Gaussian 09 GINC-KIMIK2070 CBGUSER 000261814 EM64L-G09RevD.01 8-Mar-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 233.63049999999987 0 1 AuxInfo=1/0/N:13,11,10,15,9,12,6,8,7,14,1,5,3,4,2/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,10.3,12.1,14.1/rA:23ClSOO1N1C3CC3C3C3C3C3CC3C2HHHHHHHH/rB:;;;;;s2s6;s6;s8;s6;s9;s1s10s11;s9;s3s4s7;s5s8;s7;s10;s11;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19720.inp" -scrdir="/scratch/" chk=000261814.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 12 7 22 14 23 14 15 7 8 10 14 16 9 15 11 13 12 17 12 18 19 20 21 1.7218 1.8188 1.3536 1.3679 0.9991 1.2076 1.1568 1.4986 1.414 1.4007 1.507 1.1308 1.4172 1.4297 1.4019 1.4891 1.3955 1.0972 1.394 1.091 1.1027 1.0989 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 7 7 8 2 2 2 6 6 14 6 6 9 8 8 11 6 6 12 9 9 12 1 1 10 9 9 9 19 19 20 3 3 4 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 23 8 10 10 6 14 16 14 16 16 9 15 15 11 13 13 12 17 17 12 18 18 10 11 11 19 20 21 20 21 21 4 7 7 98.4399 112.8811 120.0987 120.431 119.4535 108.7265 105.5511 106.832 114.6499 111.6953 108.9265 120.6191 120.649 118.7305 119.3147 120.3864 120.2989 119.0834 120.9321 119.9841 119.1231 120.4523 120.4246 118.7563 118.8379 122.4057 111.6621 113.1674 111.5512 106.7955 106.4966 106.767 121.2528 109.5645 129.1706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 5 5 15 15 8 8 2 2 -1 -2 180.5802 estimate D2E/DX2|estimate D2E/DX2 179.7496 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 22 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 2 2 6 6 16 16 6 6 15 15 8 8 13 13 8 8 8 11 11 11 6 6 17 17 9 9 18 18 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 14 14 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 6 14 16 4 7 2 14 16 2 14 16 9 15 9 15 12 17 12 17 3 4 3 4 3 4 11 13 11 13 12 18 12 18 19 20 21 19 20 21 1 11 1 11 1 10 1 10 63.0098 -60.4573 -176.3023 -1.2418 177.6024 93.2788 -148.8796 -24.3624 -85.2234 32.6182 157.1354 -178.3971 1.1794 0.1198 179.6963 178.5482 -1.6608 0.0364 179.8273 -120.2387 58.4868 120.1333 -61.1412 -5.8346 172.8909 -0.2139 179.7963 -179.7984 0.2118 0.1498 -179.9137 -179.8603 0.0761 59.231 179.7717 -59.8055 -120.7588 -0.2181 120.2047 179.9703 -0.1011 0.1773 -179.894 179.935 0.0064 -0.0014 -179.93 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5879 LenP2D= 19371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.46D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00252 0.00595 0.00910 0.01532 0.01568 0.01895 0.02012 0.02060 0.02088 0.02104 0.02115 0.02142 0.02172 0.04397 0.04866 0.06609 0.07211 0.07235 0.07343 0.08579 0.08933 0.14023 0.15908 0.15994 0.16003 0.16012 0.16161 0.16577 0.17470 0.18834 0.20195 0.23201 0.23798 0.24610 0.24924 0.24995 0.25013 0.25297 0.25472 0.26162 0.28361 0.30528 0.31531 0.32321 0.33366 0.33471 0.33711 0.33886 0.34360 0.34877 0.37519 0.40776 0.41182 0.41569 0.44330 0.45655 0.46071 0.47661 0.49424 0.51189 0.95003 1.22033 RFO step: Lambda=-1.70452620D-08. 1 2 0.00071951 0.00000026 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.43527 3.63949 2.62165 2.63264 1.88306 2.36633 2.26178 2.86783 2.70540 2.67384 2.87701 2.07928 2.70402 2.71932 2.66925 2.86304 2.65493 2.06577 2.66053 2.06685 2.08932 2.08220 2.08928 1.65213 1.91473 2.08487 2.11970 2.07829 1.94972 1.87017 1.78609 2.01163 1.93837 1.89292 2.11765 2.09686 2.06866 2.06757 2.10891 2.10670 2.07521 2.09659 2.11135 2.08715 2.09623 2.09980 2.07186 2.07085 2.14048 1.94118 1.94166 1.94060 1.88822 1.86058 1.88854 2.14004 1.92626 2.21673 3.15978 3.13259 1.12017 -1.09857 -3.08815 -0.02691 3.09641 1.61996 -2.52335 -0.36206 -1.49377 0.64610 2.80740 -3.10886 0.02896 0.00554 -3.13983 3.10876 -0.04114 -0.00507 3.12821 -1.87916 1.24315 2.22222 -0.93864 0.03718 -3.12368 -0.00217 3.14089 -3.14005 0.00301 -0.00156 3.14106 3.13857 -0.00199 1.03447 3.14074 -1.03617 -2.10562 0.00064 2.10693 -3.14129 0.00143 0.00868 -3.13179 -3.13850 0.00197 0.00206 -3.14066 0.00003 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 -0.00007 -0.00002 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00003 -0.00010 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00012 -0.00009 -0.00001 0.00013 0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00002 -0.00007 0.00003 0.00003 -0.00006 -0.00003 0.00009 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 -0.00021 0.00006 -0.00005 -0.00007 -0.00007 -0.00008 -0.00006 -0.00045 -0.00057 -0.00039 -0.00053 -0.00065 -0.00047 -0.00005 -0.00005 0.00003 0.00002 0.00006 0.00011 -0.00002 0.00004 0.00009 0.00011 0.00022 0.00024 0.00005 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00011 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00009 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00004 0.00005 -0.00003 -0.00003 0.00001 0.00000 0.00023 0.00020 0.00018 -0.00002 -0.00003 -0.00041 -0.00037 -0.00040 -0.00041 -0.00037 -0.00040 0.00016 -0.00010 0.00017 -0.00010 -0.00007 0.00002 -0.00007 0.00001 -0.00006 -0.00007 -0.00006 -0.00008 -0.00002 -0.00003 -0.00015 -0.00015 0.00011 0.00011 0.00004 0.00002 0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 0.00008 -0.00004 0.00000 -0.00012 -0.00006 0.00006 -0.00004 0.00008 0.00016 0.00017 -0.00007 -0.00006 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00003 0.00002 0.00005 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00009 -0.00002 0.00004 -0.00002 -0.00015 -0.00005 0.00002 0.00016 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00005 -0.00001 -0.00008 0.00003 0.00005 -0.00006 -0.00002 0.00009 0.00005 0.00006 0.00004 -0.00006 -0.00002 -0.00007 0.00002 0.00000 -0.00002 -0.00020 0.00006 0.00019 0.00013 0.00011 -0.00010 -0.00010 -0.00086 -0.00094 -0.00079 -0.00094 -0.00102 -0.00087 0.00012 -0.00015 0.00019 -0.00008 -0.00001 0.00013 -0.00009 0.00005 0.00003 0.00003 0.00016 0.00016 0.00003 0.00003 -0.00017 -0.00016 0.00009 0.00010 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00003 -0.00006 -0.00001 -0.00002 -0.00005 0.00008 -0.00003 -0.00006 -0.00017 -0.00006 0.00005 -0.00005 0.00006 3.43543 3.63967 2.62158 2.63258 1.88304 2.36633 2.26173 2.86783 2.70540 2.67387 2.87697 2.07927 2.70399 2.71933 2.66930 2.86300 2.65493 2.06576 2.66051 2.06683 2.08933 2.08221 2.08929 1.65207 1.91481 2.08486 2.11974 2.07826 1.94957 1.87012 1.78611 2.01179 1.93836 1.89294 2.11768 2.09683 2.06866 2.06759 2.10891 2.10668 2.07517 2.09664 2.11134 2.08708 2.09626 2.09985 2.07180 2.07082 2.14056 1.94123 1.94171 1.94064 1.88816 1.86057 1.88848 2.14006 1.92626 2.21670 3.15958 3.13265 1.12035 -1.09845 -3.08803 -0.02701 3.09631 1.61910 -2.52429 -0.36284 -1.49471 0.64509 2.80653 -3.10875 0.02880 0.00573 -3.13991 3.10875 -0.04101 -0.00516 3.12826 -1.87913 1.24319 2.22238 -0.93848 0.03722 -3.12365 -0.00234 3.14072 -3.13996 0.00311 -0.00151 3.14111 3.13861 -0.00196 1.03445 3.14070 -1.03622 -2.10564 0.00062 2.10688 -3.14121 0.00140 0.00861 -3.13196 -3.13855 0.00202 0.00201 -3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.002582 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364257e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 12 7 22 14 23 14 15 7 8 10 14 16 9 15 11 13 12 17 12 18 19 20 21 1.8179 1.9259 1.3873 1.3931 0.9965 1.2522 1.1969 1.5176 1.4316 1.4149 1.5224 1.1003 1.4309 1.439 1.4125 1.5151 1.4049 1.0932 1.4079 1.0937 1.1056 1.1019 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 7 7 8 2 2 2 6 6 14 6 6 9 8 8 11 6 6 12 9 9 12 1 1 10 9 9 9 19 19 20 3 3 4 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 23 8 10 10 6 14 16 14 16 16 9 15 15 11 13 13 12 17 17 12 18 18 10 11 11 19 20 21 20 21 21 4 7 7 94.6599 109.7057 119.4545 121.4496 119.077 111.7108 107.153 102.3356 115.258 111.0601 108.456 121.3326 120.1414 118.5256 118.4632 120.8318 120.7049 118.901 120.1257 120.9715 119.5851 120.1053 120.3096 118.709 118.6508 122.6402 111.2215 111.2489 111.1883 108.1873 106.6036 108.2056 122.615 110.3664 127.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 5 15 8 2 -1 181.0422 -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 22 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 2 2 6 6 16 16 6 6 15 15 8 8 13 13 8 8 8 11 11 11 6 6 17 17 9 9 18 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 7 14 14 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 6 14 16 4 7 2 14 16 2 14 16 9 15 9 15 12 17 12 17 3 4 3 4 3 4 11 13 11 13 12 18 12 18 19 20 21 19 20 21 1 11 1 11 1 10 1 64.1808 -62.9437 -176.9377 -1.5419 177.4112 92.817 -144.5772 -20.7442 -85.5867 37.0191 160.852 -178.1247 1.6591 0.3172 -179.8991 178.1189 -2.3569 -0.2907 179.2335 -107.6681 71.2275 127.324 -53.7804 2.1305 -178.9739 -0.1245 179.9595 -179.9116 0.1724 -0.0892 179.9697 179.8269 -0.1142 59.2707 179.9511 -59.3679 -120.6434 0.0369 120.7179 -179.9828 0.0819 0.4971 -179.4382 -179.8226 0.1127 0.1183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.63049999999987 AuxInfo=1/0/N:13,11,10,15,9,12,6,8,7,14,1,5,3,4,2/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,10.3,12.1,14.1/rA:23ClSOO1N1C3CC3C3C3C3C3CC3C2HHHHHHHH/rB:;;;;;s2s6;s6;s8;s6;s9;s1s10s11;s9;s3s4s7;s5s8;s7;s10;s11;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891290 0.000000 6.453647 3.608589 0.000000 5.043433 3.136077 2.245819 0.000000 7.082211 4.282435 5.113288 6.038756 0.000000 3.988606 2.702588 3.462373 3.143378 3.528281 0.000000 5.200985 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74382 1.22404 0.97449 1.00966 1.08968 0.92492 1.80384 1.78396 1.80107 0.22671 0.22821 0.22756 0.94326 0.69143 0.90094 0.94441 0.53671 0.93226 0.74103 1.22738 0.97699 1.00895 1.07622 0.87902 1.81078 1.79622 1.79056 0.20921 0.21070 0.21268 0.85660 0.68212 0.59445 0.93061 0.53542 0.37218 1.13232 0.85941 0.95366 0.87405 1.12978 1.22785 1.10513 0.35580 0.44467 0.31529 1.13245 0.85923 0.97286 0.83483 1.15043 1.06367 1.20027 0.36144 0.23306 0.39545 1.16035 0.82964 0.94494 0.75766 0.81474 1.08167 0.84585 0.19344 0.14797 0.21214 1.17437 0.81376 0.75772 0.34825 0.89426 0.91926 0.78011 -0.20215 -0.18009 0.20242 1.17421 0.81398 0.70041 0.90282 0.88305 0.92640 0.86040 0.14363 0.27831 0.19113 1.17422 0.81387 0.74864 0.44102 0.93692 0.86462 0.85720 -0.13321 0.00850 0.20112 1.17440 0.81381 0.76294 0.37671 0.91496 0.91740 0.75091 -0.20393 -0.10184 0.18183 1.17428 0.81394 0.74485 0.56542 0.94101 0.91712 0.79280 0.10513 0.07019 0.21230 1.17432 0.81397 0.74907 0.55041 0.93219 0.91462 0.79451 0.19218 0.12849 0.21988 1.17439 0.81387 0.75500 0.62195 0.97678 0.80268 0.81541 0.02304 -0.04864 0.23170 1.17413 0.81429 0.72184 0.74128 0.88846 0.93199 0.93716 0.16722 0.22527 0.22694 1.17457 0.81386 0.80641 0.17436 0.84915 0.83674 0.78314 0.12957 0.08947 0.07766 1.17451 0.81345 0.78063 0.32600 0.80068 0.96114 0.81384 0.26033 0.15650 0.20813 0.49067 0.14463 0.50385 0.19020 0.51269 0.21516 0.50613 0.24349 0.51267 0.24272 0.50584 0.24229 0.50510 0.36996 0.46727 0.14531 -0.9825 2.4683 0.6527 2.7357 -86.8869 -120.7301 -98.2759 -1.3195 6.2171 2.5502 15.0774 -18.7658 3.6884 -1.3195 6.2171 2.5502 -36.5438 16.9319 39.2379 -6.5198 -10.9107 43.9660 16.1267 -2.1496 4.1015 -1.2524 -2324.9380 -2368.3180 -509.4474 135.1012 131.9544 99.4394 185.3900 -12.7562 151.5836 -829.7669 -435.9913 -468.0892 56.3994 7.8058 74.3762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.63049999999987 AuxInfo=1/0/N:13,11,10,15,9,12,6,8,7,14,1,5,3,4,2/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,10.3,12.1,14.1/rA:23ClSOO1N1C3CC3C3C3C3C3CC3C2HHHHHHHH/rB:;;;;;s2s6;s6;s8;s6;s9;s1s10s11;s9;s3s4s7;s5s8;s7;s10;s11;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.151693 0.000000 6.769217 3.630899 0.000000 5.113438 3.360306 2.321500 0.000000 7.242984 4.378364 5.091015 6.065212 0.000000 4.098772 2.859146 3.579300 3.132108 3.584066 0.000000 5.335254 1.925938 2.394777 2.486159 3.647211 1.517590 0.000000 4.607628 3.685559 4.551145 4.524587 2.635752 1.431636 2.547424 0.000000 4.103014 4.899251 5.824043 5.523997 3.540687 2.495512 3.873805 1.430907 0.000000 2.780670 3.624493 4.247094 3.011866 4.926703 1.414933 2.558477 2.453672 2.863396 0.000000 2.782280 5.359331 6.234813 5.432324 4.889171 2.848623 4.365505 2.443200 1.412507 2.467731 0.000000 1.817867 4.812761 5.550847 4.335981 5.425253 2.428444 3.833978 2.789774 2.437419 1.404929 1.407894 0.000000 5.321260 6.029975 6.993260 6.962024 3.594596 3.883683 5.107625 2.562238 1.515053 4.378441 2.544804 3.832375 0.000000 5.558340 2.785069 1.393131 1.252207 4.961646 2.567616 1.522450 3.806706 5.003516 3.023326 5.228513 4.395501 6.328132 0.000000 6.046540 3.850181 4.661078 5.248881 1.196884 2.487816 2.901717 1.439000 2.466748 3.772482 3.751235 4.228716 2.894832 4.266500 0.000000 6.211135 2.413577 2.370582 3.326315 2.898371 2.171138 1.100307 2.657586 4.080276 3.447041 4.861223 4.588223 5.075871 2.142233 2.451238 0.000000 2.915742 3.666189 4.046544 2.291335 5.760050 2.179370 2.777796 3.449261 3.956451 1.093159 3.455731 2.179339 5.471494 2.730994 4.662378 3.805202 0.000000 2.905369 6.396299 7.291705 6.424568 5.712338 3.942164 5.459112 3.441521 2.177440 3.451215 1.093732 2.175468 2.757859 6.289916 4.639877 5.937514 4.348500 0.000000 6.005585 6.440069 6.921960 7.206721 3.345192 4.236166 5.311929 2.879752 