Gaussian 09 GINC-KIMIK2027 CBGUSER 000225839 EM64L-G09RevD.01 9-Dec-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 171.55939999999998 0 1 AuxInfo=1/0/N:7,5,11,12,4,9,10,6,8,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s1s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23439.inp" -scrdir="/scratch/" chk=000225839.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 000225839 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 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 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 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 8 3 22 4 6 13 5 14 15 7 16 17 8 9 18 19 20 10 11 21 12 23 12 24 25 1.7296 1.4469 0.9767 1.5353 1.5151 1.1144 1.5316 1.1075 1.1103 1.5264 1.1092 1.1085 1.399 1.4041 1.0961 1.0961 1.096 1.3978 1.396 1.0938 1.3969 1.0898 1.4001 1.0893 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 8 5 5 5 18 18 19 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 8 9 9 18 19 20 19 20 20 6 10 10 11 21 21 12 23 23 12 24 24 11 25 25 110.4372 103.3288 109.4647 107.1022 112.7645 111.7458 111.9084 112.0216 109.8932 108.2341 110.6639 110.7324 105.0386 111.4403 109.8292 110.1565 109.7783 109.8191 105.6559 122.3549 119.6705 117.9721 111.6589 111.704 111.0847 107.3708 107.3887 107.4012 119.9851 117.8585 122.1563 120.7159 118.6849 120.5992 118.8932 120.4223 120.6845 120.2018 119.8848 119.9131 120.0592 119.8421 120.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 22 22 22 2 2 2 6 6 6 13 13 13 2 2 4 4 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 9 9 3 3 8 8 1 1 6 6 6 6 21 21 8 8 23 23 9 9 24 24 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 6 13 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 1 10 1 10 11 21 11 21 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 178.2252 -61.4106 60.1092 -168.2383 68.3142 -45.8741 73.6754 -49.7721 -163.9603 -53.4116 -176.8591 68.9526 148.5389 -32.0604 -97.0375 82.3632 29.9632 -150.636 175.3801 -62.7453 53.2277 -61.607 60.2675 176.2406 54.45 176.3246 -67.7024 59.609 -60.6434 179.4596 -62.2951 177.4525 57.5556 -178.0441 61.7035 -58.1935 -0.0693 179.8028 -179.4798 0.3923 -179.89 0.1119 -0.4632 179.5387 179.7755 -0.1748 -0.0993 179.9505 0.2481 -179.9327 -179.7539 0.0653 -0.1305 179.9777 179.8197 -0.0722 0.0565 179.9481 -179.7627 0.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4962 LenP2D= 16806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.18D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00359 0.00397 0.00616 0.01062 0.01447 0.02021 0.02088 0.02094 0.02113 0.02119 0.02121 0.02124 0.02496 0.03384 0.03598 0.04766 0.04840 0.05512 0.05548 0.05685 0.05709 0.08059 0.08184 0.08531 0.12083 0.12463 0.15333 0.15347 0.16000 0.16000 0.16001 0.16003 0.16014 0.16087 0.16902 0.18366 0.20277 0.21818 0.22121 0.22458 0.23470 0.24795 0.26577 0.26853 0.29198 0.29588 0.30487 0.31911 0.32384 0.32586 0.32728 0.32825 0.33169 0.34115 0.34155 0.34226 0.34375 0.34844 0.34890 0.34926 0.40201 0.41647 0.42888 0.45192 0.46025 0.46673 0.49718 0.51874 RFO step: Lambda=-9.77973608D-08. 1 2 3 0.00113723 0.00000104 0.00000000 0.00000094 0.00000006 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.47621 2.80001 1.87399 2.91480 2.88930 2.09546 2.91832 2.09388 2.09222 2.91791 2.09297 2.09426 2.67038 2.68772 2.09066 2.09068 2.08860 2.66363 2.66360 2.07015 2.66857 2.06688 2.67396 2.06963 2.06954 1.89688 1.83053 1.92571 1.91841 1.97520 1.90571 1.90687 1.99196 1.89391 1.87014 1.92031 1.91678 1.86600 1.95333 1.91743 1.91211 1.91120 1.91207 1.85512 2.16935 2.07613 2.03770 1.93772 1.93886 1.94250 1.87845 1.88168 1.88197 2.09984 2.03808 2.14527 2.12286 2.05139 2.10884 2.07604 2.09589 2.11125 2.09306 2.09440 2.09572 2.09143 2.08606 2.10569 3.13778 -1.01286 1.09122 -3.03587 1.09928 -0.90984 1.14731 -1.00073 -3.00985 -0.98064 -3.12868 1.14538 2.37942 -0.75928 -1.85887 1.28562 0.26844 -2.87026 3.13248 -1.02369 1.00807 -1.01707 1.10995 -3.14148 1.03234 -3.12383 -1.09207 1.04967 -1.04002 -3.13734 -1.08091 3.11259 1.01527 -3.10909 1.08441 -1.01291 -0.00146 -3.14122 3.13730 -0.00246 -3.13902 0.01759 0.00525 -3.12132 -3.14143 -0.00049 -0.00161 3.13933 -0.00397 3.14122 3.12212 -0.01587 0.00303 -3.14135 -3.13791 0.00090 -0.00032 -3.13910 3.13767 -0.00111 -0.00008 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -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 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00007 -0.00002 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 0.00000 0.00007 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00008 -0.00009 0.00001 -0.00003 0.00010 -0.00003 0.00004 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00009 0.00006 -0.00001 -0.00006 0.00000 0.00003 -0.00003 0.00005 -0.00004 -0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00008 -0.00008 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00008 -0.00005 -0.00005 0.00001 0.00005 0.00090 0.00082 0.00090 0.00089 0.00082 0.00090 0.00080 0.00072 0.00080 0.00001 0.00013 -0.00004 0.00008 0.00001 0.00013 -0.00027 -0.00024 -0.00031 -0.00019 -0.00016 -0.00023 -0.00030 -0.00027 -0.00034 0.00031 0.00026 0.00029 0.00028 0.00023 0.00026 0.00029 0.00024 0.00027 0.00005 0.00026 -0.00006 0.00014 -0.00013 -0.00028 -0.00002 -0.00017 0.00007 0.00003 -0.00013 -0.00017 -0.00011 -0.00010 0.00005 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00012 0.00012 0.00012 0.00012 -0.00027 0.00003 -0.00005 0.00002 -0.00014 0.00007 -0.00001 0.00004 0.00001 -0.00021 0.00008 0.00000 0.00002 0.00003 0.00002 0.00002 0.00006 0.00003 -0.00005 -0.00001 -0.00009 0.00003 0.00007 0.00002 -0.00001 0.00013 0.00018 -0.00025 0.00010 -0.00005 0.00024 -0.00019 -0.00010 0.00030 -0.00011 -0.00027 0.00023 -0.00005 0.00019 -0.00010 -0.00015 -0.00002 0.00016 -0.00011 0.00017 -0.00024 0.00007 0.00016 0.00005 -0.00001 -0.00005 -0.00007 -0.00008 0.00003 0.00001 -0.00004 -0.00010 0.00021 -0.00011 0.00001 -0.00005 0.00004 0.00007 -0.00002 -0.00004 -0.00001 0.00011 -0.00010 0.00130 0.00122 0.00088 0.00008 0.00027 0.00023 0.00030 0.00049 0.00045 0.00041 0.00060 0.00056 -0.00008 -0.00005 -0.00006 -0.00002 0.00008 0.00011 0.00076 0.00080 0.00053 0.00088 0.00092 0.00065 0.00080 0.00084 0.00057 0.00090 0.00083 0.00091 0.00091 0.00084 0.00092 0.00095 0.00088 0.00096 0.00005 -0.00002 0.00001 -0.00006 -0.00016 -0.00014 -0.00013 -0.00011 0.00003 -0.00010 0.00009 -0.00004 0.00026 0.00001 0.00025 0.00000 0.00005 -0.00029 0.00018 -0.00016 -0.00022 0.00012 0.00003 0.00037 -0.00033 0.00003 -0.00012 0.00000 -0.00012 0.00009 0.00002 0.00004 0.00001 -0.00025 0.00008 0.00000 0.00003 0.00009 0.00003 0.00003 0.00006 0.00010 -0.00003 -0.00003 -0.00005 0.00001 0.00008 0.00003 0.00000 0.00020 0.00008 -0.00024 0.00007 0.00005 0.00020 -0.00015 -0.00007 0.00033 -0.00009 -0.00024 0.00020 -0.00014 0.00024 -0.00010 -0.00021 -0.00001 0.00020 -0.00014 0.00022 -0.00028 0.00006 0.00020 0.00009 -0.00003 -0.00006 -0.00010 -0.00012 0.00001 0.00002 -0.00003 -0.00010 0.00029 -0.00019 0.00001 -0.00003 0.00002 0.00010 -0.00001 -0.00008 -0.00003 0.00019 -0.00015 0.00125 0.00123 0.00093 0.00098 0.00109 0.00113 0.00119 0.00131 0.00135 0.00120 0.00132 0.00136 -0.00007 0.00008 -0.00010 0.00005 0.00009 0.00024 0.00049 0.00056 0.00022 0.00069 0.00077 0.00042 0.00050 0.00057 0.00023 0.00121 0.00109 0.00120 0.00118 0.00107 0.00118 0.00124 0.00113 0.00124 0.00010 0.00024 -0.00005 0.00009 -0.00029 -0.00042 -0.00015 -0.00028 0.00010 -0.00007 -0.00003 -0.00020 0.00016 -0.00009 0.00030 0.00005 0.00004 -0.00030 0.00021 -0.00013 -0.00010 0.00024 0.00015 0.00049 3.47589 2.80004 1.87387 2.91480 2.88918 2.09555 2.91835 2.09392 2.09223 2.91765 2.09305 2.09426 2.67041 2.68781 2.09068 2.09072 2.08866 2.66372 2.66357 2.07012 2.66852 2.06689 2.67404 2.06966 2.06954 1.89708 1.83061 1.92547 1.91848 1.97525 1.90592 1.90672 1.99190 1.89424 1.87005 1.92007 1.91698 1.86586 1.95357 1.91732 1.91190 1.91119 1.91227 1.85499 2.16957 2.07585 2.03776 1.93792 1.93894 1.94247 1.87839 1.88158 1.88185 2.09984 2.03810 2.14524 2.12276 2.05167 2.10865 2.07605 2.09586 2.11127 2.09315 2.09438 2.09564 2.09140 2.08625 2.10554 3.13903 -1.01163 1.09215 -3.03489 1.10037 -0.90871 1.14851 -0.99942 -3.00850 -0.97944 -3.12736 1.14674 2.37935 -0.75920 -1.85896 1.28567 0.26853 -2.87002 3.13297 -1.02313 1.00829 -1.01637 1.11071 -3.14105 1.03284 -3.12326 -1.09184 1.05087 -1.03893 -3.13614 -1.07973 3.11366 1.01645 -3.10784 1.08554 -1.01167 -0.00136 -3.14098 3.13725 -0.00237 -3.13931 0.01717 0.00510 -3.12160 -3.14133 -0.00056 -0.00165 3.13913 -0.00382 3.14113 3.12241 -0.01582 0.00306 3.14154 -3.13770 0.00078 -0.00042 -3.13886 3.13782 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.004204 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.763536e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 8 3 22 4 6 13 5 14 15 7 16 17 8 9 18 19 20 10 11 21 12 23 12 24 25 1.8395 1.4817 0.9917 1.5424 1.529 1.1089 1.5443 1.108 1.1072 1.5441 1.1076 1.1082 1.4131 1.4223 1.1063 1.1063 1.1052 1.4095 1.4095 1.0955 1.4121 1.0937 1.415 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 2 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 8 5 5 5 18 18 19 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 8 9 9 18 19 20 19 20 20 6 10 10 11 21 21 12 23 23 12 24 24 11 25 25 108.6831 104.8817 110.3349 109.917 113.1707 109.1893 109.2556 114.1311 108.5129 107.1511 110.0259 109.8232 106.9137 111.9175 109.8604 109.5556 109.5039 109.5535 106.2907 124.2946 118.9536 116.7517 111.023 111.0883 111.2968 107.6274 107.8121 107.8288 120.3117 116.7734 122.9148 121.631 117.5358 120.8276 118.9481 120.0859 120.9659 119.9234 120.0002 120.0761 119.8302 119.5224 120.