1.230484 1.441979 1.388349 1.306114 1.235345 1.457926 1.456874 1.596033 1.503749 1.226836 1.135459 1.295603 1.188147 1.282557 1.326279 1.329145 1.274903 1.550684 1.756319 1.409848 1.171654 1.388092 1.532654 1.491614 1.562978 1.624373 1.875959 1.885403 1.898299 1.808398 1.999732 1.703878 2.072810 2.183411 2.152206 1.488675 2.103649 1.771443 2.819846 2.668276 2.951779 1.898923 2.785859 2.743810 3.075974 2.586352 3.147316 3.135320 3.246004 3.241136 2.792300 3.058432 2.778028 2.925387 2.805300 3.005231 2.842934 3.033490 3.158360 3.097492 3.022192 3.073158 3.076372 2.488210 2.860675 2.935268 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22403 0.97396 1.01274 1.07960 0.93191 1.80265 1.79129 1.79323 0.22805 0.22899 0.22877 0.91410 0.76889 0.79441 1.00049 0.76957 0.80587 0.74384 1.22403 0.97396 1.01274 1.07960 0.93191 1.80265 1.79127 1.79325 0.22805 0.22900 0.22877 0.91410 0.76863 0.79466 1.00049 0.76916 0.80627 1.13239 0.85937 0.94414 0.91983 0.93598 1.11327 1.35975 0.15598 0.37976 0.47368 1.17444 0.81420 0.74671 0.60113 0.75562 0.86151 0.95711 0.00512 0.11064 0.20986 1.17444 0.81420 0.74671 0.60113 0.75562 0.86150 0.95711 0.00513 0.11066 0.20984 1.17425 0.81420 0.72706 0.65271 0.85411 0.88646 0.94363 0.07290 0.13153 0.22076 1.17425 0.81420 0.72706 0.65271 0.85410 0.88646 0.94363 0.07290 0.13155 0.22075 1.17450 0.81411 0.76099 0.47742 0.87340 0.79799 0.89142 0.07265 0.16285 0.11142 1.17450 0.81411 0.76099 0.47742 0.87339 0.79786 0.89156 0.07265 0.16291 0.11135 1.17445 0.81417 0.75810 0.45743 0.87298 0.81185 0.90426 0.00563 0.17627 0.13961 1.17445 0.81417 0.75810 0.45743 0.87298 0.81173 0.90438 0.00564 0.17634 0.13953 1.17447 0.81410 0.73496 0.81309 0.94005 0.80644 0.83937 0.17539 0.15630 0.20145 1.17447 0.81410 0.73496 0.81309 0.94005 0.80616 0.83966 0.17539 0.15616 0.20159 0.51495 0.29514 0.51407 0.28180 0.51495 0.29515 0.51407 0.28180 0.50660 0.26897 0.51127 0.26161 0.50660 0.26896 0.51127 0.26161 0.51444 0.25858 0.51444 0.25858 0.51349 0.23852 0.51349 0.23852 0.51083 0.22991 0.50905 0.22022 0.51083 0.22991 0.50905 0.22022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.092398 -0.092398 -0.274145 -0.236348 -0.236348 -0.477609 -0.477610 -0.136753 -0.136749 -0.114752 -0.114752 -0.655625 -0.655626 0.189901 0.204135 0.189900 0.204134 0.224433 0.227125 0.224434 0.227124 0.226978 0.226977 0.247990 0.247990 0.259263 0.270732 0.259263 0.270733 0.00000 -5.99382213e-05 -9.45579698e-01 -4.23460616e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -2.4034 -0.0011 2.4034 -103.2896 -103.9212 -99.3266 0.0099 -21.3785 -0.0013 -1.1104 -1.7421 2.8525 0.0099 -21.3785 -0.0013 -0.0388 -236.6556 -0.0787 0.0673 -209.1225 -0.0882 -0.0692 -93.5082 -0.0023 -73.4147 -12231.6246 -1085.8785 -1064.2954 1.0441 -2183.6634 0.9377 0.0864 -1530.1796 0.0614 -2535.6068 -2439.2038 -369.6514 0.0011 -603.0501 0.2078 0 -1385.1543976 8.86E-9 1.701E-5 -0.8255887,-1.2951949,2.1207836,0.0073464,-15.89436,-0.0009743 C01 [X(C10H16Cl2O1)] -0.0000599 -0.9455797 -0.0004235 @ 0.000007471 -0.000009076 -0.000007289 -0.000007425 -0.000009316 0.000007075 -0.000000021 -0.000009329 0.000000072 0.000001571 0.000005256 0.000011387 -0.000001548 0.000005303 -0.000011439 -0.000008899 -0.000059463 0.000003481 0.000008816 -0.000059488 -0.000003435 -0.000032189 -0.000006914 -0.000031955 0.000032198 -0.000006899 0.000031861 0.000035199 0.000027278 0.000040953 -0.000035100 0.000027339 -0.000040845 -0.000001259 -0.000006895 -0.000016342 0.000001219 -0.000006906 0.000016222 0.000002851 0.000008745 -0.000000154 -0.000002671 0.000004709 -0.000002956 -0.000002843 0.000008860 0.000000061 0.000002692 0.000004615 0.000002862 -0.000001760 0.000023722 -0.000005855 0.000015660 0.000008459 -0.000003209 0.000001777 0.000023856 0.000006091 -0.000015674 0.000008353 0.000003412 0.000024023 0.000000797 -0.000002251 -0.000024032 0.000000892 0.000002240 -0.000019802 -0.000003826 -0.000002322 0.000019762 -0.000004054 0.000002422 -0.000015961 0.000009207 -0.000001848 0.000001158 0.000002790 0.000009264 0.000015947 0.000009250 0.000001744 -0.000001162 0.000002734 -0.000009244 207.0123999999999 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3/rA:29ClClOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000221252 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.0123999999999 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3/rA:29ClClOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11626.inp" -scrdir="/scratch/" chk=000221252-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 000221252 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 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000047 0.042725 0.014203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.840949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.9467662509 178 400 178 59 59 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3/rA:29ClClOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.992908 0.000000 7.004099 7.004051 0.000000 5.646188 7.875025 1.467103 0.000000 7.875066 5.646184 1.467104 2.441216 0.000000 5.088606 9.252214 2.415953 1.539811 3.760206 0.000000 9.252294 5.088575 2.415952 3.760205 1.539812 4.820853 0.000000 3.820066 10.306863 3.777579 2.529201 4.963444 1.511434 6.188139 0.000000 10.306967 3.820051 3.777582 4.963447 2.529202 6.188145 1.511434 7.472682 0.000000 2.818647 11.467678 4.825422 3.619181 6.012432 2.546205 7.217082 1.360918 8.493855 0.000000 11.467748 2.818637 4.825414 6.012433 3.619203 7.217061 2.546201 8.493821 1.360919 9.598995 0.000000 1.928135 12.587917 6.190435 4.878426 7.296328 3.930710 8.582026 2.512791 9.807840 1.491014 10.889823 0.000000 12.588007 1.928134 6.190430 7.296327 4.878439 8.582012 3.930710 9.807812 2.512794 10.889834 1.491015 12.145383 0.000000 5.845830 7.599601 2.124954 1.113788 2.713687 2.196771 4.102183 2.768333 5.164455 4.009963 6.051177 5.053978 7.290138 0.000000 5.185722 8.048143 2.127737 1.112055 2.702192 2.194426 4.108532 2.828108 5.128341 3.614748 6.292804 4.797951 7.453909 1.801514 0.000000 7.599699 5.845925 2.124955 2.713701 1.113788 4.102201 2.196772 5.164492 2.768368 6.051206 4.010030 7.290187 5.054048 3.100919 2.496713 0.000000 8.048096 5.185673 2.127738 2.702182 1.112055 4.108518 2.194424 5.128302 2.828071 6.292756 3.614757 7.453852 4.797926 2.496688 3.056010 1.801518 0.000000 5.945390 9.221424 2.578101 2.148495 3.971511 1.108521 4.814351 2.162580 6.250215 3.262741 7.136474 4.547311 8.566073 2.531191 3.084373 4.571626 4.232199 0.000000 5.213206 9.649405 2.656538 2.168357 4.027820 1.104674 4.905610 2.166182 6.298922 2.682160 7.418066 4.171337 8.778221 3.100954 2.513234 4.243006 4.627222 1.781073 0.000000 9.221593 5.945368 2.578132 3.971541 2.148498 4.814400 1.108521 6.250271 2.162587 7.136566 3.262722 8.566164 4.547310 4.571640 4.232228 2.531169 3.084375 4.862867 4.647221 0.000000 9.649396 5.213140 2.656494 