2.174960 4.886449 3.280908 4.479580 1.105620 6.461180 2.867687 5.090192 5.958887 3.531810 0.000000 5.242350 6.912959 7.892212 7.667448 4.690152 4.667490 6.008584 3.478286 2.172440 4.889134 2.642301 4.046425 1.101855 7.155382 3.983785 6.078623 5.960007 2.392563 1.788004 0.000000 6.008229 5.909323 7.325926 7.367388 3.343914 4.235684 5.297369 2.879869 2.174530 4.887762 3.280958 4.480883 1.105602 6.664452 2.866209 5.191848 5.963447 3.531342 1.772945 1.788196 0.000000 5.346262 1.387316 4.069423 2.923270 5.432988 2.993634 2.463334 4.096469 5.081095 3.178479 5.168126 4.337534 6.383928 2.895976 4.681845 3.347459 2.920497 6.145140 6.934550 7.117859 6.380292 0.000000 7.142457 4.371914 0.996473 2.407035 6.073449 4.374352 3.270371 5.433660 6.642635 4.822965 6.923904 6.117768 7.857714 1.967220 5.629899 3.361565 4.437058 7.953387 7.780482 8.713066 8.246932 4.619508 0.000000 0.5236262 0.3754465 0.2567849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5853 LenP2D= 19183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.95D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1447.96152818877 -1447.94213919174 0.019388997035 -1448.13661135420 -0.194472162463 -1448.07418969989 0.062421654311 -1448.22870707429 -0.154517374395 -1448.23601111517 -0.007304040877 -1448.23702315733 -0.001012042161 -1448.23725668487 -0.000233527548 -1448.23728350661 -0.000026821735 -1448.23728499443 -0.000001487822 -1448.23731024540 -0.000025250970 -1448.23731052335 -0.000000277947 -1448.23731041227 0.000000111082 -1448.23731057652 -0.000000164256 -1448.23731059001 -0.000000013484 -1448.23731059037 -0.000000000360 -1448.23731059043 -0.000000000061 -1448.23731059045 -0.000000000023 -1448.23731059044 0.000000000005 -1448.23731059 19 1.444031458100e+03 -5.717099456068e+03 1.674243762997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86563923e-01 9.71114818e-01 2.56797248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001292712 0.044196524 -0.009990926 0.010716431 -0.038657164 -0.030344582 0.007712517 -0.015000292 0.024624361 0.021436785 0.058325694 -0.033410865 0.000130057 -0.086730821 0.019553909 -0.000104863 0.002940000 0.007980150 -0.005448359 -0.005943265 0.020669529 -0.002052105 -0.001051396 0.000470700 -0.003338922 0.002452222 -0.000788844 0.006880896 0.005081128 -0.000557128 -0.005499397 -0.003291425 0.000755261 0.002724781 -0.022467592 0.004483416 -0.013709976 -0.008671692 0.001804200 -0.015819846 -0.038430927 0.030414730 0.000947628 0.079595790 -0.017573639 0.002264800 0.014685053 -0.012200927 -0.001927307 -0.001929395 0.000405875 -0.001658441 0.000437532 -0.000075656 0.000678132 -0.001930130 0.001833183 -0.000140432 0.003693958 -0.000790262 0.000681841 -0.002392471 -0.000699527 0.000235084 0.014782645 -0.002330596 -0.003416593 0.000306024 -0.004232363 0.086730821 0.020788665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1448.25704892821 -1448.25706068768 -0.000011759469 -1448.25706040639 0.000000281287 -1448.25706093411 -0.000000527714 -1448.25706094948 -0.000000015370 -1448.25706096765 -0.000000018174 -1448.25706096826 -0.000000000606 -1448.25706096849 -0.000000000230 -1448.25706096847 0.000000000022 -1448.25706096848 -0.000000000010 -1448.25706097 10 1.443028206275e+03 -5.665977163084e+03 1.649307827320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722327 -88.109227 -18.836053 -18.792620 -14.032289 -10.067884 -9.994567 -9.984221 -9.970872 -9.970027 -9.964670 -9.963293 -9.943826 -9.941187 -9.917091 -9.201320 -7.710661 -7.027148 -7.013458 -7.012812 -5.734146 -5.729575 -5.718855 -1.043619 -0.963281 -0.857249 -0.838878 -0.800926 -0.773992 -0.726135 -0.711964 -0.662473 -0.656725 -0.607871 -0.582251 -0.547402 -0.518138 -0.494276 -0.459024 -0.449618 -0.438698 -0.433056 -0.414133 -0.407740 -0.400846 -0.382965 -0.377374 -0.366786 -0.362720 -0.354027 -0.353143 -0.342817 -0.329158 -0.316091 -0.310678 -0.299427 -0.294346 -0.286602 -0.264738 -0.255278 -0.242005 -0.227366 -0.109381 -0.090559 -0.070509 -0.033062 -0.031257 -0.012620 0.000577 0.010022 0.027608 0.070632 0.084053 0.090186 0.106685 0.115038 0.122151 0.132490 0.137939 0.153115 0.154806 0.168861 0.191590 0.206210 0.214674 0.221717 0.225222 0.233639 0.237355 0.254168 0.275901 0.285999 0.290900 0.305661 0.313570 0.318807 0.336280 0.341391 0.357809 0.366920 0.371246 0.373925 0.383759 0.388832 0.398289 0.412825 0.414021 0.432213 0.438474 