Gaussian 09 GINC-KIMIK2033 CBGUSER 000207280 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.15729999999996 0 1 AuxInfo=1/0/N:6,7,9,4,10,3,8,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.2/rA:23SN2CCC3CCC3CC3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5;s8;s1s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22060.inp" -scrdir="/scratch/" chk=000207280.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 000207280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 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 (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 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 5 10 8 10 4 6 7 11 5 12 13 8 14 15 16 17 18 19 9 20 21 22 23 1.7506 1.7763 1.4221 1.3067 1.5506 1.5319 1.5337 1.1189 1.4763 1.1118 1.1123 1.3723 1.0954 1.0945 1.0971 1.095 1.0952 1.0961 1.4835 1.0987 1.1008 1.1028 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 4 4 4 6 6 7 3 3 3 5 5 12 1 1 4 3 3 3 14 14 15 3 3 3 17 17 18 2 2 5 8 8 8 20 20 21 1 1 2 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 6 7 11 7 11 11 5 12 13 12 13 13 4 8 8 14 15 16 15 16 16 17 18 19 18 19 19 5 9 9 20 21 22 21 22 22 2 23 23 90.3949 112.5656 111.1085 109.6631 108.4768 110.7107 108.4092 108.3944 112.7161 109.4124 109.3774 110.2894 109.9751 104.7643 120.1251 109.41 130.4648 111.2337 111.973 111.1384 107.352 107.3235 107.593 111.7008 111.9131 111.0175 107.6167 107.2375 107.105 114.944 117.8168 127.2356 111.8077 110.9106 111.5014 108.0052 107.617 106.7747 112.6855 121.2759 126.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 10 10 8 8 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 3 3 12 12 13 13 1 1 4 4 2 2 2 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 5 5 10 10 8 8 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 4 8 2 23 5 9 1 23 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 8 1 8 1 8 2 9 2 9 20 21 22 20 21 22 -179.8787 0.0191 -0.0237 -179.9622 -0.0063 179.3538 0.0212 179.9561 -67.3818 169.5177 55.2895 169.9004 46.7998 -67.4283 51.6902 -71.4104 174.3614 176.7671 -63.1138 57.2469 -61.1217 58.9974 179.3581 57.6546 177.7737 -61.8655 -60.2981 60.4449 -179.9396 176.7487 -62.5084 57.1072 57.9633 178.7062 -61.6782 -76.6524 103.4743 45.958 -133.9154 161.0119 -18.8615 -0.0117 -179.3008 179.8721 0.583 140.4643 -98.9198 19.9342 -40.2645 80.3514 -160.7946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 4095 NPrTT= 19949 LenC2= 3922 LenP2D= 13473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.40D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00103 0.00270 0.00308 0.00328 0.01464 0.01646 0.01936 0.02956 0.03552 0.04059 0.04733 0.04773 0.05023 0.05420 0.05446 0.05452 0.05523 0.05566 0.07168 0.07513 0.09699 0.12390 0.14567 0.15248 0.15659 0.15998 0.16011 0.16021 0.16028 0.16083 0.16145 0.16193 0.16590 0.16920 0.19597 0.22342 0.24013 0.24351 0.26824 0.27371 0.28146 0.29323 0.29573 0.30784 0.31709 0.32421 0.32480 0.33441 0.33714 0.34057 0.34090 0.34203 0.34238 0.34243 0.34286 0.34843 0.35231 0.35567 0.36360 0.45031 0.50462 0.63231 RFO step: Lambda=-3.02956608D-08. 1 2 3 0.00170584 0.00000140 0.00000000 0.00000117 0.00000031 0.00000031 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 A38 A39 A40 A41 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 3.44131 3.44584 2.67239 2.48756 2.95232 2.91923 2.92120 2.09809 2.84515 2.09523 2.09284 2.63308 2.08904 2.09325 2.08777 2.09069 2.09261 2.08889 2.84944 2.08188 2.08770 2.08826 2.05911 1.52393 1.96220 1.94417 1.91757 1.87680 1.94223 1.88989 1.89101 2.00399 1.89248 1.89156 1.91708 1.89610 1.85695 2.08650 1.91937 2.27731 1.93556 1.92975 1.94325 1.88100 1.88716 1.88499 1.94683 1.93362 1.93670 1.88256 1.88313 1.87841 2.01541 2.05072 2.21705 1.95687 1.92453 1.92481 1.89376 1.89095 1.87041 2.00387 2.09396 2.18536 3.13797 0.00022 -0.00009 -3.14017 0.00026 -3.13872 -0.00007 3.13992 -1.08926 3.04281 1.03390 3.03350 0.88239 -1.12652 0.97888 -1.17223 3.10204 3.09509 -1.10261 0.99292 -1.04172 1.04376 3.13929 1.03481 3.12030 -1.06736 -1.01792 1.07951 -3.11816 3.10372 -1.08204 1.00348 1.02785 3.12529 -1.07239 -1.12695 2.00989 1.01096 -2.13538 3.03555 -0.11079 -0.00032 3.13837 -3.13752 0.00117 -3.12360 -1.01145 1.05081 0.02094 2.13310 -2.08783 -0.00003 0.00005 -0.00003 -0.00005 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00008 -0.00001 -0.00001 0.00009 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 -0.00008 -0.00004 0.00000 0.00005 0.00002 -0.00001 -0.00005 -0.00013 0.00000 0.00001 0.00001 0.00004 0.00008 0.00001 0.00000 -0.00005 -0.00009 0.00010 0.00003 -0.00005 0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00004 0.00001 0.00000 -0.00009 0.00008 -0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00004 0.00004 0.00002 -0.00006 0.00000 0.00003 0.00002 0.00015 0.00009 0.00021 -0.00007 -0.00020 -0.00003 0.00007 0.00007 0.00004 0.00015 0.00014 -0.00006 0.00005 0.00004 -0.00002 -0.00002 -0.00006 -0.00010 -0.00010 -0.00014 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 0.00014 0.00015 0.00004 0.00004 0.00005 -0.00057 -0.00060 -0.00062 -0.00066 -0.00059 -0.00062 -0.00007 -0.00020 -0.00004 -0.00017 0.00124 0.00122 0.00119 0.00137 0.00135 0.00132 -0.00007 0.00018 -0.00006 -0.00008 -0.00007 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00007 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00009 -0.00002 0.00002 -0.00006 -0.00003 0.00001 -0.00007 -0.00001 0.00011 0.00007 -0.00018 0.00010 0.00008 0.00001 -0.00009 -0.00006 0.00002 -0.00005 -0.00001 0.00005 0.00006 0.00006 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00007 0.00005 0.00002 -0.00008 0.00000 0.00007 -0.00005 0.00003 -0.00007 0.00003 0.00004 -0.00014 0.00004 -0.00011 0.00020 -0.00011 0.00007 0.00015 -0.00018 -0.00016 -0.00019 -0.00036 -0.00012 -0.00015 -0.00032 -0.00013 -0.00017 -0.00034 -0.00071 -0.00075 -0.00069 -0.00072 -0.00076 -0.00070 -0.00076 -0.00080 -0.00075 -0.00050 -0.00049 -0.00052 -0.00055 -0.00054 -0.00057 -0.00048 -0.00047 -0.00050 -0.00116 -0.00139 -0.00117 -0.00140 -0.00112 -0.00134 0.00003 -0.00018 0.00023 0.00003 0.00068 0.00073 0.00072 0.00089 0.00094 0.00093 -0.00013 0.00021 -0.00005 -0.00004 -0.00007 0.00001 0.00000 0.00000 0.00011 -0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00005 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00006 0.00000 0.00009 -0.00006 -0.00001 0.00005 -0.00002 -0.00008 0.00013 0.00003 0.00003 -0.00006 -0.00003 -0.00004 -0.00006 0.00000 0.00006 0.00007 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00015 0.00013 0.00000 -0.00009 0.00003 0.00008 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00014 0.00007 -0.00009 0.00034 -0.00002 0.00028 0.00008 -0.00038 -0.00019 -0.00012 -0.00029 -0.00008 -0.00001 -0.00018 -0.00019 -0.00012 -0.00030 -0.00073 -0.00077 -0.00075 -0.00082 -0.00086 -0.00084 -0.00074 -0.00078 -0.00076 -0.00052 -0.00050 -0.00053 -0.00041 -0.00040 -0.00043 -0.00044 -0.00043 -0.00045 -0.00173 -0.00199 -0.00180 -0.00205 -0.00170 -0.00196 -0.00005 -0.00038 0.00019 -0.00014 0.00192 0.00195 0.00191 0.00226 0.00229 0.00225 3.44119 3.44605 2.67234 2.48752 2.95225 2.91924 2.92120 2.09809 2.84525 2.09521 2.09280 2.63313 2.08903 2.09326 2.08777 2.09068 2.09262 2.08888 2.84944 2.08182 2.08768 2.08831 2.05910 1.52391 1.96220 1.94412 1.91756 1.87683 1.94217 1.88989 1.89110 2.00393 1.89247 1.89161 1.91706 1.89601 1.85708 2.08653 1.91940 2.27725 1.93553 1.92971 1.94320 1.88100 1.88722 1.88506 1.94685 1.93361 1.93668 1.88257 1.88314 1.87841 2.01543 2.05057 2.21719 1.95687 1.92444 1.92484 1.89384 1.89094 1.87041 2.00384 2.09400 2.18534 3.13783 0.00029 -0.00018 -3.13983 0.00024 -3.13844 0.00001 3.13954 -1.08945 3.04269 