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 22 22 22 2 2 2 6 6 6 13 13 13 2 2 4 4 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 9 9 3 3 8 8 1 1 6 6 6 6 21 21 8 8 23 23 9 9 24 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 6 13 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 1 10 1 10 11 21 11 21 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 179.7814 -58.0324 62.5221 -173.9423 62.9841 -52.1301 65.7362 -57.3374 -172.4516 -56.1866 -179.2602 65.6256 136.3306 -43.5036 -106.5052 73.6606 15.3805 -164.4537 179.478 -58.6532 57.7582 -58.2736 63.5952 -179.9933 59.1487 -178.9825 -62.571 60.1415 -59.5887 -179.7562 -61.9317 178.3382 58.1707 -178.1376 62.1323 -58.0352 -0.0836 -179.9786 179.754 -0.141 -179.8524 1.0079 0.301 -178.8387 -179.9908 -0.0281 -0.0924 179.8703 -0.2276 179.9789 178.884 -0.9095 0.1735 180.0141 -179.7888 0.0518 -0.0182 -179.857 179.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.55939999999998 AuxInfo=1/0/N:7,5,11,12,4,9,10,6,8,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s1s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.394732 0.000000 3.081937 1.446904 0.000000 3.812825 2.339847 1.535286 0.000000 3.367340 3.725770 2.542888 1.531600 0.000000 2.714248 2.418703 1.515116 2.540246 3.181235 0.000000 4.783861 4.848269 3.896002 2.526817 1.526401 4.575491 0.000000 1.729595 3.680785 2.553688 3.460936 3.525466 1.398962 4.963043 0.000000 4.004440 2.788745 2.524563 3.301130 4.175623 1.404146 5.368441 2.402382 0.000000 2.684175 4.812644 3.846074 4.679388 4.684586 2.447948 6.006271 1.397797 2.802102 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0.14953 -0.00238 -0.04538 0.03106 -0.00431 -0.04429 0.03342 0.04501 -0.02326 -0.00401 0.00085 0.00255 -0.00105 -0.00305 -0.17741 0.02413 -0.01597 0.05394 0.25256 0.71573 -0.67383 0.19581 0.22569 0.16804 0.09386 -0.28368 0.20527 -0.35774 -0.29210 -0.44013 -0.20117 -0.67585 0.38495 -0.23326 0.54265 0.33619 -0.44503 -0.32367 0.06771 0.02241 0.04428 0.56387 -0.36476 0.37765 0.14396 -0.01264 -0.94009 1.74571 -2.23345 0.34292 -0.05298 0.42826 -0.18464 0.68684 0.50507 -0.24754 -0.33967 -0.19194 0.51578 0.31691 -0.22000 0.24595 -0.99448 0.13814 0.08943 -3.05663 -0.16082 2.08249 -0.43082 -0.43323 0.66835 0.76948 0.32790 -0.11099 0.27034 0.01283 0.38826 -0.08222 -0.68124 0.61127 -0.40585 -0.52149 0.29374 0.05035 0.24467 -1.26357 0.16425 -0.36278 -0.08812 -1.55310 1.12173 0.27308 1.78665 -2.09205 1.87502 0.67606 1.01198 0.02840 -1.70578 -2.03209 -0.14405 0.01659 -0.07605 -0.03669 -0.15632 -0.09131 -0.08630 0.07156 -0.06095 -0.03995 0.02757 -0.04332 -0.02287 0.05722 -0.02579 0.00460 -0.03496 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97442 1.00958 1.08624 0.92689 1.80040 1.79276 1.79597 0.22704 0.22791 0.22756 0.89830 0.79861 0.84083 0.88360 0.74838 0.80251 1.13231 0.85948 0.94193 0.91679 1.19950 1.26133 0.99711 0.40497 0.45947 0.27024 1.17441 0.81398 0.73998 0.61394 0.90175 0.94805 0.71240 0.09406 0.22170 0.01436 1.17430 0.81416 0.72877 0.61067 0.87645 0.90156 0.88605 0.13174 0.16255 0.09273 1.17427 0.81430 0.72370 0.60006 0.88984 0.90936 0.86785 0.10909 0.16234 0.09948 1.17435 0.81386 0.75615 0.34485 0.88383 0.85218 0.87338 -0.06312 -0.05443 -0.10667 1.17422 0.81433 0.72585 0.68052 0.88865 0.91009 0.92125 0.16147 0.20790 0.22588 1.17435 0.81381 0.74373 0.70330 0.91195 0.81601 0.87431 0.13926 0.12469 0.10837 1.17436 0.81401 0.75263 0.53755 0.89368 0.83364 0.89979 0.10713 0.12763 0.23825 1.17435 0.81404 0.75347 0.50385 0.87705 0.85150 0.90231 0.06357 0.11712 0.17893 1.17437 0.81413 0.75435 0.51304 0.88868 0.85556 0.88108 0.05984 0.20185 0.09275 1.17439 0.81414 0.75623 0.52209 0.90339 0.84221 0.87447 0.16585 0.12565 0.04681 0.51295 0.25861 0.51244 0.26884 0.50950 0.26781 0.51461 0.26706 0.51360 0.28532 0.51493 0.27101 0.51469 0.27234 0.51513 0.26492 0.51166 0.20375 0.49590 0.16523 0.51444 0.23021 0.51834 0.24745 0.51796 0.24538 -1.5731 0.3531 -0.0630 1.6135 -75.5761 -77.3859 -79.8425 -2.8902 2.3101 0.9242 2.0254 0.2156 -2.2410 -2.8902 