0.449145 0.462019 0.467871 0.469913 0.486272 0.496012 0.523593 0.538782 0.542157 0.554465 0.573717 0.583128 0.600952 0.606592 0.620720 0.635476 0.653222 0.670167 0.682523 0.702886 0.723222 0.724584 0.761449 0.765788 0.787540 0.820341 0.829602 0.848510 0.862382 0.884620 0.896752 0.908348 0.927770 0.969151 0.976481 1.016199 1.053075 1.067428 1.075729 1.085320 1.131490 1.146245 1.188128 1.234255 1.277554 1.285189 1.370019 1.406606 1.575966 1.666369 5.108159 5.129118 5.137034 5.857887 5.892367 5.892903 7.342561 8.806399 22.247894 22.405520 22.490214 22.576900 22.596824 22.611489 22.629020 22.673943 22.675494 22.765729 31.482625 41.425514 41.506059 191.568467 217.710016 137.016855 121.096154 29.115940 29.117038 22.047848 15.957441 15.955837 15.956097 15.953940 15.954612 15.946767 15.955284 15.953547 15.952830 15.955460 21.398138 18.391934 20.478997 20.497464 20.497856 17.452621 17.458660 17.474051 2.511051 2.849710 2.035968 1.887500 2.229167 1.708439 1.856992 1.971733 1.813345 1.785661 1.775198 1.746162 1.740471 1.385678 1.375015 1.624884 1.890230 1.881576 1.599533 1.480115 1.215157 1.309971 1.505217 1.423687 2.002162 1.290944 1.590036 1.746633 1.390518 1.809007 1.968946 1.534302 2.373433 1.870033 2.399646 2.087372 1.642258 1.715990 1.904995 1.872203 1.822389 1.863664 2.571599 2.012551 1.770741 1.848803 1.781475 1.667841 1.375743 1.451849 1.844518 1.732912 1.587579 1.644390 1.525079 1.315585 0.930851 1.366554 1.736074 1.645792 1.549528 1.188697 1.470874 1.641621 1.640355 1.412863 1.380703 1.441134 1.351957 1.620378 1.730879 1.797237 1.575992 2.171642 2.057945 1.822412 1.846892 2.052019 1.932670 1.913864 1.974802 2.216198 1.832496 2.097048 2.479958 1.991060 1.777850 1.694884 2.082062 2.445310 2.282652 2.219634 2.645557 1.889847 2.433014 2.555084 2.714627 2.783423 2.625084 2.292099 2.434184 2.696826 2.475375 2.843558 2.530161 2.508380 2.591417 2.391940 2.539806 2.646951 2.800739 3.245212 3.028295 3.215711 2.934896 3.077578 2.438899 2.776132 2.898949 2.877588 2.876439 3.041807 2.542121 3.186332 3.329196 2.839642 3.499132 3.127121 3.101636 3.054369 2.750136 2.846203 3.520084 3.319044 4.764075 5.196966 13.835858 13.875419 13.896720 16.517795 16.573501 16.519837 29.673333 34.868085 57.410876 57.401865 57.410941 57.410487 57.398743 57.394880 57.409424 57.394119 57.393936 57.383778 80.058373 105.854611 105.842569 495.127142 561.942202 1.443028206275D+03 PT2259.900S Thu Mar 8 07:28:55 2018 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 Cl S O O N C C C C C C C C C C H H H H H H H H 0.013016 0.088880 -0.397967 -0.203671 0.011591 0.492101 -0.874319 0.087104 0.412828 -0.337037 -0.469654 -0.166182 -0.828570 0.265063 -0.295217 0.364707 0.305954 0.272150 0.250380 0.244608 0.251871 0.124946 0.387419 0.00000 -10.06788 -9.99457 -9.98422 -9.97087 -9.97003 -9.96467 -9.96329 -9.94383 -9.94119 -9.91709 -9.20132 -7.71066 -7.02715 -7.01346 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0.88462 0.89675 0.90835 0.92777 0.96915 0.97648 1.01620 1.05307 1.06743 1.07573 1.08532 1.13149 1.14625 1.18813 1.23426 1.27755 1.28519 1.37002 1.40661 1.57597 1.66637 5.10816 5.12912 5.13703 5.85789 5.89237 5.89290 7.34256 8.80640 22.24789 22.40552 22.49021 22.57690 22.59682 22.61149 22.62902 22.67394 22.67549 22.76573 31.48262 41.42551 41.50606 191.56847 217.71002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72233 -88.10923 -18.83605 -18.79262 -14.03229 -10.06788 -9.99457 -9.98422 -9.97087 -9.97003 -9.96467 -9.96329 -9.94383 -9.94119 -9.91709 -9.20132 -7.71066 -7.02715 -7.01346 -7.01281 -5.73415 -5.72958 -5.71886 -1.04362 -0.96328 -0.85725 -0.83888 -0.80093 -0.77399 -0.72613 -0.71196 -0.66247 -0.65672 -0.60787 -0.58225 -0.54740 -0.51814 -0.49428 -0.45902 -0.44962 -0.43870 -0.43306 -0.41413 -0.40774 -0.40085 -0.38296 -0.37737 -0.36679 -0.36272 -0.35403 -0.35314 -0.34282 -0.32916 -0.31609 -0.31068 -0.29943 -0.29435 -0.28660 -0.26474 -0.25528 -0.24200 -0.22737 -0.10938 -0.09056 -0.07051 -0.03306 -0.03126 -0.01262 0.00058 0.01002 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74384 1.22401 0.97478 1.01004 1.09088 0.92876 1.80354 1.78273 1.80111 0.22706 0.22884 0.22786 0.93547 0.66892 0.89780 0.96120 0.57731 0.94893 0.74107 1.22731 0.97797 1.00845 1.08480 0.88544 1.81009 1.79477 1.79007 0.20961 0.21112 0.21303 0.84374 0.65906 0.58280 0.93752 0.54406 0.42755 1.13238 0.85935 0.95769 0.88631 1.11785 