1.03360 3.03343 0.88238 -1.12670 0.97869 -1.17236 3.10174 3.09436 -1.10337 0.99217 -1.04254 1.04291 3.13846 1.03408 3.11952 -1.06812 -1.01843 1.07901 -3.11869 3.10331 -1.08243 1.00305 1.02742 3.12486 -1.07284 -1.12868 2.00791 1.00916 -2.13744 3.03385 -0.11275 -0.00037 3.13799 -3.13733 0.00103 -3.12168 -1.00949 1.05272 0.02320 2.13539 -2.08559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.007552 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.369598e-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 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 5 10 8 10 4 6 7 11 5 12 13 8 14 15 16 17 18 19 9 20 21 22 23 1.8211 1.8235 1.4142 1.3164 1.5623 1.5448 1.5458 1.1103 1.5056 1.1088 1.1075 1.3934 1.1055 1.1077 1.1048 1.1063 1.1074 1.1054 1.5079 1.1017 1.1048 1.1051 1.0896 -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 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 5 8 4 4 4 6 6 7 3 3 3 5 5 12 1 1 4 3 3 3 14 14 15 3 3 3 17 17 18 2 2 5 8 8 8 20 20 21 1 1 2 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 6 7 11 7 11 11 5 12 13 12 13 13 4 8 8 14 15 16 15 16 16 17 18 19 18 19 19 5 9 9 20 21 22 21 22 22 2 23 23 87.3147 112.4258 111.3926 109.8688 107.5328 111.2815 108.2826 108.3471 114.8201 108.4311 108.3781 109.8404 108.6384 106.3954 119.5474 109.9719 130.4802 110.8993 110.5665 111.3403 107.7733 108.1261 108.0021 111.5449 110.7881 110.9648 107.8629 107.8951 107.625 115.4744 117.4976 127.0278 112.1206 110.2676 110.2834 108.5043 108.3435 107.1667 114.8131 119.9749 125.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 10 10 8 8 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 3 3 12 12 13 13 1 1 4 4 2 2 2 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 5 5 10 10 8 8 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 4 8 2 23 5 9 1 23 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 8 1 8 1 8 2 9 2 9 20 21 22 20 21 179.7925 0.0128 -0.005 -179.9186 0.0152 -179.8352 -0.0043 179.9041 -62.41 174.3402 59.2379 173.807 50.5573 -64.545 56.0857 -67.164 177.7337 177.3357 -63.1748 56.8901 -59.6862 59.8033 179.8682 59.2905 178.78 -61.1551 -58.3224 61.8516 -178.6574 177.8299 -61.9961 57.4949 58.8917 179.0658 -61.4432 -64.5693 115.1585 57.9237 -122.3485 173.9245 -6.3477 -0.0185 179.8152 -179.7666 0.0672 -178.9693 -57.9516 60.2067 1.1999 122.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.15729999999996 AuxInfo=1/0/N:6,7,9,4,10,3,8,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.2/rA:23SN2CCC3CCC3CC3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5;s8;s1s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.579322 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22735 0.97764 1.00739 1.08497 0.85492 1.79454 1.79833 1.80444 0.21051 0.21009 0.20970 0.66116 0.70843 0.77907 0.40109 0.46448 0.79271 1.15980 0.83032 0.89192 0.73044 1.05236 0.97509 0.88899 0.24648 -0.03422 0.28671 1.17436 0.81419 0.72831 0.52975 0.85247 0.89869 0.85248 0.00345 0.13460 0.01170 1.17424 0.81414 0.72105 0.68324 0.85881 0.92604 0.90158 0.06591 0.21584 0.14678 1.17434 0.81389 0.74303 0.60657 0.93580 0.82987 0.85070 0.03400 -0.01449 0.29611 1.17422 0.81430 0.72572 0.68917 0.93107 0.90184 0.88978 0.24169 0.18982 0.16611 1.17423 0.81430 0.72683 0.68450 0.88088 0.92244 0.91702 0.15188 0.23331 0.21803 1.17439 0.81402 0.76378 0.30546 0.83342 0.91341 0.82950 0.06521 -0.14514 0.17398 1.17415 0.81430 0.72487 0.70602 0.94508 0.87560 0.93294 0.23546 0.15815 0.22660 1.17444 0.81414 0.78105 0.57184 0.88039 0.90234 0.81976 0.17242 0.11439 0.25254 0.51266 0.27367 0.50949 0.26479 0.50896 0.26754 0.51495 0.26500 0.51499 0.28259 0.51431 0.24559 0.51586 0.26483 0.51492 0.27119 0.51472 0.26148 0.51259 0.25131 0.50987 0.25108 0.50619 0.23729 0.50956 0.21976 2.1646 0.1963 -0.4155 2.2128 -72.0135 -65.5312 -70.0599 3.2806 0.4788 -0.7260 -2.8120 3.6703 -0.8584 3.2806 0.4788 -0.7260 10.1840 34.9710 17.2238 -12.8831 -6.9000 4.5996 3.4127 11.7160 6.9285 0.5788 -1742.4645 -663.0620 -296.5402 -7.3601 -2.2256 -45.4904 -74.2631 -23.6095 -71.5097 -349.7526 -332.6336 -163.0277 -27.0090 -12.5986 -29.6002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:6,7,9,4,10,3,8,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.2/rA:23SN2CCC3CCC3CC3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5;s8;s1s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659410 0.000000 3.457072 4.791296 0.000000 2.878757 3.839270 1.562298 0.000000 1.821065 2.374102 2.585017 1.505587 0.000000 4.110990 4.814166 1.544788 2.566664 3.117834 0.000000 4.803843 6.219534 1.545830 2.544005 3.915062 2.551352 0.000000 2.644069 1.414168 3.716418 2.632875 1.393367 3.801505 5.041155 0.000000 4.128617 2.498519 4.357119 3.279333 2.597224 4.178595 5.462719 1.507861 0.000000 1.823460 1.316362 4.774969 3.993200 2.515978 5.001842 6.230770 2.270022 3.653758 0.000000 3.010365 4.865481 1.110261 2.172218 2.787194 2.166825 2.168581 4.045317 4.982727 4.548945 0.000000 3.093661 4.426585 2.182984 1.108750 2.151570 3.509793 2.687357 3.340381 4.046633 4.413498 2.532449 0.000000 3.810720 4.146539 2.181359 1.107484 2.135206 2.784316 2.800531 2.766572 2.858998 4.609079 3.081114 1.774555 0.000000 4.835326 5.738912 2.197002 3.532561 4.111364 1.105472 2.809037 4.835858 5.241487 5.806318 2.509636 4.356035 3.809382 0.000000 4.856843 5.124078 2.194453 2.845859 3.525297 1.107703 2.805809 3.961144 3.924823 5.561148 3.095418 3.814142 2.610291 1.787919 0.000000 3.622738 4.012564 2.202066 2.805946 2.776513 1.104799 3.519627 3.212717 3.722265 4.211664 2.528077 3.838209 3.115908 1.789575 1.789975 0.000000 4.873802 6.550240 2.206735 2.792044 4.178806 3.522139 1.106345 5.416919 5.950575 6.444692 2.519177 2.471238 3.171592 3.818863 3.833195 4.379964 0.000000 5.458037 6.480914 2.197936 2.809886 4.250164 2.827018 1.107364 5.177135 5.289600 6.702358 3.098464 3.030538 2.612009 3.192602 2.628481 3.838409 1.789370 0.000000 5.463986 6.987136 2.198691 3.516966 4.761512 2.792967 1.105391 5.879986 6.325112 6.924526 2.526630 3.718326 3.812925 2.596390 3.136781 3.815207 1.788142 1.785891 0.000000 4.524493 3.436446 3.932053 2.893956 2.763410 3.806819 4.797238 2.176788 1.101681 4.446014 4.748557 3.653079 2.153243 4.876851 3.345071 3.639627 5.308898 4.452793 5.686838 0.000000 4.695051 2.781595 5.296445 4.046916 3.315363 5.252838 6.330364 2.155978 1.104761 3.997792 5.896439 4.620356 3.590330 6.328073 4.974918 4.811616 6.704935 6.112484 7.258020 1.790741 0.000000 4.688421 2.797711 4.818391 4.020897 3.302241 4.280830 5.980517 2.156405 1.105062 4.006584 5.431724 4.922605 3.616442 5.244456 3.966835 3.675381 6.613647 5.792531 6.720396 1.789174 1.778292 0.000000 2.549059 2.138740 5.731784 5.036069 3.583843 5.931080 7.193310 3.316599 4.617512 1.089633 5.379151 5.391116 5.692400 6.649870 6.549804 5.084325 7.372792 7.727132 7.831494 5.479009 4.856196 4.868658 0.000000 1.7581730 0.7563834 0.6100197 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= 132 132 132 132 132 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 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= 4095 NPrTT= 19949 LenC2= 3907 LenP2D= 13370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.62D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -764.558386438802 -764.535318210720 0.023068228083 -764.757432579413 -0.222114368693 -764.793690515333 -0.036257935920 -764.857808646300 -0.064118130967 -764.858483953963 -0.000675307663 -764.858834348506 -0.000350394543 -764.858925082225 -0.000090733719 -764.858927129956 -0.000002047731 -764.858981926022 -0.000054796066 -764.858982046953 -0.000000120931 -764.858981993436 0.000000053517 -764.858982070349 -0.000000076913 -764.858982075392 -0.000000005043 -764.858982075427 -0.000000000035 -764.858982075434 -0.000000000008 -764.858982075434 0.000000000000 -764.858982075 17 7.623680082833e+02 -3.030805347228e+03 8.868672008199e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.51601403e-01 7.72367748e-02 -1.63489606e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010005112 -0.042869539 -0.011076983 -0.003222682 0.020776292 0.005018509 0.004796142 -0.003791307 -0.001051679 0.011024693 0.005310194 -0.009282245 -0.002088139 0.006505895 -0.002797447 -0.003827002 -0.003270009 0.004633411 0.002665390 -0.003401222 0.001376109 -0.024421310 -0.000493594 0.009708615 0.000778867 0.014469455 0.002723678 -0.001172841 -0.000923597 0.000200105 -0.000095963 0.005342602 -0.002048763 0.000139036 -0.000637099 0.002629116 -0.000372933 -0.002220375 0.002864326 0.004621012 -0.002481994 0.004198669 0.002268397 0.007507350 -0.003401498 -0.005031848 -0.000492034 0.002304722 0.000232854 -0.004238162 -0.006179347 -0.000113262 0.007679408 -0.001777535 0.004321567 -0.001747953 0.004609011 0.003026592 0.001756230 0.000025555 0.000370281 0.003381869 -0.003079969 -0.000478258 -0.003398854 -0.000383956 -0.003425704 -0.002763558 0.000787595 0.042869539 0.007860797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.865905989382 -764.866034656608 -0.000128667227 -764.866152485962 -0.000117829354 -764.866149999364 0.000002486598 -764.866152914157 -0.000002914793 -764.866152929262 -0.000000015105 -764.866152950256 -0.000000020994 -764.866152952302 -0.000000002046 -764.866152952470 -0.000000000168 -764.866152952489 -0.000000000019 -764.866152952 10 7.618822486080e+02 -3.011013447327e+03 8.772930006715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 O O O O O O O O O O O O O O O O O O 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 -88.115787 -14.004831 -9.955080 -9.940175 -9.939755 -9.912613 -9.910341 -9.895613 -9.886361 -9.881808 -7.717414 -5.738783 -5.734724 -5.729517 -0.883843 -0.752692 -0.715588 -0.703511 -0.640017 -0.615556 -0.604897 -0.536357 -0.502331 -0.483399 -0.439163 -0.408494 -0.395144 -0.390259 -0.380651 -0.376355 -0.348934 -0.340537 -0.339311 -0.335866 -0.328309 -0.311710 -0.299552 -0.293238 -0.284113 -0.243060 -0.221072 -0.208388 -0.058623 -0.010625 0.011355 0.047447 0.083540 0.090309 0.107645 0.116377 0.122343 0.133374 0.139398 0.145711 0.150814 0.158543 0.172419 0.175750 0.184920 0.194573 0.196809 0.210110 0.211865 0.214871 0.240024 0.245856 0.260886 0.269613 0.272156 0.286135 0.299056 0.309054 0.319190 0.327107 0.341876 0.355232 0.364268 0.383812 0.392992 0.412310 0.419979 0.423651 0.442545 0.458125 0.463962 0.476002 0.489878 0.522991 0.543395 0.562685 0.574117 0.591538 0.611798 0.635761 0.675795 0.726314 0.731942 0.811428 0.826062 0.852442 0.884430 0.938732 0.966135 0.977922 0.998136 1.026271 1.048744 1.087460 1.099436 1.108797 1.122279 1.126269 1.142506 1.170474 1.222923 1.247561 1.266846 1.308187 1.392533 1.436402 5.096730 5.120637 5.222865 7.420683 22.379675 22.464250 22.523123 22.621132 22.635902 22.645794 22.666415 22.719829 31.506742 191.675448 121.095895 22.046429 15.954607 15.956237 15.955006 15.957001 15.960230 15.955923 15.957082 15.957071 18.391912 17.454810 17.459671 17.469444 1.848743 1.576409 1.935096 1.587609 1.618259 1.342530 1.514378 1.608024 1.443552 1.496872 1.132051 1.040851 1.083935 1.200454 1.425290 1.056106 1.383757 1.041320 1.186371 1.204648 1.174715 1.660993 1.281033 1.282289 1.171965 1.788390 1.965702 1.318467 1.763714 1.981254 1.737783 2.132723 1.193366 1.054424 1.028105 1.130062 1.145693 0.945125 1.344240 1.101824 1.081674 1.070790 1.120319 0.911279 1.145703 1.195517 1.197265 1.481228 1.361257 1.472226 1.594261 1.253903 1.466551 1.378008 1.358761 1.413247 1.478293 1.180709 1.316881 1.455179 1.601316 1.383509 2.106206 1.425789 2.155298 2.208074 1.846473 2.067758 2.358370 2.991092 2.404672 