2.3101 0.9242 -43.8539 9.8760 -45.0476 -11.0769 14.8396 -0.7345 -25.3098 0.9128 -26.7458 0.0678 -1891.7525 -570.9372 -861.4974 -8.4047 -90.1058 30.5832 84.8742 -24.6289 99.5477 -406.4649 -478.4489 -224.4776 15.5423 -5.5570 14.7761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:7,5,11,12,4,9,10,6,8,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s1s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452480 0.000000 3.219449 1.481703 0.000000 4.110316 2.397605 1.542448 0.000000 3.832560 3.817779 2.590695 1.544309 0.000000 2.829252 2.471369 1.528953 2.563731 3.168085 0.000000 5.301871 4.949743 3.954202 2.559154 1.544090 4.573784 0.000000 1.839534 3.702123 2.601789 3.593247 3.685513 1.413107 5.150420 0.000000 4.130304 2.904607 2.542837 3.247129 4.014929 1.422278 5.175350 2.414352 0.000000 2.776085 4.852647 3.902527 4.801679 4.795445 2.479581 6.141355 1.409530 2.820573 0.000000 4.636898 4.260849 3.854992 4.537276 5.048592 2.472319 6.155498 2.798257 1.409518 2.446282 0.000000 4.101132 5.074001 4.389433 5.184019 5.380410 2.861333 6.586777 2.430591 2.445160 1.412146 1.414998 0.000000 2.646774 2.131772 1.108869 2.175570 2.807698 2.164606 4.240123 2.709752 3.439140 4.111207 4.624599 4.893391 0.000000 4.869308 2.638646 2.166153 1.108034 2.187368 2.777586 2.796057 3.973253 2.943370 4.978405 4.182649 5.058567 3.082718 0.000000 4.801802 2.523888 2.147585 1.107153 2.184106 3.485229 2.799511 4.523486 4.167660 5.803351 5.520570 6.218670 2.507909 1.779700 0.000000 3.466084 4.187086 2.837156 2.184882 1.107551 2.834060 2.180098 3.093121 3.591432 3.988486 4.382159 4.552020 3.140422 2.548417 3.100202 0.000000 3.389205 4.113759 2.825764 2.181466 1.108234 3.534156 2.181247 3.783616 4.646738 4.988431 5.672832 5.817771 2.588270 3.100697 2.533906 1.772982 0.000000 5.922935 5.115100 4.272563 2.825468 2.198598 4.725853 1.106327 5.441360 5.021138 6.294515 5.922572 6.504892 4.800827 2.608267 3.166647 2.545860 3.107676 0.000000 5.880266 5.054366 4.265282 2.822102 2.199435 5.180112 1.106342 5.866099 5.828618 6.977680 6.939615 7.453504 4.457571 3.152215 2.608629 3.107241 2.549246 1.785848 0.000000 5.532265 5.912303 4.782299 3.524759 2.201234 5.246401 1.105241 5.577492 5.909284 6.462796 6.748101 6.998858 4.934160 3.814728 3.814021 2.525264 2.525511 1.787062 1.787264 0.000000 4.987640 2.594652 2.694004 3.149497 4.208833 2.159522 5.180965 3.400736 1.095474 3.915820 2.183887 3.443950 3.742955 2.584573 3.902910 4.003942 4.953368 4.895297 5.703133 6.048569 0.000000 4.411823 0.991673 2.029836 3.275020 4.580976 2.635131 5.827105 3.672222 3.049349 4.726298 4.248185 4.959632 2.409450 3.546815 3.449927 4.833162 4.762553 6.027368 5.970437 6.739039 2.893469 0.000000 2.872057 5.795026 4.775446 5.664073 5.461902 3.460876 6.791267 2.174564 3.914180 1.093747 3.444512 2.186287 4.796906 5.936853 6.643827 4.613103 5.503982 7.029314 7.650073 6.970367 5.009307 5.618742 0.000000 5.732055 4.909827 4.717567 5.273943 5.864007 3.459715 6.824335 3.893439 2.174837 3.439497 1.095200 2.180585 5.577799 4.731386 6.213289 5.218081 6.588807 6.438252 7.599864 7.445055 2.518560 4.903515 4.353386 0.000000 4.947816 6.132758 5.484566 6.243885 6.365077 3.956466 7.504675 3.423218 3.441665 2.172017 2.186651 1.095155 5.969459 6.065323 7.291646 5.468280 6.806717 7.369685 8.419345 7.843617 4.356889 5.974901 2.514609 2.522118 0.000000 0.9030192 0.5784781 0.4895801 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= 151 151 151 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4945 LenP2D= 16685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.71D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.135516825444 -923.197669109788 -0.062152284345 -923.402579927190 -0.204910817401 -923.409465878796 -0.006885951606 -923.425026778900 -0.015560900104 -923.425552011503 -0.000525232603 -923.425579480692 -0.000027469190 -923.425582871025 -0.000003390333 -923.425823137838 -0.000240266812 -923.425823139385 -0.000000001548 -923.425823291679 -0.000000152294 -923.425823441389 -0.000000149709 -923.425823445515 -0.000000004126 -923.425823445848 -0.000000000334 -923.425823445884 -0.000000000035 -923.425823445878 0.000000000006 -923.425823446 16 9.203187965112e+02 -3.759480985771e+03 1.121967473168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.18915952e-01 1.38908057e-01 -2.47988313e-02 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 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 0.015135918 -0.035273259 0.028467351 0.010162113 0.005778446 -0.020960089 0.004691489 -0.001348551 -0.005624285 0.003916975 -0.003342118 