Gaussian 09 GINC-KIMIK2020 CBGUSER 000229355 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 159.5487 0 1 AuxInfo=1/0/N:11,9,10,6,8,3,7,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20ClO1CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s4;s4;s2s3;s5;s6;s8s9;s7;s3;s3;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29095.inp" -scrdir="/scratch/" chk=000229355.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 000229355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 4 4 5 6 6 7 8 8 9 9 10 11 11 11 5 7 4 7 12 13 5 6 8 9 14 11 10 15 10 16 17 18 19 20 1.728 1.2088 1.4952 1.5263 1.1116 1.1148 1.4031 1.4059 1.3975 1.3962 1.0912 1.4962 1.3966 1.0904 1.3998 1.09 1.0893 1.0998 1.1002 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 12 3 3 5 1 1 4 4 4 9 2 2 3 5 5 10 6 6 10 8 8 9 7 7 7 18 18 19 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 12 13 12 13 13 5 6 6 4 8 8 9 14 14 3 11 11 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 112.0045 112.0282 110.321 109.333 108.7112 104.1083 122.4082 119.7536 117.8382 120.0778 117.8264 122.0954 120.6943 119.4552 119.8503 120.4227 123.0179 116.5503 119.0541 120.336 120.6099 120.3647 119.7618 119.8735 119.9502 119.9084 120.1414 111.4495 111.7077 111.8875 107.5699 107.6677 106.2815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 12 13 13 4 4 12 12 13 13 3 3 6 6 3 3 5 5 1 1 4 4 4 4 14 14 2 2 2 3 3 3 5 5 15 15 6 6 16 16 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 5 6 5 6 5 6 2 11 2 11 2 11 1 8 1 8 9 14 9 14 10 15 10 15 10 16 10 16 18 19 20 18 19 20 9 17 9 17 8 17 8 17 -94.1801 85.7597 29.0974 -150.9628 144.58 -35.4802 -119.9675 61.0955 115.2483 -63.6888 2.1963 -176.7408 0.8323 -179.3972 -179.1086 0.6619 179.5933 -0.5756 -0.4641 179.3669 179.3747 -0.6224 -0.4007 179.6022 0.0181 -179.9664 -179.8123 0.2032 0.4608 120.8255 -120.1533 179.3676 -60.2677 58.7535 -0.069 179.9757 179.9281 -0.0272 0.2561 -179.7888 -179.7595 0.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3711 LenP2D= 12991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.64D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00094 0.00691 0.01576 0.02049 0.02085 0.02100 0.02123 0.02124 0.02127 0.02174 0.02852 0.03180 0.05056 0.05823 0.07126 0.07517 0.09918 0.13320 0.15384 0.15753 0.15921 0.15999 0.16005 0.16037 0.16545 0.17279 0.20509 0.21980 0.22870 0.23754 0.24858 0.25238 0.27578 0.28592 0.30329 0.32221 0.32473 0.32896 0.33440 0.33712 0.34086 0.34304 0.34692 0.34804 0.34866 0.35157 0.41584 0.43232 0.45398 0.45541 0.47512 0.51579 0.89528 RFO step: Lambda=-1.27419856D-08. 1 2 3 0.00446505 0.00001808 0.00000000 0.00001493 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.47191 2.37738 2.87083 2.92428 2.09190 2.08513 2.67521 2.68864 2.66203 2.66549 2.07211 2.87345 2.66951 2.06693 2.67233 2.06922 2.06912 2.07997 2.09119 2.08890 1.98690 1.91980 1.93160 1.87192 1.86514 1.88452 2.16527 2.08538 2.03250 2.09220 2.04308 2.14791 2.12567 2.06370 2.09382 2.09931 2.13554 2.04825 2.07651 2.09629 2.11038 2.09329 2.09291 2.09698 2.09050 2.08721 2.10547 1.92138 1.91707 1.93430 1.90399 1.92573 1.86026 -1.78375 1.34820 0.31745 -2.83379 2.39839 -0.75284 -2.26918 0.88594 1.88611 -1.24195 -0.13118 3.02394 -0.00767 3.13463 -3.13989 0.00241 -3.13154 0.01337 0.00113 -3.13715 3.13813 -0.00527 -0.00415 3.13563 -0.00284 -3.14018 3.13538 -0.00196 -0.15198 1.94492 -2.28731 2.97578 -1.21051 0.84045 0.00230 3.14135 -3.13746 0.00158 0.00107 -3.13795 3.13839 -0.00062 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00016 