4.027774 2.168350 4.905545 1.104674 6.298838 2.166181 7.418013 2.682152 8.778149 4.171332 4.242960 4.627195 3.100949 2.513246 4.647106 5.085134 1.781072 0.000000 4.036501 10.227498 4.183888 2.871004 5.222099 2.232621 6.516257 1.102375 7.728818 2.123887 8.644927 2.728068 9.929615 2.659127 3.260297 5.493904 5.149658 2.592327 3.132944 6.751824 6.550043 0.000000 10.227653 4.036495 4.183903 5.222107 2.870981 6.516292 2.232624 7.728854 1.102374 8.645001 2.123888 9.929691 2.728075 5.493848 5.149703 2.659138 3.260203 6.751798 6.550167 2.592365 3.132946 8.035286 0.000000 3.154933 11.715737 4.906965 3.900581 6.126938 2.784958 7.212192 2.132362 8.505911 1.098430 9.679837 2.213481 10.969627 4.541717 3.787707 6.089545 6.587594 3.553632 2.459663 6.965208 7.479551 3.102705 8.600035 0.000000 11.715757 3.154919 4.906942 6.126930 3.900615 7.212139 2.784946 8.505839 2.132360 9.679795 1.098430 10.969567 2.213482 6.089531 6.587631 4.541788 3.787766 6.965082 7.479560 3.553585 2.459644 8.599924 3.102703 9.812258 0.000000 2.451632 12.488721 6.389946 5.019154 7.432521 4.191140 8.768183 2.681231 9.961415 2.174735 10.959317 1.099793 12.203563 4.951529 5.047228 7.503188 7.428103 4.674595 4.682426 8.884390 8.892892 2.431329 10.140200 3.132046 10.982709 0.000000 2.422177 13.561656 6.986096 5.761811 8.177459 4.640515 9.387274 3.325413 10.669135 2.178611 11.760137 1.099908 13.050608 6.010148 5.728136 8.199004 8.396113 5.147740 4.729718 9.292503 9.544647 3.620051 10.810559 2.550341 11.809591 1.813523 0.000000 12.488861 2.451634 6.389957 7.432530 5.019159 8.768200 4.191150 9.961423 2.681241 10.959371 2.174738 12.203611 1.099793 7.503131 7.428168 4.951588 5.047169 8.884332 8.893004 4.674622 4.682432 10.140161 2.431342 10.982811 3.132049 12.319579 13.119851 0.000000 13.561749 2.422177 6.986097 8.177463 5.761832 9.387262 4.640523 10.669108 3.325422 11.760152 2.178614 13.050609 1.099908 8.198968 8.396168 6.010212 5.728133 9.292416 9.544720 5.147738 4.729733 10.810481 3.620062 11.809659 2.550345 13.119799 13.926080 1.813524 0.000000 C10H16Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:8,9,10,11,6,7,12,13,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3/rA:29ClClOCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4894098 0.0973839 0.0942917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33730 LenC2= 5511 LenP2D= 17304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.67D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1384.93839229781 -1384.99207601389 -0.053683716087 -1385.13421375641 -0.142137742517 -1385.13759817317 -0.003384416761 -1385.15360344480 -0.016005271629 -1385.15447239428 -0.000868949480 -1385.15450600102 -0.000033606743 -1385.15451498801 -0.000008986991 -1385.15437034544 0.000144642575 -1385.15437045801 -0.000000112573 -1385.15437042635 0.000000031663 -1385.15437052830 -0.000000101952 -1385.15437053105 -0.000000002747 -1385.15437053127 -0.000000000220 -1385.15437053126 0.000000000008 -1385.15437053128 -0.000000000020 -1385.15437053 16 1.380103153243e+03 -4.934769302001e+03 1.336565011975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782611. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.80D-15 1.11D-09 XBig12= 2.75D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 5.70D+01 1.54D+00. 87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 1.18D-01 3.23D-02. 87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 4.42D-05 6.80D-04. 