0.002285188 -0.000912851 0.000699277 0.003395739 0.006526645 -0.005147506 0.001557492 0.002327556 0.001208516 0.004778178 -0.013784089 0.019465943 -0.013713219 0.003561723 0.004717321 -0.008494352 -0.005287458 -0.000699509 0.005536254 -0.004091756 0.007792578 -0.005826854 -0.009422485 0.004576238 0.002462373 -0.000026380 0.005641822 0.007841918 -0.003303463 -0.000254603 0.000680118 -0.001995728 -0.003047329 0.002178912 0.001420303 0.000109949 -0.000418076 0.000700492 0.000659377 -0.001093745 -0.001151321 0.006440076 -0.001991978 0.004848029 -0.002912240 -0.003691663 0.001540956 -0.000047981 0.006353819 0.001021490 -0.000983558 -0.000477486 -0.009656183 -0.006834802 -0.004977674 -0.000903579 -0.001476235 0.002565845 -0.001738141 0.003010750 -0.002275451 -0.003580257 0.001267399 0.001441685 0.035273259 0.007902642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.436121333033 -923.436162482065 -0.000041149032 -923.436408196404 -0.000245714339 -923.436407897211 0.000000299193 -923.436408546479 -0.000000649268 -923.436408665196 -0.000000118717 -923.436408687044 -0.000000021849 -923.436408687592 -0.000000000548 -923.436408687657 -0.000000000066 -923.436408687671 -0.000000000013 -923.436408687664 0.000000000007 -923.436408688 11 9.196977002993e+02 -3.725167062027e+03 1.105168169092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706971 -18.761539 -9.972933 -9.957679 -9.931281 -9.925189 -9.922995 -9.919022 -9.918478 -9.890591 -9.888592 -9.878687 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0.959905 0.970832 1.008292 1.030630 1.040833 1.057802 1.086284 1.096431 1.111462 1.130223 1.161542 1.165625 1.177452 1.220584 1.236298 1.294122 1.317938 1.392503 1.466240 1.713425 5.887755 5.909943 5.927411 8.838647 22.283971 22.508935 22.531546 22.562032 22.609357 22.650248 22.653223 22.669974 22.678871 22.768851 41.517675 217.743943 137.016868 29.118264 15.955672 15.959474 15.954268 15.954720 15.956092 15.955535 15.954735 15.957036 15.958800 15.957725 21.398183 20.479493 20.497328 20.497364 2.507710 1.892341 2.300092 1.517700 1.526510 1.969116 1.553291 1.490185 1.532978 1.564167 1.310340 1.285479 1.440117 1.413054 1.370501 1.258514 1.210822 1.482220 1.206162 1.080435 1.195301 1.384302 1.492394 1.352334 1.567415 1.646710 1.297211 1.532198 1.703007 2.090841 1.410136 1.667908 2.025803 1.454609 1.526946 2.675649 1.541117 1.669575 1.035955 1.356542 1.346066 1.252915 1.158054 1.297792 1.061246 1.362042 1.363538 1.383975 1.313595 1.060736 1.258780 1.194558 1.416532 1.065213 1.184733 1.448308 1.534264 1.383299 1.376184 1.324001 1.173404 1.470917 1.450283 1.481947 1.495438 1.366858 1.980885 1.869359 1.471517 1.606664 1.647368 1.881763 1.808417 1.956606 1.789099 1.545518 2.100982 2.213487 2.413633 2.213019 2.153626 1.920722 2.085760 2.688825 1.819125 2.175277 1.960943 3.313827 2.086923 2.206598 3.048943 2.647471 2.863323 2.490815 2.682196 2.850300 2.797527 2.864929 3.066676 2.897742 3.003061 2.929418 2.976351 2.974214 2.888931 3.041950 3.051146 2.755602 2.603863 2.897063 2.695350 2.738627 2.667600 2.800217 2.621042 2.927481 2.611818 2.958584 3.061269 2.854406 3.086833 4.769854 16.516854 16.579259 16.513492 34.875703 57.408187 57.413674 57.409797 57.404971 57.407644 57.388215 57.389297 57.380553 57.394675 57.384007 105.848575 561.962472 9.196977002993D+02 PT759.200S Sat Dec 9 09:50:29 2017 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 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 -0.008852 -0.443117 -0.234627 -0.378961 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70697 -18.76154 -9.97293 -9.95768 -9.93128 -9.92519 -9.92299 -9.91902 -9.91848 -9.89059 -9.88859 -9.87869 -9.18596 -7.01150 -6.99814 -6.99777 -0.92852 -0.81401 -0.76317 -0.72556 -0.69488 -0.67429 -0.64295 -0.57988 -0.55654 -0.53960 -0.51274 -0.47214 -0.45335 -0.43239 -0.41247 -0.40687 -0.38945 -0.38788 -0.37950 -0.35612 -0.34215 -0.33698 -0.32486 -0.31386 -0.30732 -0.29362 -0.28863 -0.28081 -0.27701 -0.27020 -0.24318 -0.22734 -0.21860 -0.05688 -0.05050 -0.02249 0.04566 0.07867 0.09713 0.10444 0.10959 0.11712 0.12631 0.12969 0.13532 0.14357 0.15625 0.16798 0.17090 0.18252 0.18461 0.19604 0.20567 0.21984 0.22308 0.23024 0.24125 0.25453 0.26254 0.26969 0.27788 0.28890 0.30036 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-0.21828 -0.55459 0.52420 0.14234 0.55491 0.18606 -0.55589 -0.15521 -0.10717 -0.07373 -0.33409 0.55421 -0.23649 0.04339 0.13102 -0.20395 -0.92291 2.18287 1.55862 -0.52866 0.19674 -0.27844 -0.11928 0.45641 0.63810 -0.25338 -0.42788 -0.52016 0.24258 0.32082 -0.50366 