2.366352 2.194306 2.624678 1.785261 3.225753 1.871333 2.222268 2.119989 2.200005 2.225637 2.207954 2.558963 2.423676 2.833235 3.110097 2.913062 2.852070 3.147547 3.020870 2.718982 2.638328 2.726540 2.589863 2.807549 2.728090 2.762049 2.607426 2.657063 2.732209 2.927592 2.602668 2.583394 2.722989 3.576633 3.162990 13.842081 13.892515 13.872856 29.768989 57.410704 57.400325 57.415028 57.399394 57.398885 57.392606 57.373957 57.390732 80.070317 495.253209 7.618822486080D+02 PT1866.100S 2017-11-13T23:48:18.000+01:00 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 S N C C C C C C C C H H H H H H H H H H H H H 0.272150 -0.027877 -0.000010 -0.507633 -0.269828 -0.723713 -0.723420 0.271974 -0.793158 -0.483308 0.213675 0.225721 0.223498 0.220053 0.202419 0.240099 0.219308 0.213892 0.223803 0.236100 0.239055 0.256520 0.270682 0.00000 -9.91261 -9.91034 -9.89561 -9.88636 -9.88181 -7.71741 -5.73878 -5.73472 -5.72952 -0.88384 -0.75269 -0.71559 -0.70351 -0.64002 -0.61556 -0.60490 -0.53636 -0.50233 -0.48340 -0.43916 -0.40849 -0.39514 -0.39026 -0.38065 -0.37635 -0.34893 -0.34054 -0.33931 -0.33587 -0.32831 -0.31171 -0.29955 -0.29324 -0.28411 -0.24306 -0.22107 -0.20839 -0.05862 -0.01063 0.01136 0.04745 0.08354 0.09031 0.10764 0.11638 0.12234 0.13337 0.13940 0.14571 0.15081 0.15854 0.17242 0.17575 0.18492 0.19457 0.19681 0.21011 0.21187 0.21487 0.24002 0.24586 0.26089 0.26961 0.27216 0.28614 0.29906 0.30905 0.31919 0.32711 0.34188 0.35523 0.36427 0.38381 0.39299 0.41231 0.41998 0.42365 0.44255 0.45813 0.46396 0.47600 0.48988 0.52299 0.54340 0.56268 0.57412 0.59154 0.61180 0.63576 0.67579 0.72631 0.73194 0.81143 0.82606 0.85244 0.88443 0.93873 0.96614 0.97792 0.99814 1.02627 1.04874 1.08746 1.09944 1.10880 1.12228 1.12627 1.14251 1.17047 1.22292 1.24756 1.26685 1.30819 1.39253 1.43640 5.09673 5.12064 5.22286 7.42068 22.37967 22.46425 22.52312 22.62113 22.63590 22.64579 22.66642 22.71983 31.50674 191.67545 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11579 -14.00483 -9.95508 -9.94018 -9.93976 -9.91261 -9.91034 -9.89561 -9.88636 -9.88181 -7.71741 -5.73878 -5.73472 -5.72952 -0.88384 -0.75269 -0.71559 -0.70351 -0.64002 -0.61556 -0.60490 -0.53636 -0.50233 -0.48340 -0.43916 -0.40849 -0.39514 -0.39026 -0.38065 -0.37635 -0.34893 -0.34054 -0.33931 -0.33587 -0.32831 -0.31171 -0.29955 -0.29324 -0.28411 -0.24306 -0.22107 -0.20839 -0.05862 -0.01063 0.01136 0.04745 0.08354 0.09031 0.10764 0.11638 0.12234 0.13337 0.13940 0.14571 0.15081 0.15854 0.17242 0.17575 0.18492 0.19457 0.19681 0.21011 0.21187 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74107 1.22730 0.97834 1.00722 1.08668 0.87103 1.79384 1.79656 1.80477 0.21087 0.21063 0.20997 0.64770 0.68175 0.77822 0.42794 0.48022 0.82469 1.15981 0.83031 0.89298 0.73612 1.06264 0.97447 0.87532 0.23817 -0.04990 0.28622 1.17438 0.81420 0.72749 0.53917 0.84472 0.90210 0.84785 0.00919 0.15021 0.00812 1.17428 0.81414 0.72243 0.67647 0.84721 0.92112 0.90285 0.07812 0.19738 0.15253 1.17448 0.81390 0.74188 0.62905 0.92289 0.79362 0.83301 0.04186 -0.01137 0.30843 1.17426 0.81433 0.72470 0.69512 0.92543 0.90205 0.87565 0.23314 0.19984 0.15012 1.17427 0.81432 0.72523 0.69436 0.87548 0.91418 0.91130 0.15381 0.22656 0.21737 1.17442 0.81406 0.76331 0.34001 0.83306 0.90722 0.81870 0.06557 -0.16516 0.19582 1.17418 0.81432 0.72606 0.70635 0.93750 0.86295 0.93455 0.21399 0.15589 0.22404 1.17452 0.81413 0.78072 0.58616 0.86465 0.89284 0.80564 0.17967 0.10434 0.26118 0.51600 0.27578 0.51020 0.26571 0.51092 0.28179 0.51113 0.27515 0.50973 0.29263 0.51021 0.25374 0.51130 0.27426 0.51013 0.28269 0.51077 0.26825 0.51178 0.27199 0.50674 0.24839 0.50686 0.24907 0.50714 0.22879 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 S N C C C C C C C C H H H H H H H H H H H H H 0.221201 -0.006142 -0.017413 -0.486515 -0.247743 -0.694640 -0.706877 