0.00006 0.00010 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00001 0.00086 0.00002 0.00017 -0.00065 -0.00011 -0.00039 -0.00001 0.00006 -0.00006 -0.00006 0.00000 0.00006 0.00003 0.00001 -0.00004 -0.00015 0.00001 0.00014 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00026 0.00024 -0.00019 0.00023 0.00001 0.00105 0.00103 0.00082 0.00080 0.00046 0.00044 -0.00706 -0.00667 -0.00718 -0.00680 -0.00637 -0.00598 -0.00007 -0.00004 -0.00005 -0.00002 0.00011 0.00007 0.00009 0.00005 0.00006 0.00007 0.00003 0.00004 -0.00016 -0.00001 -0.00013 0.00002 -0.00301 -0.00343 -0.00344 -0.00340 -0.00383 -0.00384 -0.00010 0.00006 -0.00012 0.00004 0.00017 0.00001 0.00002 -0.00014 -0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00006 -0.00003 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00005 -0.00002 -0.00009 0.00006 -0.00025 -0.00016 -0.00030 -0.00021 -0.00029 -0.00020 -0.00025 -0.00029 -0.00021 -0.00026 -0.00018 -0.00023 0.00021 0.00005 0.00013 -0.00003 -0.00008 -0.00002 -0.00001 0.00006 -0.00016 -0.00014 -0.00001 0.00001 0.00007 -0.00001 0.00001 -0.00008 0.00002 0.00000 0.00012 0.00007 0.00004 0.00017 0.00008 -0.00003 0.00006 -0.00006 -0.00011 0.00000 -0.00002 0.00009 0.00000 -0.00002 -0.00014 0.00011 0.00008 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 0.00002 0.00083 0.00002 0.00023 -0.00067 -0.00009 -0.00041 -0.00004 0.00009 -0.00005 -0.00006 0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00013 0.00000 0.00013 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00023 0.00029 -0.00022 0.00015 0.00007 0.00080 0.00086 0.00052 0.00058 0.00017 0.00023 -0.00731 -0.00697 -0.00740 -0.00705 -0.00655 -0.00621 0.00014 0.00001 0.00008 -0.00005 0.00002 0.00005 0.00008 0.00011 -0.00010 -0.00007 0.00002 0.00005 -0.00009 -0.00003 -0.00012 -0.00006 -0.00298 -0.00344 -0.00332 -0.00333 -0.00379 -0.00367 -0.00003 0.00002 -0.00006 -0.00001 0.00006 0.00001 0.00000 -0.00005 3.47191 2.37736 2.87069 2.92439 2.09198 2.08515 2.67520 2.68866 2.66203 2.66549 2.07212 2.87347 2.66949 2.06694 2.67236 2.06922 2.06912 2.07998 2.09123 2.08892 1.98774 1.91983 1.93183 1.87124 1.86505 1.88411 2.16523 2.08547 2.03245 2.09213 2.04310 2.14795 2.12570 2.06370 2.09379 2.09918 2.13554 2.04838 2.07651 2.09628 2.11039 2.09328 2.09293 2.09697 2.09049 2.08721 2.10548 1.92131 1.91684 1.93459 1.90377 1.92588 1.86033 -1.78295 1.34906 0.31796 -2.83321 2.39856 -0.75261 -2.27649 0.87898 1.87872 -1.24900 -0.13774 3.01773 -0.00753 3.13464 -3.13981 0.00236 -3.13152 0.01342 0.00121 -3.13704 3.13803 -0.00534 -0.00413 3.13569 -0.00293 -3.14021 3.13526 -0.00202 -0.15496 1.94148 -2.29063 2.97245 -1.21430 0.83678 0.00228 3.14137 -3.13752 0.00157 0.00112 -3.13794 3.13839 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.021763 0.004465 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.733971e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 3 4 4 5 6 6 7 8 8 9 9 10 11 11 11 5 7 4 7 12 13 5 6 8 9 14 11 10 15 10 16 17 18 19 20 1.8373 1.2581 1.5192 1.5475 1.107 1.1034 1.4157 1.4228 1.4087 1.4105 1.0965 1.5206 1.4126 1.0938 1.4141 1.095 1.0949 1.1007 1.1066 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 12 3 3 5 1 1 4 4 4 9 2 2 3 5 5 10 6 6 10 8 8 9 7 7 7 18 18 19 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 12 13 12 13 13 5 6 6 4 8 8 9 14 14 3 11 11 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 113.8412 109.9967 110.6724 107.253 106.8648 107.975 124.0611 119.4834 116.4534 119.874 117.0599 123.0661 121.7918 118.2411 119.9668 120.2817 122.3574 117.3561 