0.48621 -0.71758 0.19026 0.46479 3.13878 1.64998 -0.56828 0.53522 -0.32593 0.76724 0.72492 -0.05286 0.38902 0.25069 0.29610 0.52074 -0.18957 0.48838 0.59434 0.29537 -0.61348 0.46688 0.06715 0.62504 -1.04772 0.45265 0.16012 -0.39685 -1.30328 -0.81377 -0.70568 2.64118 0.48204 2.09960 -0.20497 1.04736 0.73807 1.31885 2.18307 -0.20503 0.00391 0.05929 -0.03509 -0.13859 -0.09376 -0.09511 -0.05039 -0.06002 -0.02652 -0.04154 -0.02100 -0.03588 0.06772 -0.02965 0.00491 -0.03088 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97471 1.01007 1.08688 0.93220 1.80141 1.78907 1.79703 0.22750 0.22862 0.22799 0.90486 0.74628 0.84788 0.94051 0.72211 0.86588 1.13238 0.85943 0.94612 0.92809 1.17361 1.26528 0.99027 0.38802 0.46540 0.29440 1.17444 0.81398 0.73787 0.62379 0.88996 0.94923 0.70673 0.10065 0.22479 0.01813 1.17431 0.81418 0.72845 0.61360 0.87367 0.90475 0.88063 0.12757 0.16510 0.08892 1.17429 0.81431 0.72340 0.60982 0.88877 0.90707 0.86058 0.11736 0.15997 0.10211 1.17439 0.81391 0.75513 0.37728 0.87863 0.86185 0.84809 -0.06914 -0.11860 -0.05696 1.17426 0.81437 0.72494 0.68668 0.88207 0.90104 0.91651 0.16283 0.20110 0.22512 1.17451 0.81382 0.74118 0.75516 0.90628 0.76981 0.85000 0.13083 0.09278 0.12369 1.17439 0.81401 0.75369 0.54960 0.88904 0.84952 0.87082 0.12399 0.10908 0.22904 1.17438 0.81408 0.75456 0.51696 0.87193 0.86805 0.87557 0.07625 0.08641 0.19063 1.17440 0.81415 0.75440 0.52629 0.87760 0.87802 0.85298 0.05430 0.18585 0.11847 1.17442 0.81416 0.75639 0.53553 0.89724 0.85735 0.84715 0.16279 0.09395 0.08831 0.51390 0.26321 0.51249 0.27777 0.51114 0.26698 0.51427 0.27016 0.51345 0.28546 0.51084 0.27869 0.51070 0.27919 0.51118 0.27099 0.51146 0.21322 0.48898 0.17120 0.51152 0.23181 0.51506 0.25243 0.51475 0.24957 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 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 -0.070833 -0.442998 -0.239564 -0.371176 -0.357698 0.535408 -0.688906 -0.358048 -0.363189 -0.228817 -0.236465 -0.227311 0.222888 0.209744 0.221886 0.215572 0.201088 0.210470 0.210108 0.217832 0.275327 0.339820 0.256665 0.232514 0.235682 0.00000 -6.29455019e-01 3.85504651e-01 7.05668816e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5999 0.9799 0.0179 1.8762 -74.7453 -77.6702 -81.4564 -2.9728 2.4017 0.7252 3.2120 0.2871 -3.4991 -2.9728 2.4017 0.7252 -35.8905 31.3655 -37.6966 -9.7106 19.8218 3.3583 -21.5573 7.5232 -26.8030 -1.7826 -1899.6476 -743.5255 -812.8328 -48.4125 -63.3014 -19.2862 82.9484 13.8595 101.8193 -438.4335 -472.2033 -243.5823 17.8980 6.6961 9.8732 0 -923.4364087 3.127E-9 3.336E-5 2.3880275,0.2134592,-2.6014868,-2.2102122,1.7856064,0.5391922 C01 [X(C10H13Cl1O1)] -0.629455 0.3855047 0.0070567 @ -0.000028164 0.000066985 -0.000034966 -0.000049869 -0.000044737 -0.000013386 0.000046277 0.000035719 0.000004268 -0.000031802 -0.000031374 0.000002327 0.000104773 0.000054489 0.000011366 0.000000892 -0.000064847 0.000031347 -0.000095199 -0.000037604 -0.000030558 0.000035866 -0.000079804 0.000050738 0.000038318 0.000010651 -0.000051819 -0.000024945 0.000054648 -0.000025268 0.000030133 -0.000021573 -0.000039864 -0.000011779 -0.000027276 0.000067570 -0.000022297 -0.000022482 0.000020625 0.000027219 0.000021499 0.000020069 -0.000008836 -0.000004011 -0.000018887 -0.000025644 0.000006361 0.000005340 -0.000022744 -0.000003008 -0.000001211 0.000012034 0.000013980 0.000009803 0.000013019 0.000003676 0.000001252 0.000009060 0.000000655 0.000020357 -0.000013749 0.000018457 0.000002211 0.000023533 0.000030444 0.000002545 -0.000004568 -0.000001989 0.000002580 0.000000610 0.000010414 -0.000007711 -0.000002139 0.000010728 -0.000028729 171.55939999999998 AuxInfo=1/0/N:7,5,11,12,4,9,10,6,8,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s1s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000225839 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:7,5,11,12,4,9,10,6,8,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s1s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6699.inp" -scrdir="/scratch/" chk=000225839-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 000225839 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 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 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 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 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| 0.000157 0.000054 0.019431 0.007571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.079012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.8648043434 154 352 154 49 49 