45 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 3.98D-09 8.45D-06. 3 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 1.77D-13 4.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.731 -0.001 112.868 -19.097 0.000 106.650 280.795 -0.002 190.705 -61.017 0.001 194.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.800S 2017-11-30T13:15:35.000+01:00 -100.67760 -100.67760 -18.76781 -9.95999 -9.95999 -9.95174 -9.95173 -9.92544 -9.92544 -9.92097 -9.92096 -9.91058 -9.91057 -9.15607 -9.15607 -6.98180 -6.98180 -6.96840 -6.96840 -6.96811 -6.96811 -0.93793 -0.76977 -0.76882 -0.74008 -0.72891 -0.69195 -0.66943 -0.62095 -0.59666 -0.55530 -0.54941 -0.51409 -0.51392 -0.45292 -0.44566 -0.43132 -0.42908 -0.41134 -0.40756 -0.39521 -0.37701 -0.37447 -0.37081 -0.35034 -0.34951 -0.34439 -0.32989 -0.32127 -0.31958 -0.31020 -0.27535 -0.25204 -0.25187 -0.24499 -0.24496 -0.23538 -0.23241 -0.21200 -0.06855 -0.06580 0.00307 0.00355 0.04847 0.07890 0.08152 0.09882 0.10149 0.10605 0.11113 0.11703 0.12409 0.13102 0.14280 0.14523 0.14844 0.15652 0.16258 0.16966 0.17287 0.18244 0.18397 0.20209 0.20679 0.21746 0.23125 0.24571 0.25172 0.25782 0.26130 0.26292 0.27002 0.27790 0.29491 0.30059 0.30535 0.31401 0.31482 0.32589 0.33023 0.33965 0.35637 0.36310 0.38135 0.40215 0.40642 0.41539 0.41833 0.41928 0.44325 0.44891 0.47015 0.47524 0.51635 0.53461 0.54368 0.57602 0.58382 0.59084 0.60953 0.63092 0.65593 0.71212 0.71706 0.72649 0.72691 0.77153 0.79080 0.82803 0.85491 0.86131 0.88931 0.89333 0.90875 0.92026 0.93775 0.93853 0.96315 0.97777 1.01229 1.02805 1.03767 1.06873 1.08141 1.09894 1.12814 1.13371 1.14732 1.15544 1.20690 1.23141 1.25800 1.28668 1.32290 1.34323 1.37223 1.74519 5.90808 5.90819 5.91436 5.91438 5.92888 5.92941 8.63508 8.63979 22.36229 22.38763 22.49351 22.52387 22.55750 22.56653 22.61939 22.64635 22.69593 22.69770 41.53334 217.50409 217.50931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.092397 -0.092396 -0.274051 -0.236478 -0.236478 -0.477532 -0.477534 -0.136670 -0.136666 -0.114809 -0.114809 -0.655593 -0.655595 0.189914 0.204145 0.189913 0.204144 0.224411 0.227122 0.224412 0.227122 0.226960 0.226959 0.247988 0.247987 0.259251 0.270714 0.259252 0.270714 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O C C C C C C C C C C -0.092397 -0.092396 -0.274051 0.157581 0.157579 -0.025998 -0.025999 0.090290 0.090293 0.133178 0.133178 -0.125628 -0.125629 0.00000 4.03532955e-05 9.45693754e-01 -1.32332851e-06 2.02730838e+02 -6.61085877e-04 1.12868483e+02 -1.90969178e+01 2.56912350e-04 1.06649719e+02 -8.4500 -2.0643 -0.0013 -0.0012 0.0014 1.9270 15.2352 21.3452 25.5841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1614 21.2255 25.5822 46.5247 63.4475 94.9153 99.2190 119.3939 123.1358 127.9803 153.9106 208.0469 221.5678 245.4938 307.9221 340.6886 346.1577 408.2390 451.9203 513.6105 548.8243 597.9886 601.7410 793.1198 800.5019 835.0190 842.7193 882.2752 886.5570 924.8887 973.1008 974.0987 1003.5670 1005.9347 1029.0937 1060.5758 1074.0651 1088.5910 1090.6977 1110.6967 1111.0744 1148.1111 1161.7286 1190.9343 1196.4674 1237.3775 1237.9942 1260.9775 1261.1697 1267.7831 1272.5488 1299.0013 1299.2872 1319.1328 1327.4137 1351.1554 1399.8710 1455.0403 1455.0557 1461.0003 1464.7843 1479.1422 1493.3730 1676.3423 1676.5566 2914.5319 2923.8560 2971.4862 2973.1027 2987.6997 2988.1510 3057.2517 3057.3823 3058.6761 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