118.9751 120.1087 120.9161 119.9365 119.9151 120.1479 119.7766 119.5884 120.6348 110.087 109.8398 110.8275 109.0907 110.3363 106.5851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 12 13 13 4 4 12 12 13 13 3 3 6 6 3 3 5 5 1 1 4 4 4 4 14 14 2 2 2 3 3 3 5 5 15 15 6 6 16 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 5 6 5 6 5 6 2 11 2 11 2 11 1 8 1 8 9 14 9 14 10 15 10 15 10 16 10 16 18 19 20 18 19 20 9 17 9 17 8 17 8 -102.2013 77.2463 18.1883 -162.3641 137.4177 -43.1347 -130.0142 50.7608 108.0664 -71.1585 -7.5163 173.2588 -0.4395 179.6009 -179.9024 0.138 -179.4241 0.7658 0.0647 -179.7453 179.8017 -0.3021 -0.2376 179.6586 -0.1629 -179.9192 179.644 -0.1123 -8.7079 111.4355 -131.0534 170.4998 -69.3568 48.1543 0.132 179.986 -179.7633 0.0906 0.061 -179.7914 179.8168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,9,10,6,8,3,7,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20ClO1CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s4;s4;s2s3;s5;s6;s8s9;s7;s3;s3;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.938751 0.000000 3.079442 2.378955 0.000000 2.717587 3.425616 1.495234 0.000000 1.728044 4.508441 2.540342 1.403130 0.000000 4.007391 3.881836 2.509757 1.405930 2.405790 0.000000 3.737530 1.208836 1.526295 2.505088 3.405519 3.298668 0.000000 2.682073 5.670712 3.829979 2.450581 1.397458 2.802843 4.630852 0.000000 4.501812 5.173291 3.798235 2.435125 2.774144 1.396154 4.541450 2.421176 0.000000 3.983118 5.944337 4.316508 2.821431 2.408130 2.425817 5.092743 1.396621 1.399814 0.000000 3.344766 2.381378 2.570929 3.084028 3.418843 4.040597 1.496196 4.538731 5.016155 5.228611 0.000000 2.656263 3.066196 1.111562 2.172105 2.725716 3.400325 2.165289 4.100156 4.570194 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22405 0.97443 1.00955 1.08641 0.92746 1.79757 1.79102 1.80053 0.22724 0.22773 0.22746 0.86261 0.78033 0.89542 0.82724 0.68685 0.91766 1.13247 0.85920 0.97805 0.82915 1.12338 1.11913 1.15884 0.32970 0.24511 0.38580 1.17419 0.81412 0.72090 0.71578 0.86991 0.95220 0.89303 0.07864 0.29785 0.15163 1.17435 0.81395 0.75569 0.33319 0.88160 0.90751 0.81644 -0.04584 -0.32451 0.11319 1.17436 0.81383 0.74631 0.67736 0.88955 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-28.8690 21.6620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,9,10,6,8,3,7,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20ClO1CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s4;s4;s2s3;s5;s6;s8s9;s7;s3;s3;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.236975 0.000000 3.199204 2.437353 0.000000 2.823229 3.587397 1.519178 0.000000 1.837257 4.738263 2.592496 1.415659 0.000000 4.124079 4.025432 2.541606 1.422767 2.413057 0.000000 4.029258 1.258056 1.547462 2.569629 3.565061 3.294973 0.000000 2.777531 5.923928 3.893701 2.482861 1.408685 2.819590 4.782687 0.000000 4.633914 5.357776 3.853032 2.475551 2.797347 1.410515 4.575715 2.445304 0.000000 4.101963 6.180350 4.384390 2.865835 2.430629 2.445438 5.194277 1.412644 1.414137 0.000000 3.826083 2.437713 2.620929 3.092187 3.600977 3.886568 1.520564 4.663293 4.882820 5.214438 0.000000 2.647939 3.051419 1.106986 2.164138 2.716402 3.438188 2.153181 4.115667 4.625422 4.896640 2.940657 0.000000 4.110920 2.506074 1.103406 2.170008 3.394514 2.745945 2.145430 4.586304 4.117719 4.871884 3.515293 1.787963 0.000000 4.990468 3.627087 2.712876 2.168645 3.406559 1.096514 3.237391 3.916093 2.176463 3.439303 4.102785 3.756030 2.563008 0.000000 2.877130 6.825164 4.765775 3.464021 2.174069 3.913222 