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 25 25 25 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 0 171.55939999999998 AuxInfo=1/0/N:7,5,11,12,4,9,10,6,8,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s1s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452480 0.000000 3.219449 1.481704 0.000000 4.110316 2.397605 1.542449 0.000000 3.832559 3.817779 2.590695 1.544309 0.000000 2.829252 2.471369 1.528953 2.563732 3.168085 0.000000 5.301870 4.949743 3.954201 2.559153 1.544089 4.573783 0.000000 1.839533 3.702124 2.601790 3.593248 3.685513 1.413108 5.150420 0.000000 4.130304 2.904607 2.542838 3.247130 4.014930 1.422278 5.175350 2.414353 0.000000 2.776085 4.852647 3.902527 4.801679 4.795445 2.479580 6.141355 1.409529 2.820573 0.000000 4.636898 4.260848 3.854991 4.537276 5.048592 2.472318 6.155497 2.798257 1.409517 2.446282 0.000000 4.101132 5.074000 4.389433 5.184019 5.380410 2.861332 6.586777 2.430590 2.445159 1.412146 1.414998 0.000000 2.646773 2.131773 1.108869 2.175570 2.807697 2.164606 4.240122 2.709752 3.439140 4.111206 4.624599 4.893391 0.000000 4.869308 2.638645 2.166152 1.108034 2.187368 2.777586 2.796056 3.973254 2.943370 4.978405 4.182648 5.058567 3.082718 0.000000 4.801802 2.523889 2.147585 1.107153 2.184105 3.485230 2.799510 4.523487 4.167661 5.803351 5.520570 6.218670 2.507909 1.779701 0.000000 3.466083 4.187086 2.837155 2.184882 1.107552 2.834061 2.180098 3.093121 3.591432 3.988486 4.382159 4.552020 3.140422 2.548417 3.100202 0.000000 3.389204 4.113759 2.825764 2.181466 1.108234 3.534157 2.181246 3.783616 4.646738 4.988430 5.672832 5.817771 2.588269 3.100697 2.533906 1.772982 0.000000 5.922935 5.115100 4.272563 2.825468 2.198598 4.725853 1.106327 5.441361 5.021138 6.294515 5.922573 6.504892 4.800827 2.608267 3.166647 2.545861 3.107676 0.000000 5.880266 5.054367 4.265282 2.822102 2.199435 5.180113 1.106342 5.866100 5.828619 6.977680 6.939616 7.453504 4.457571 3.152216 2.608629 3.107242 2.549246 1.785848 0.000000 5.532265 5.912303 4.782299 3.524759 2.201234 5.246401 1.105241 5.577492 5.909284 6.462796 6.748101 6.998857 4.934159 3.814728 3.814020 2.525264 2.525511 1.787062 1.787263 0.000000 4.987640 2.594652 2.694004 3.149497 4.208833 2.159522 5.180964 3.400737 1.095474 3.915820 2.183886 3.443950 3.742955 2.584573 3.902911 4.003942 4.953368 4.895298 5.703134 6.048569 0.000000 4.411823 0.991674 2.029836 3.275021 4.580976 2.635131 5.827105 3.672222 3.049350 4.726298 4.248184 4.959631 2.409450 3.546814 3.449927 4.833162 4.762553 6.027369 5.970437 6.739039 2.893469 0.000000 2.872057 5.795026 4.775446 5.664073 5.461902 3.460876 6.791266 2.174563 3.914180 1.093747 3.444512 2.186287 4.796905 5.936852 6.643827 4.613102 5.503981 7.029314 7.650073 6.970366 5.009308 5.618742 0.000000 5.732055 4.909827 4.717567 5.273944 5.864007 3.459715 6.824335 3.893439 2.174836 3.439497 1.095200 2.180584 5.577799 4.731386 6.213290 5.218082 6.588807 6.438253 7.599865 7.445055 2.518560 4.903515 4.353385 0.000000 4.947816 6.132758 5.484565 6.243886 6.365076 3.956466 7.504674 3.423218 3.441664 2.172017 2.186651 1.095155 5.969458 6.065322 7.291646 5.468280 6.806716 7.369685 8.419345 7.843616 4.356888 5.974901 2.514609 2.522117 0.000000 C10H13ClO 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 0 171.55939999999998 AuxInfo=1/0/N:7,5,11,12,4,9,10,6,8,3,1,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s1s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s9;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9030193 0.5784782 0.4895801 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= 5253 NPrTT= 25941 LenC2= 4945 LenP2D= 16685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.71D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.170712687344 -923.216660307319 -0.045947619975 -923.407789922665 -0.191129615345 -923.417624790531 -0.009834867866 -923.435552653966 -0.017927863435 -923.436330456681 -0.000777802715 -923.436379892196 -0.000049435515 -923.436386669743 -0.000006777547 -923.436471080553 -0.000084410810 -923.436471042673 0.000000037880 -923.436471309181 -0.000000266508 -923.436471563057 -0.000000253877 -923.436471566698 -0.000000003641 -923.436471566848 -0.000000000150 -923.436471566866 -0.000000000018 -923.436471566888 -0.000000000022 -923.436471567 16 9.196972827259e+02 -3.725166223266e+03 1.105167664630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.23D+02 6.10D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 3.44D+01 9.74D-01. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.95D-01 6.66D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.30D-04 1.11D-03. 