0.252980 -0.749838 -0.463859 0.208217 0.224086 0.207292 0.213715 0.197642 0.236054 0.214443 0.207174 0.220979 0.216235 0.244863 0.244074 0.264071 0.00000 7.96661006e-01 1.07942174e-01 -1.20279885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0249 0.2744 -0.3057 2.0662 -71.7793 -65.4512 -70.3773 3.0061 -0.1647 -0.9827 -2.5767 3.7514 -1.1747 3.0061 -0.1647 -0.9827 9.7511 36.5836 11.3437 -13.1106 -7.0292 3.5186 2.0989 11.4445 4.9197 2.0384 -1813.7167 -687.1099 -289.6257 8.7148 -12.1233 -26.7737 -37.4367 -34.7072 -31.8717 -365.1799 -341.3689 -167.2095 -22.0861 -14.6171 -23.7551 0 -764.866153 9.943E-9 1.865E-5 -1.9157217,2.7890602,-0.8733385,2.2349275,-0.1224495,-0.7306346 C01 [X(C8H13N1S1)] 0.796661 0.1079422 -0.1202799 @ 0.000056457 0.000008804 -0.000001538 0.000024415 -0.000015946 -0.000000546 -0.000032381 -0.000005300 -0.000013695 0.000056926 0.000017052 0.000003783 -0.000023728 -0.000053119 0.000008919 0.000000625 0.000013829 0.000014177 0.000006084 0.000003902 -0.000003188 -0.000000676 -0.000014525 -0.000019695 -0.000003326 0.000015775 -0.000002473 -0.000056243 0.000069891 -0.000005022 -0.000001214 -0.000005619 0.000008387 0.000002494 -0.000012559 0.000009450 -0.000014656 -0.000015833 0.000003188 -0.000005004 0.000003310 -0.000008190 0.000005623 -0.000002943 -0.000006130 -0.000001095 0.000003117 -0.000009053 0.000003078 -0.000002644 0.000011168 0.000000727 -0.000005638 -0.000002301 -0.000006419 0.000004000 0.000001296 -0.000017707 -0.000012056 -0.000000914 0.000000639 -0.000007720 -0.000003551 -0.000000614 0.000008163 0.000002112 0.000005996 0.000006059 0.000013817 142.15729999999996 AuxInfo=1/0/N:6,7,9,4,10,3,8,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.2/rA:23SN2CCC3CCC3CC3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5;s8;s1s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000207280 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:6,7,9,4,10,3,8,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.2/rA:23SN2CCC3CCC3CC3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5;s8;s1s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26172.inp" -scrdir="/scratch/" chk=000207280-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 000207280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 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 (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| 0.000100 0.000039 0.102877 0.035615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.752022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.9720578372 134 304 134 42 42 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 0 142.15729999999996 AuxInfo=1/0/N:6,7,9,4,10,3,8,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.2/rA:23SN2CCC3CCC3CC3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5;s8;s1s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659409 0.000000 3.457072 4.791295 0.000000 2.878758 3.839270 1.562298 0.000000 1.821065 2.374102 2.585018 1.505587 0.000000 4.110990 4.814166 1.544788 2.566664 3.117834 0.000000 4.803843 6.219533 1.545830 2.544005 3.915062 2.551352 0.000000 2.644069 1.414168 3.716418 2.632875 1.393367 3.801505 5.041155 0.000000 4.128617 2.498519 4.357120 3.279333 2.597225 4.178595 5.462719 1.507861 0.000000 1.823460 1.316361 4.774969 3.993200 2.515977 5.001842 6.230770 2.270022 3.653759 0.000000 3.010365 4.865481 1.110261 2.172218 2.787194 2.166824 2.168581 4.045317 4.982728 4.548945 0.000000 3.093662 4.426585 2.182983 1.108750 2.151570 3.509793 2.687356 3.340381 4.046633 4.413498 2.532449 0.000000 3.810721 4.146539 2.181359 1.107484 2.135207 2.784316 2.800531 2.766573 2.858998 4.609079 3.081114 1.774554 0.000000 4.835327 5.738912 2.197002 3.532561 4.111365 1.105472 2.809037 4.835858 5.241487 5.806319 2.509636 4.356035 3.809382 0.000000 4.856843 5.124078 2.194453 2.845859 