5.631132 1.093774 3.443315 2.186232 5.339201 4.802427 5.517372 5.009699 0.000000 5.728882 5.944809 4.716062 3.461502 3.892301 2.174640 5.325941 3.439103 1.094982 2.180400 5.685608 5.576457 4.825135 2.504308 4.352963 0.000000 4.950318 7.227363 5.479309 3.960749 3.423296 3.441749 6.254115 2.172994 2.185558 1.094932 6.186020 5.972474 5.945578 4.349587 2.515285 2.522017 0.000000 4.828570 2.576980 3.545493 4.145950 4.694026 4.810487 2.161762 5.707475 5.798349 6.194609 1.100673 3.847937 4.302716 4.877458 6.356876 6.509652 7.128455 0.000000 3.873321 3.102175 2.959968 2.878524 3.271721 3.414722 2.163069 4.065546 4.173708 4.458207 1.106610 3.470620 3.868208 3.752841 4.758778 4.928604 5.352513 1.798000 0.000000 3.095627 3.214198 2.819710 3.255655 3.384186 4.335830 2.174690 4.499785 5.255828 5.326340 1.105399 2.729619 3.840529 4.747754 4.997006 6.179760 6.283637 1.810817 1.773363 0.000000 1.2315838 0.7540175 0.5306898 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3694 LenP2D= 12874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.22D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.726582698024 -882.739281325335 -0.012698627311 -882.911643713734 -0.172362388399 -882.918530932249 -0.006887218516 -882.979400459982 -0.060869527733 -882.980531303770 -0.001130843788 -882.980671419786 -0.000140116016 -882.980703790159 -0.000032370373 -882.980705168906 -0.000001378746 -882.980822617190 -0.000117448285 -882.980822811666 -0.000000194476 -882.980822740421 0.000000071245 -882.980822868496 -0.000000128075 -882.980822875545 -0.000000007049 -882.980822875907 -0.000000000362 -882.980822875938 -0.000000000030 -882.980822875936 0.000000000001 -882.980822876 17 8.802255786622e+02 -3.405562808333e+03 9.785406707985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.28381514e-01 5.11423511e-01 -1.69077789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.022549065 0.038493626 0.016233827 0.039613114 -0.065606113 -0.005453723 0.001023918 -0.006920029 0.023435775 0.000591968 -0.000567737 0.005162488 -0.018050290 -0.020344393 -0.010241288 0.000963064 -0.005834190 -0.000169952 -0.028163121 0.049154339 0.008982617 -0.004145530 0.006887332 -0.002189661 -0.006860501 -0.009494283 -0.004701878 -0.009152989 0.000857352 -0.004713003 0.007972972 0.011374441 -0.014723105 -0.000811931 0.002181168 -0.005835286 0.001526242 0.002218740 -0.007861261 0.001797426 -0.002393496 0.001360250 -0.000310821 0.002682689 0.000034646 -0.002086869 -0.002690308 -0.001152740 -0.003389966 0.001113894 -0.001671952 0.001404860 -0.003746575 -0.000000367 -0.003450961 0.000644842 -0.000393657 -0.001019653 0.001988704 0.003898271 0.065606113 0.015221074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.992988621287 -882.993048201472 -0.000059580185 -882.993047931949 0.000000269524 -882.993257286548 -0.000209354599 -882.993256672439 0.000000614109 -882.993257574821 -0.000000902382 -882.993257612824 -0.000000038004 -882.993257614807 -0.000000001982 -882.993257616139 -0.000000001332 -882.993257616148 -0.000000000009 -882.993257616169 -0.000000000022 -882.993257616 11 8.795365540763e+02 -3.371397961323e+03 9.618763560661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -100.714771 -18.762227 -9.999640 -9.978829 -9.945435 -9.931562 -9.928488 -9.926796 -9.925546 -9.919251 -9.900830 -9.193771 -7.019264 -7.005942 -7.005631 -0.958054 -0.822849 -0.770927 -0.733737 -0.686270 -0.677227 -0.642543 -0.567954 -0.549954 -0.489213 -0.469707 -0.446011 -0.426908 -0.414438 -0.404227 -0.397742 -0.394144 -0.371889 -0.358331 -0.348698 -0.339972 -0.332061 -0.325693 -0.309993 -0.300447 -0.279258 -0.247408 -0.234037 -0.203360 -0.073137 -0.061642 -0.052196 -0.027810 0.070180 0.091145 0.102329 0.114213 0.120236 0.124486 0.128682 0.138391 0.141982 0.152731 0.173699 0.186098 0.189287 0.193939 0.215565 0.226773 0.236561 0.246715 0.261275 0.271551 0.280570 0.310045 0.316248 0.323720 0.332255 0.345767 0.351481 0.356478 0.366795 0.379552 0.389994 0.400099 0.411725 0.420122 0.440692 0.455600 0.473086 0.476117 0.500124 0.520724 0.522724 0.532057 0.558837 0.594577 0.606116 0.609845 0.673246 0.689213 0.705041 0.724230 0.737534 0.763235 0.806516 0.826965 0.869666 0.885650 0.915316 0.925804 0.948948 0.988865 1.024832 1.031167 1.084616 1.091040 1.112452 1.122657 1.152831 1.191880 1.206676 1.289261 1.312585 1.450586 1.640709 5.880036 5.901307 5.923306 8.838715 22.261695 22.441033 22.514299 22.551495 22.610261 22.622643 22.643215 22.657628 22.758314 41.523945 217.745642 137.016856 29.117081 15.957884 15.955762 15.955623 15.954756 15.956079 15.954791 15.955887 15.954753 15.954641 21.398184 20.479543 20.497363 20.497268 2.644845 1.862202 2.316499 1.547980 1.718795 1.811430 1.513109 1.482305 1.645237 1.481017 1.287703 1.241905 1.503399 1.267930 1.259817 1.531436 1.503202 1.344406 1.137246 1.597550 1.311396 1.584980 1.502832 1.817378 1.732150 2.359758 1.264930 1.650554 2.239819 1.940396 1.409592 1.680236 2.667233 1.684290 1.191721 1.332440 1.142643 1.139125 1.170657 1.287332 1.232196 1.271410 1.076350 1.272364 1.322833 1.137341 1.098949 1.344211 1.269262 1.208441 1.316187 1.328338 1.353343 1.405955 1.430632 1.676518 1.551903 2.001974 1.820746 1.610945 1.627327 2.044280 1.622513 1.794483 2.313847 2.083017 2.215372 2.029774 2.036394 2.015122 1.913820 2.159744 2.243059 2.880212 2.422864 2.052105 2.592576 2.642120 1.987300 3.079072 3.131087 2.398254 2.569647 2.733424 2.610580 2.745007 2.635162 2.915632 2.857118 2.968890 2.934304 2.964083 3.099617 3.034997 2.970856 2.701296 2.673806 2.662764 2.852764 2.740025 2.993671 2.809747 2.756095 2.785204 2.971831 5.122015 16.516157 16.580084 16.511855 34.881873 57.410234 57.409741 57.407497 57.405410 57.384246 57.404831 57.394784 57.387404 57.382922 105.845441 561.972947 8.795365540763D+02 PT1589.900S Fri Jan 5 15:53:44 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.007370 -0.160837 -0.668255 0.574441 -0.363089 -0.381122 0.222801 -0.226380 -0.234010 -0.225798 -0.781219 0.250121 0.252687 0.256124 0.256615 0.235996 0.238969 0.254005 0.258562 0.247760 0.00000 -9.93156 -9.92849 -9.92680 -9.92555 -9.91925 -9.90083 -9.19377 -7.01926 -7.00594 -7.00563 -0.95805 -0.82285 -0.77093 -0.73374 -0.68627 -0.67723 -0.64254 -0.56795 -0.54995 -0.48921 -0.46971 -0.44601 -0.42691 -0.41444 -0.40423 -0.39774 -0.39414 -0.37189 -0.35833 -0.34870 -0.33997 -0.33206 -0.32569 -0.30999 -0.30045 -0.27926 -0.24741 -0.23404 -0.20336 -0.07314 -0.06164 -0.05220 -0.02781 0.07018 0.09115 0.10233 0.11421 0.12024 0.12449 0.12868 0.13839 0.14198 0.15273 0.17370 0.18610 0.18929 0.19394 0.21556 0.22677 0.23656 0.24671 0.26127 0.27155 0.28057 0.31004 0.31625 0.32372 0.33225 0.34577 0.35148 0.35648 0.36680 0.37955 0.38999 0.40010 0.41172 0.42012 0.44069 0.45560 0.47309 0.47612 0.50012 0.52072 0.52272 0.53206 0.55884 0.59458 0.60612 0.60985 0.67325 0.68921 0.70504 0.72423 0.73753 0.76323 0.80652 0.82697 0.86967 0.88565 0.91532 0.92580 0.94895 0.98886 1.02483 1.03117 1.08462 1.09104 1.11245 1.12266 1.15283 1.19188 1.20668 1.28926 1.31258 1.45059 1.64071 5.88004 5.90131 5.92331 8.83871 