43 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 2.00D-08 1.47D-05. 3 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.58D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 7.96D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 348 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.946 3.678 127.188 18.754 5.714 90.741 210.859 1.347 253.832 54.851 18.013 150.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988.300S Sat Dec 9 09:54:44 2017 -100.70698 -18.76155 -9.97295 -9.95769 -9.93130 -9.92521 -9.92302 -9.91904 -9.91850 -9.89059 -9.88858 -9.87868 -9.18597 -7.01151 -6.99815 -6.99778 -0.92852 -0.81403 -0.76319 -0.72556 -0.69488 -0.67429 -0.64295 -0.57988 -0.55655 -0.53960 -0.51274 -0.47217 -0.45336 -0.43240 -0.41247 -0.40687 -0.38945 -0.38788 -0.37950 -0.35613 -0.34216 -0.33699 -0.32486 -0.31386 -0.30732 -0.29363 -0.28863 -0.28081 -0.27701 -0.27021 -0.24318 -0.22735 -0.21860 -0.05689 -0.05050 -0.02251 0.04566 0.07866 0.09714 0.10444 0.10956 0.11712 0.12631 0.12968 0.13532 0.14357 0.15625 0.16798 0.17090 0.18252 0.18461 0.19604 0.20566 0.21984 0.22307 0.23024 0.24123 0.25450 0.26252 0.26962 0.27788 0.28886 0.30037 0.31457 0.32142 0.33328 0.34569 0.34652 0.35668 0.35943 0.37111 0.37945 0.39348 0.39756 0.40831 0.41166 0.42719 0.44653 0.45391 0.46175 0.48494 0.51250 0.51946 0.53146 0.54116 0.56720 0.59733 0.60421 0.61177 0.64602 0.68119 0.70866 0.72620 0.73341 0.75980 0.77984 0.82245 0.85576 0.88484 0.89278 0.91074 0.94989 0.95990 0.97083 1.00829 1.03064 1.04079 1.05780 1.08628 1.09642 1.11145 1.13022 1.16154 1.16563 1.17745 1.22057 1.23631 1.29413 1.31794 1.39251 1.46625 1.71344 5.88771 5.90995 5.92738 8.83865 22.28395 22.50892 22.53154 22.56201 22.60935 22.65023 22.65323 22.66997 22.67886 22.76883 41.51767 217.74394 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 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 -0.070784 -0.443012 -0.239531 -0.371035 -0.357540 0.535268 -0.689014 -0.358142 -0.363167 -0.228820 -0.236404 -0.227296 0.222896 0.209698 0.221844 0.215526 0.201036 0.210486 0.210115 0.217846 0.275329 0.339829 0.256679 0.232507 0.235687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.070784 -0.103184 -0.016635 0.060507 0.059022 0.535268 -0.050567 -0.358142 -0.087839 0.027859 -0.003897 0.008391 0.00000 -6.28533444e-01 -2.33662102e-01 -3.08575666e-01 1.29946416e+02 3.67779358e+00 1.27187719e+02 1.87536539e+01 5.71395156e+00 9.07412560e+01 -5.8581 -0.0019 -0.0018 0.0007 2.8063 5.8961 39.6591 60.0305 75.3502 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 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 39.4899 59.9910 75.3298 124.0227 152.2553 173.9275 197.5532 233.7417 247.7117 295.8767 351.1831 378.5641 388.2124 407.2501 464.7961 490.0890 561.8362 600.4246 667.3369 731.7396 742.8972 764.5116 777.2751 869.5553 890.4477 894.8025 954.2101 960.0148 988.9009 1000.9104 1013.2637 1036.6146 1066.0029 1083.7467 1113.4887 1121.5254 1169.5937 1193.0810 1212.7444 1240.6148 1263.1928 1288.5860 1289.7694 1324.5986 1347.6764 1360.8991 1381.3417 1389.5737 1424.4901 1455.3390 1464.7519 1474.4187 1477.5114 1487.0052 1573.0147 1603.2815 2973.4944 2977.5592 2983.4862 2992.6119 3021.7042 3051.4320 3072.9079 3074.8081 3134.5844 3147.2675 3161.2457 3175.3136 3549.5144 5.2670 3.8375 1.6056 3.5018 3.9786 5.1221 3.9419 1.2047 3.6132 3.6322 1.2048 3.4737 10.1709 3.7003 3.5526 4.3393 3.2502 4.6803 5.3144 2.4552 1.6704 1.2674 2.2884 1.3430 1.4787 1.6735 1.3982 5.0448 1.3444 2.7205 6.2588 2.1127 2.2798 1.4816 2.0424 1.6870 1.0661 1.8854 1.4295 1.3111 1.4830 1.2170 1.1973 1.4554 1.4719 1.5571 4.5212 1.2141 2.1522 2.0035 1.1978 1.0602 1.0425 1.0815 6.1955 7.0396 1.0367 1.0595 1.0674 1.0760 1.0998 1.1028 1.1014 1.0992 1.0856 1.0903 1.0955 1.0995 1.0660 0.0048 0.0081 0.0054 0.0317 0.0543 0.0913 0.0906 0.0388 0.1306 0.1873 0.0875 0.2933 0.9031 0.3616 0.4522 0.6141 0.6045 0.9941 1.3944 0.7745 0.5431 0.4365 0.8146 0.5983 0.6908 0.7894 0.7501 2.7394 0.7746 1.6058 3.7860 1.3376 1.5264 1.0253 1.4920 1.2502 0.8592 1.5812 1.2387 1.1890 1.3942 1.1906 1.1735 1.5045 1.5750 1.6991 5.0829 1.3812 2.5731 2.5001 1.5141 1.3579 1.3409 1.4090 9.0321 10.6615 5.4004 5.5346 5.5977 5.6774 5.9165 6.0501 6.1279 6.1231 6.2843 6.3630 6.4503 6.5315 7.9131 0.7722 0.0513 0.0212 0.4393 2.6061 1.2636 0.0697 0.0434 0.2109 3.1143 136.0040 28.4838 11.9565 1.1790 7.4723 9.3666 5.9122 5.9934 17.9204 3.5716 6.3799 80.7429 10.0238 0.8775 11.5622 23.9693 5.2997 42.2892 0.5275 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