1.20744 1.11645 0.34391 0.42975 0.34407 1.13254 0.85915 0.97673 0.85741 1.16253 1.04336 1.16911 0.39164 0.23181 0.40936 1.16045 0.82959 0.95252 0.78023 0.80748 1.05175 0.83969 0.20827 0.15678 0.22521 1.17441 0.81381 0.75614 0.38752 0.88410 0.90850 0.77977 -0.20472 -0.16050 0.19573 1.17431 0.81399 0.70114 0.90402 0.86619 0.92877 0.82749 0.13684 0.24715 0.20644 1.17427 0.81389 0.74860 0.46613 0.93049 0.85765 0.84745 -0.13570 -0.01135 0.20793 1.17444 0.81384 0.76160 0.40383 0.90518 0.90621 0.74923 -0.18849 -0.08569 0.18273 1.17432 0.81395 0.74826 0.57397 0.94343 0.91164 0.77997 0.10361 0.07869 0.20935 1.17436 0.81400 0.75085 0.55900 0.93190 0.90699 0.78706 0.18443 0.11353 0.22157 1.17451 0.81389 0.75105 0.66128 0.96281 0.76203 0.80483 -0.01492 -0.03346 0.23017 1.17417 0.81430 0.72212 0.74339 0.87753 0.92716 0.93623 0.16434 0.21779 0.22551 1.17468 0.81391 0.80684 0.21547 0.82846 0.82971 0.76159 0.13382 0.07141 0.08666 1.17458 0.81352 0.78328 0.36729 0.78506 0.94644 0.80100 0.26808 0.13999 0.21219 0.50438 0.13927 0.50335 0.18222 0.51077 0.21793 0.50471 0.24469 0.51124 0.24922 0.50462 0.24340 0.49082 0.38618 0.47008 0.14179 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 Cl S O O N C C C C C C C C C C H H H H H H H H -0.033091 0.051524 -0.395208 -0.233638 -0.011971 0.465229 -0.806344 0.100633 0.377113 -0.337207 -0.443676 -0.112190 -0.802542 0.277455 -0.291430 0.356355 0.314429 0.271300 0.250605 0.239541 0.251981 0.123002 0.388131 0.00000 -3.97028397e-01 7.65965652e-01 1.75281439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0091 1.9469 0.4455 2.2377 -85.9353 -122.7432 -98.6248 -1.1729 5.0276 2.7436 16.4991 -20.3088 3.8097 -1.1729 5.0276 2.7436 -34.6854 7.6349 41.5574 -8.8915 -13.3735 41.5878 17.8129 -4.3367 2.6130 -2.9483 -2388.3769 -2487.0392 -546.7920 168.8142 120.2512 143.2092 207.3688 -20.8768 169.0383 -874.9885 -453.3275 -497.4116 54.8207 -2.0948 82.4830 0 -1448.257061 5.143E-9 1.887E-5 12.2666932,-15.0990825,2.8323893,-0.8719918,3.7378741,2.0397887 C01 [X(C10H8Cl1N1O2S1)] -0.3970284 0.7659657 0.1752814 @ -0.000002377 0.000033004 0.000000001 0.000004552 0.000013458 -0.000040689 -0.000009164 0.000029050 -0.000030688 -0.000009906 -0.000003971 -0.000005605 0.000008395 0.000044945 -0.000020773 -0.000016166 -0.000040578 -0.000015146 0.000001608 0.000010571 0.000032880 0.000005842 0.000023278 0.000007681 0.000002043 -0.000025834 0.000000413 0.000009351 0.000027395 0.000004109 -0.000023324 0.000024111 -0.000003595 0.000005272 -0.000040877 0.000018242 0.000034694 0.000015339 -0.000004403 0.000033304 -0.000017661 0.000034104 -0.000010815 -0.000056546 0.000010006 0.000000015 0.000007625 -0.000003910 -0.000006138 0.000003525 0.000002480 0.000004106 -0.000004236 0.000007423 -0.000007136 -0.000006520 0.000001080 -0.000009176 -0.000008218 0.000003351 -0.000008173 -0.000002860 -0.000003338 -0.000003005 -0.000009330 0.000006839 -0.000003802 -0.000015670 -0.000000464 233.63049999999987 AuxInfo=1/0/N:13,11,10,15,9,12,6,8,7,14,1,5,3,4,2/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,10.3,12.1,14.1/rA:23ClSOO1N1C3CC3C3C3C3C3CC3C2HHHHHHHH/rB:;;;;;s2s6;s6;s8;s6;s9;s1s10s11;s9;s3s4s7;s5s8;s7;s10;s11;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000261814 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.63049999999987 0 1 AuxInfo=1/0/N:13,11,10,15,9,12,6,8,7,14,1,5,3,4,2/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,10.3,12.1,14.1/rA:23ClSOO1N1C3CC3C3C3C3C3CC3C2HHHHHHHH/rB:;;;;;s2s6;s6;s8;s6;s9;s1s10s11;s9;s3s4s7;s5s8;s7;s10;s11;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15367.inp" -scrdir="/scratch/" chk=000261814-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000095 0.000041 0.083375 0.023886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.099806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.3840468858 182 416 182 62 62 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 23 23 23 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 0 233.63049999999987 AuxInfo=1/0/N:13,11,10,15,9,12,6,8,7,14,1,5,3,4,2/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,10.3,12.1,14.1/rA:23ClSOO1N1C3CC3C3C3C3C3CC3C2HHHHHHHH/rB:;;;;;s2s6;s6;s8;s6;s9;s1s10s11;s9;s3s4s7;s5s8;s7;s10;s11;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.151693 0.000000 6.769216 3.630899 0.000000 5.113438 3.360306 2.321500 0.000000 7.242984 4.378364 5.091015 