22.26170 22.44103 22.51430 22.55149 22.61026 22.62264 22.64321 22.65763 22.75831 41.52395 217.74564 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 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0.13839 0.14198 0.15273 0.17370 0.18610 0.18929 0.19394 0.21556 0.22677 0.23656 0.24671 0.26127 0.27155 0.28057 0.31004 0.31625 0.32372 0.33225 0.34577 0.35148 0.35648 0.36680 0.37955 0.38999 0.40010 0.41172 0.42012 0.44069 0.45560 0.47309 0.47612 0.50012 0.52072 0.52272 0.53206 0.55884 0.59458 0.60612 0.60985 0.67325 0.68921 0.70504 0.72423 0.73753 0.76323 0.80652 0.82697 0.86967 0.88565 0.91532 0.92580 0.94895 0.98886 1.02483 1.03117 1.08462 1.09104 1.11245 1.12266 1.15283 1.19188 1.20668 1.28926 1.31258 1.45059 1.64071 5.88004 5.90131 5.92331 8.83871 22.26170 22.44103 22.51430 22.55149 22.61026 22.62264 22.64321 22.65763 22.75831 41.52395 217.74564 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00130 -0.00002 0.00004 0.00008 0.01763 0.02541 -0.00325 -0.00883 0.01206 0.00462 -0.00324 -0.00778 0.00470 0.00474 -0.00006 -0.00483 -0.00039 0.00182 -0.00325 -0.00452 -0.00123 -0.00017 -0.00029 0.00044 -0.00091 -0.00083 0.00079 0.00007 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0.40752 1.17422 0.81412 0.72247 0.71315 0.85236 0.95766 0.89182 0.07168 0.28631 0.15229 1.17439 0.81399 0.75482 0.37261 0.87260 0.89488 0.81476 -0.04156 -0.33299 0.11505 1.17451 0.81384 0.74379 0.72980 0.87796 0.81626 0.83239 0.11279 0.00410 0.20823 1.17440 0.81404 0.75361 0.55569 0.88159 0.92879 0.79911 0.09028 0.18929 0.18053 1.17475 0.81391 0.80092 0.34062 0.79346 0.81186 0.80911 0.09032 0.04747 0.09083 1.17439 0.81408 0.75486 0.51843 0.86603 0.94743 0.80154 0.04002 0.14552 0.16107 1.17441 0.81416 0.75598 0.52157 0.88034 0.92567 0.80083 0.08470 0.07012 0.20228 1.17442 0.81417 0.75617 0.53616 0.89613 0.90450 0.80199 0.16819 -0.03267 0.20863 1.17419 0.81430 0.72681 0.71265 0.93996 0.90375 0.89746 0.22641 0.18081 0.18140 0.50247 0.24561 0.50701 0.23868 0.51384 0.23479 0.51129 0.23058 0.51469 0.25000 0.51446 0.24764 0.50612 0.24002 0.50171 0.24740 0.50298 0.25241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.070031 -0.200499 -0.636086 0.561442 -0.313671 -0.367344 0.226746 -0.223359 -0.230051 -0.227695 -0.757733 0.251926 0.254301 0.251373 0.258129 0.235302 0.237900 0.253859 0.250887 0.244604 0.00000 -1.11106628e+00 3.71772373e-01 -4.84813329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8240 0.9450 -1.2323 3.2228 -75.2616 -75.1350 -71.9460 8.6480 1.3894 0.1434 -1.1474 -1.0208 2.1682 8.6480 1.3894 0.1434 -108.3616 -11.4733 -86.6024 -49.7898 34.2800 -49.8480 -14.7518 -8.0076 -36.5411 4.2453 -1635.2809 -912.4691 -423.1208 225.4773 -115.0824 157.4079 -76.7276 -105.3572 -89.0722 -470.9188 -322.3181 -227.5303 0.4460 -39.3512 40.7943 0 -882.9932576 8.075E-9 1.063E-5 -0.8530407,-0.7589643,1.612005,6.4296109,1.033009,0.1066189 C01 [X(C9H9Cl1O1)] -1.1110663 0.3717724 -0.4848133 @ 0.000001903 -0.000014068 0.000007666 0.000006412 0.000005504 -0.000015614 -0.000015435 -0.000001396 0.000004136 -0.000001589 -0.000002163 -0.000000296 0.000006678 0.000010879 0.000022519 -0.000002996 -0.000003980 -0.000003870 0.000027837 -0.000018776 -0.000011625 -0.000012704 -0.000014421 0.000000827 0.000007935 -0.000009329 -0.000002944 -0.000008138 0.000009740 0.000018712 -0.000014308 0.000009988 -0.000017252 0.000009288 -0.000007847 -0.000000921 0.000012044 -0.000005442 -0.000012067 0.000006433 -0.000001925 -0.000006558 -0.000005083 -0.000000638 0.000018628 -0.000000931 -0.000000069 -0.000000356 -0.000005671 -0.000001354 0.000013348 -0.000004295 0.000011504 -0.000009819 -0.000002771 0.000004496 0.000001164 -0.000004609 0.000029296 -0.000005677 159.5487 AuxInfo=1/0/N:11,9,10,6,8,3,7,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20ClO1CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s4;s4;s2s3;s5;s6;s8s9;s7;s3;s3;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000229355 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,9,10,6,8,3,7,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20ClO1CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s4;s4;s2s3;s5;s6;s8s9;s7;s3;s3;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29868.inp" -scrdir="/scratch/" chk=000229355-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 000229355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000049 0.087280 0.018916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.856979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.9918331643 136 312 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,9,10,6,8,3,7,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20ClO1CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s4;s4;s2s3;s5;s6;s8s9;s7;s3;s3;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.236975 0.000000 3.199204 2.437353 0.000000 2.823228 3.587397 1.519178 0.000000 1.837256 4.738262 2.592496 1.415659 0.000000 4.124079 4.025432 2.541606 1.422767 2.413057 0.000000 4.029258 1.258056 1.547462 2.569629 3.565061 3.294973 0.000000 2.777531 5.923927 3.893701 2.482860 1.408685 2.819589 4.782686 0.000000 4.633914 5.357776 3.853032 2.475551 2.797347 1.410515 4.575715 2.445303 0.000000 4.101963 6.180350 4.384390 2.865836 2.430630 2.445438 5.194277 1.412644 1.414136 0.000000 3.826083 2.437713 2.620929 3.092187 3.600977 3.886569 1.520564 4.663293 4.882820 5.214439 0.000000 2.647939 3.051419 1.106986 2.164138 2.716402 3.438188 2.153181 4.115667 4.625421 4.896640 2.940657 0.000000 4.110920 2.506073 1.103406 2.170008 3.394513 2.745945 2.145430 4.586304 4.117720 4.871884 3.515293 1.787962 0.000000 4.990467 3.627087 2.712877 2.168645 3.406559 1.096514 3.237391 3.916093 2.176464 3.439303 4.102785 3.756030 2.563008 0.000000 2.877130 6.825164 4.765776 3.464021 2.174069 3.913222 5.631132 1.093775 3.443315 2.186232 5.339201 4.802427 5.517373 5.009700 0.000000 5.728881 5.944809 4.716063 3.461502 3.892301 2.174641 5.325941 3.439103 1.094982 2.180399 5.685609 5.576457 4.825136 2.504309 4.352963 0.000000 4.950318 7.227363 5.479309 3.960750 3.423296 3.441750 6.254115 2.172995 2.185558 1.094932 6.186021 5.972474 5.945579 4.349587 2.515285 2.522017 0.000000 4.828570 2.576980 3.545493 4.145950 4.694027 4.810487 2.161762 5.707475 5.798350 6.194610 1.100673 3.847937 4.302716 4.877459 6.356876 6.509652 7.128456 0.000000 3.873321 3.102174 2.959968 2.878523 3.271721 3.414722 2.163069 4.065545 4.173709 4.458207 1.106610 3.470619 3.868208 3.752842 4.758777 4.928604 5.352513 1.798001 0.000000 3.095627 3.214197 2.819709 3.255654 3.384185 4.335830 2.174690 4.499785 5.255828 5.326340 1.105398 2.729619 3.840529 4.747753 4.997005 6.179760 6.283637 1.810817 1.773363 0.000000 C9H9ClO 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 0 159.5487 AuxInfo=1/0/N:11,9,10,6,8,3,7,4,5,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:20ClO1CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s4;s4;s2s3;s5;s6;s8s9;s7;s3;s3;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.2315840 0.7540176 0.5306899 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= 