6.065213 0.000000 4.098772 2.859146 3.579299 3.132108 3.584066 0.000000 5.335254 1.925938 2.394777 2.486159 3.647211 1.517590 0.000000 4.607628 3.685559 4.551145 4.524586 2.635752 1.431636 2.547424 0.000000 4.103015 4.899251 5.824042 5.523997 3.540688 2.495512 3.873805 1.430907 0.000000 2.780670 3.624494 4.247093 3.011866 4.926704 1.414934 2.558478 2.453673 2.863397 0.000000 2.782280 5.359332 6.234813 5.432324 4.889172 2.848624 4.365506 2.443201 1.412508 2.467731 0.000000 1.817867 4.812762 5.550847 4.335981 5.425254 2.428444 3.833978 2.789774 2.437419 1.404929 1.407894 0.000000 5.321261 6.029975 6.993260 6.962024 3.594596 3.883683 5.107626 2.562238 1.515053 4.378441 2.544804 3.832375 0.000000 5.558339 2.785070 1.393130 1.252207 4.961646 2.567616 1.522449 3.806706 5.003515 3.023326 5.228513 4.395501 6.328132 0.000000 6.046540 3.850180 4.661078 5.248881 1.196885 2.487815 2.901717 1.438999 2.466747 3.772483 3.751235 4.228716 2.894831 4.266499 0.000000 6.211135 2.413578 2.370582 3.326315 2.898371 2.171138 1.100307 2.657586 4.080276 3.447042 4.861223 4.588223 5.075871 2.142233 2.451238 0.000000 2.915741 3.666189 4.046543 2.291335 5.760050 2.179371 2.777796 3.449261 3.956452 1.093159 3.455732 2.179339 5.471495 2.730994 4.662378 3.805202 0.000000 2.905369 6.396299 7.291704 6.424568 5.712338 3.942164 5.459112 3.441521 2.177440 3.451215 1.093732 2.175468 2.757859 6.289916 4.639876 5.937513 4.348501 0.000000 6.005585 6.440069 6.921960 7.206720 3.345192 4.236166 5.311930 2.879752 2.174959 4.886450 3.280908 4.479580 1.105620 6.461180 2.867686 5.090192 5.958887 3.531810 0.000000 5.242350 6.912959 7.892211 7.667447 4.690152 4.667490 6.008584 3.478286 2.172439 4.889134 2.642300 4.046424 1.101855 7.155381 3.983784 6.078623 5.960006 2.392562 1.788003 0.000000 6.008229 5.909322 7.325926 7.367387 3.343914 4.235684 5.297369 2.879869 2.174529 4.887763 3.280958 4.480883 1.105601 6.664451 2.866208 5.191848 5.963447 3.531342 1.772945 1.788195 0.000000 5.346261 1.387316 4.069422 2.923269 5.432988 2.993634 2.463333 4.096468 5.081095 3.178478 5.168126 4.337533 6.383928 2.895976 4.681844 3.347459 2.920496 6.145140 6.934550 7.117858 6.380292 0.000000 7.142457 4.371914 0.996472 2.407035 6.073449 4.374352 3.270370 5.433659 6.642635 4.822964 6.923904 6.117768 7.857714 1.967219 5.629899 3.361565 4.437058 7.953386 7.780482 8.713065 8.246932 4.619508 0.000000 C10H8ClNO2S 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 0 233.63049999999987 AuxInfo=1/0/N:13,11,10,15,9,12,6,8,7,14,1,5,3,4,2/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,10.3,12.1,14.1/rA:23ClSOO1N1C3CC3C3C3C3C3CC3C2HHHHHHHH/rB:;;;;;s2s6;s6;s8;s6;s9;s1s10s11;s9;s3s4s7;s5s8;s7;s10;s11;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5236261 0.3754465 0.2567850 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= 6555 NPrTT= 32722 LenC2= 5853 LenP2D= 19183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.95D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1447.99103451698 -1447.91923867770 0.071795839279 -1448.12036798201 -0.201129304309 -1448.10931183539 0.011056146623 -1448.23873148791 -0.129419652522 -1448.25406487046 -0.015333382549 -1448.25652367563 -0.002458805167 -1448.25695201491 -0.000428339280 -1448.25701147968 -0.000059464774 -1448.25701483763 -0.000003357943 -1448.25703002371 -0.000015186079 -1448.25703013666 -0.000000112958 -1448.25703014982 -0.000000013156 -1448.25703032563 -0.000000175806 -1448.25703036907 -0.000000043447 -1448.25703037049 -0.000000001422 -1448.25703037070 -0.000000000206 -1448.25703037071 -0.000000000014 -1448.25703037074 -0.000000000021 -1448.25703037 19 1.443028177012e+03 -5.665976927842e+03 1.649307673574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740749. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 4.03D+02 1.02D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 1.52D+02 2.40D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 8.38D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 9.39D-04 4.50D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 2.05D-07 4.95D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 3.22D-11 6.83D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 8.08D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.214 18.964 181.152 1.783 -5.560 93.827 309.758 80.688 394.138 3.306 -22.276 161.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.800S Thu Mar 8 07:33:41 2018 -100.72233 -88.10922 -18.83606 -18.79263 -14.03229 -10.06790 -9.99457 -9.98422 -9.97087 -9.97003 -9.96467 -9.96329 -9.94383 -9.94118 -9.91709 -9.20132 -7.71066 -7.02715 -7.01346 -7.01282 -5.73414 -5.72957 -5.71885 -1.04362 -0.96329 -0.85725 -0.83888 -0.80093 -0.77399 -0.72613 -0.71196 -0.66247 -0.65672 -0.60787 -0.58225 -0.54740 -0.51814 -0.49428 -0.45903 -0.44962 -0.43870 -0.43306 -0.41413 -0.40774 -0.40085 -0.38297 -0.37737 -0.36679 -0.36272 -0.35403 -0.35314 -0.34282 -0.32916 -0.31609 -0.31068 -0.29943 -0.29435 -0.28660 -0.26474 -0.25528 -0.24201 -0.22736 -0.10938 -0.09056 -0.07052 -0.03306 -0.03126 -0.01262 0.00057 0.01002 0.02761 0.07063 0.08405 0.09018 0.10668 0.11503 0.12214 0.13247 0.13794 0.15312 0.15480 0.16884 0.19158 0.20620 0.21463 0.22171 0.22521 0.23364 0.23735 0.25415 0.27590 0.28597 0.29085 0.30565 0.31355 0.31881 0.33629 0.34137 0.35782 0.36692 0.37125 0.37395 0.38374 0.38881 0.39829 0.41281 0.41402 0.43221 0.43848 0.44912 0.46204 0.46787 0.46992 0.48626 0.49600 0.52362 0.53880 0.54214 0.55447 0.57371 0.58312 0.60095 0.60658 0.62070 0.63550 0.65322 0.67017 0.68252 0.70288 0.72321 0.72461 0.76144 0.76576 0.78753 0.82033 0.82960 0.84849 0.86236 0.88462 0.89675 0.90837 0.92778 0.96916 0.97649 1.01618 1.05308 1.06744 1.07573 1.08533 1.13147 1.14622 1.18813 1.23426 1.27756 1.28519 1.37001 1.40662 1.57595 1.66637 5.10813 5.12911 5.13702 5.85787 5.89234 5.89292 7.34254 8.80639 22.24789 22.40551 22.49021 22.57690 22.59682 22.61148 22.62902 22.67394 22.67549 22.76573 31.48262 41.42551 41.50605 191.56847 217.71001 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 Cl S O O N C C C C C C C C C C H H H H H H H H -0.033089 0.051551 -0.395177 -0.233584 -0.011962 0.465364 -0.806355 0.100501 0.377115 -0.337314 -0.443712 -0.112167 -0.802497 0.277332 -0.291344 0.356355 0.314468 0.271318 0.250578 0.239529 0.251960 0.122998 0.388132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O N C C C C C C C C C C -0.033089 0.174549 -0.007045 -0.233584 -0.011962 0.465364 -0.450000 0.100501 0.377115 -0.022846 -0.172393 -0.112167 -0.060430 0.277332 -0.291344 0.00000 -6.96546264e-01 -4.34230041e-01 -3.18638450e-01 1.70214379e+02 1.89637906e+01 1.81152229e+02 1.78342431e+00 -5.56049434e+00 9.38273913e+01 -8.6114 -5.9354 -2.9343 -0.0009 0.0006 0.0010 24.5898 38.4813 68.6222 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 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 24.5160 38.4580 68.6202 86.9465 88.8746 106.6756 125.5896 163.6868 184.8879 228.5185 235.5166 236.7273 266.0132 270.7344 325.2193 336.6054 406.2730 481.1115 495.7526 531.9742 544.2049 580.5548 588.8881 595.3529 619.7982 657.4311 689.2657 747.3415 764.7988 842.4431 869.4243 884.9581 914.6467 924.1957 975.7094 1025.3102 1046.3469 1060.7045 1097.3274 1179.1260 1216.6284 1235.7771 1263.1343 1268.3919 1348.5639 1373.5563 1402.0267 1415.5232 1441.5505 1464.6897 1476.2797 1571.4284 1587.0074 1650.9261 2168.6389 2423.9091 2987.4058 3065.6716 3092.8782 3102.1767 3165.7937 3169.8457 3509.1286 9.1629 7.5880 7.2711 11.5762 1.0362 11.1042 11.3861 5.5742 4.2250 4.1554 3.0909 1.8643 4.1706 3.7653 8.1131 17.7874 4.8229 7.0880 5.7075 3.9052 4.4320 3.8917 3.5935 4.1738 4.5584 1.8552 2.8386 6.9781 4.2969 3.5726 4.6767 1.3602 2.0287 1.5160 2.8271 2.1072 1.5537 2.1656 2.0809 3.1110 1.2420 1.4306 1.4384 3.4340 3.4034 3.2347 1.4429 2.3247 2.8560 1.0437 1.1892 8.7506 6.0745 8.3159 12.6290 1.0381 1.0378 1.0971 1.0856 1.0994 1.0929 1.0933 1.0640 0.0032 0.0066 0.0202 0.0516 0.0048 0.0745 0.1058 0.0880 0.0851 0.1279 0.1010 0.0616 0.1739 0.1626 0.5056 1.1874 0.4690 0.9666 0.8265 0.6511 0.7733 0.7728 0.7342 0.8716 1.0317 0.4724 0.7946 2.2963 1.4808 1.4939 2.0828 0.6276 0.9999 0.7629 1.5857 1.3051 1.0022 1.4356 1.4763 2.5484 1.0831 1.2872 1.3521 3.2551 3.6468 3.5956 1.6711 2.7444 3.4968 1.3192 1.5270 12.7315 9.0140 13.3542 34.9941 3.5937 5.4570 6.0753 6.1186 6.2336 6.4535 6.4727 7.7198 0.0645 3.6833 2.3022 0.9799 0.8402 1.8904 1.6978 0.8330 0.6704 0.9139 9.1679 22.8406 5.5705 0.5528 5.2700 1.9829 1.8145 0.1112 4.6783 29.5611 1.1940 23.4847 44.9040 28.7251 15.3220 127.4391 12.8639 8.6487 7.0943 16.8935 35.0371 17.7040 5.5421 9.5392 21.9075 45.8221 7.2544 264.5787 4.1191 11.5814 4.8617 1.0985 9.7362 37.5982 59.8430 19.1363 23.2281 4.5983 12.2148 16.9873 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