3916 NPrTT= 19563 LenC2= 3694 LenP2D= 12874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.22D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.755213425005 -882.194960371757 0.560253053248 -882.707256011098 -0.512295639341 -882.982804805401 -0.275548794303 -882.984892338270 -0.002087532869 -882.992443200027 -0.007550861757 -882.993011134857 -0.000567934830 -882.993111166962 -0.000100032105 -882.993134885691 -0.000023718729 -882.993137591615 -0.000002705924 -882.993138800656 -0.000001209041 -882.993215732508 -0.000076931851 -882.993215915275 -0.000000182768 -882.993215842937 0.000000072338 -882.993215932779 -0.000000089843 -882.993215937717 -0.000000004937 -882.993215937842 -0.000000000126 -882.993215937876 -0.000000000033 -882.993215937874 0.000000000002 -882.993215938 19 8.795366663626e+02 -3.371398211325e+03 9.618764958605e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.31D+02 7.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 4.93D+01 1.41D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 2.07D-01 5.81D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 7.58D-05 9.45D-04. 42 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.03D-08 1.11D-05. 4 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 1.58D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 6.99D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 288 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.216 -2.820 118.504 13.630 2.160 65.650 232.442 6.027 241.214 42.421 5.093 103.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660S Fri Jan 5 15:58:12 2018 -100.71477 -18.76222 -9.99964 -9.97882 -9.94543 -9.93156 -9.92848 -9.92680 -9.92554 -9.91925 -9.90084 -9.19377 -7.01926 -7.00594 -7.00563 -0.95805 -0.82285 -0.77092 -0.73373 -0.68627 -0.67723 -0.64254 -0.56795 -0.54995 -0.48921 -0.46970 -0.44601 -0.42691 -0.41444 -0.40423 -0.39774 -0.39414 -0.37189 -0.35833 -0.34870 -0.33998 -0.33206 -0.32569 -0.30999 -0.30044 -0.27925 -0.24740 -0.23404 -0.20336 -0.07314 -0.06164 -0.05220 -0.02781 0.07018 0.09114 0.10233 0.11422 0.12023 0.12448 0.12868 0.13839 0.14198 0.15272 0.17369 0.18609 0.18928 0.19396 0.21556 0.22677 0.23656 0.24671 0.26127 0.27155 0.28056 0.31007 0.31625 0.32372 0.33228 0.34575 0.35148 0.35648 0.36682 0.37955 0.38998 0.40012 0.41173 0.42014 0.44067 0.45562 0.47309 0.47611 0.50011 0.52074 0.52272 0.53206 0.55885 0.59461 0.60613 0.60993 0.67326 0.68921 0.70505 0.72426 0.73757 0.76323 0.80652 0.82697 0.86967 0.88566 0.91531 0.92581 0.94896 0.98887 1.02485 1.03120 1.08461 1.09105 1.11245 1.12265 1.15284 1.19188 1.20668 1.28927 1.31256 1.45059 1.64071 5.88005 5.90133 5.92333 8.83873 22.26170 22.44103 22.51430 22.55150 22.61025 22.62264 22.64322 22.65763 22.75832 41.52395 217.74565 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 Cl O C C C C C C C C C H H H H H H H H H -0.070140 -0.200488 -0.635936 0.561335 -0.313418 -0.367350 0.226740 -0.223410 -0.230016 -0.227768 -0.757886 0.251881 0.254273 0.251377 0.258145 0.235284 0.237927 0.253892 0.250923 0.244635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.070140 -0.200488 -0.129782 0.561335 -0.313418 -0.115973 0.226740 0.034735 0.005269 0.010159 -0.008436 0.00000 1.20889032e+00 -1.39955256e-01 3.55827605e-01 1.27215978e+02 -2.82006035e+00 1.18503657e+02 1.36304460e+01 2.15976419e+00 6.56504423e+01 -13.0329 -7.8025 0.0021 0.0027 0.0034 4.7975 25.0297 48.0684 85.0725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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