3.525297 1.107703 2.805810 3.961144 3.924823 5.561149 3.095418 3.814142 2.610292 1.787919 0.000000 3.622738 4.012563 2.202067 2.805946 2.776514 1.104799 3.519627 3.212717 3.722266 4.211663 2.528076 3.838209 3.115909 1.789575 1.789976 0.000000 4.873802 6.550240 2.206735 2.792044 4.178806 3.522138 1.106345 5.416919 5.950575 6.444692 2.519176 2.471239 3.171592 3.818863 3.833195 4.379964 0.000000 5.458038 6.480914 2.197936 2.809886 4.250164 2.827018 1.107364 5.177135 5.289601 6.702358 3.098464 3.030539 2.612009 3.192602 2.628481 3.838410 1.789370 0.000000 5.463986 6.987135 2.198690 3.516965 4.761512 2.792967 1.105391 5.879986 6.325112 6.924526 2.526629 3.718325 3.812925 2.596390 3.136781 3.815207 1.788141 1.785891 0.000000 4.524493 3.436446 3.932053 2.893956 2.763410 3.806819 4.797237 2.176788 1.101682 4.446014 4.748557 3.653079 2.153243 4.876851 3.345071 3.639627 5.308898 4.452793 5.686838 0.000000 4.695051 2.781595 5.296445 4.046916 3.315363 5.252838 6.330364 2.155978 1.104760 3.997792 5.896439 4.620355 3.590330 6.328074 4.974918 4.811616 6.704935 6.112485 7.258020 1.790741 0.000000 4.688421 2.797712 4.818391 4.020897 3.302241 4.280830 5.980517 2.156405 1.105062 4.006584 5.431724 4.922605 3.616443 5.244456 3.966835 3.675381 6.613647 5.792531 6.720396 1.789173 1.778291 0.000000 2.549059 2.138740 5.731784 5.036069 3.583843 5.931080 7.193310 3.316599 4.617513 1.089633 5.379151 5.391116 5.692401 6.649871 6.549805 5.084325 7.372793 7.727133 7.831493 5.479010 4.856196 4.868658 0.000000 C8H13NS 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 0 142.15729999999996 AuxInfo=1/0/N:6,7,9,4,10,3,8,5,2,1/E:(1,2)/CRV:5.3,7.3,8.3,9.2/rA:23SN2CCC3CCC3CC3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s2s5;s8;s1s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7581730 0.7563834 0.6100197 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= 4095 NPrTT= 19949 LenC2= 3907 LenP2D= 13370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.62D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -764.577841091902 -764.523686627965 0.054154463936 -764.746796484440 -0.223109856475 -764.782788772147 -0.035992287707 -764.864309036522 -0.081520264375 -764.865297764887 -0.000988728365 -764.865914171053 -0.000616406166 -764.866067507865 -0.000153336811 -764.866072197861 -0.000004689997 -764.866114993089 -0.000042795228 -764.866115112608 -0.000000119519 -764.866115093957 0.000000018650 -764.866115158834 -0.000000064877 -764.866115164715 -0.000000005881 -764.866115165046 -0.000000000332 -764.866115165074 -0.000000000028 -764.866115165059 0.000000000015 -764.866115165073 -0.000000000014 -764.866115165 18 7.618824799668e+02 -3.011013903035e+03 8.772932500656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 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= 5.37D-15 1.39D-09 XBig12= 2.00D+02 9.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 8.25D+01 2.37D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 2.36D-01 8.79D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 1.05D-04 1.01D-03. 35 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 8.68D-09 2.10D-05. 5 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 1.02D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 5.37D-15 1.39D-09 XBig12= 2.44D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.899 -1.819 112.934 -10.155 -1.272 74.776 222.725 -17.665 232.785 -31.511 -1.506 121.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.500S 2017-11-13T23:51:27.000+01:00 -88.11579 -14.00483 -9.95508 -9.94016 -9.93974 -9.91261 -9.91034 -9.89561 -9.88635 -9.88180 -7.71741 -5.73878 -5.73472 -5.72952 -0.88384 -0.75269 -0.71558 -0.70351 -0.64001 -0.61556 -0.60489 -0.53635 -0.50233 -0.48340 -0.43916 -0.40849 -0.39514 -0.39025 -0.38065 -0.37635 -0.34893 -0.34054 -0.33931 -0.33587 -0.32831 -0.31171 -0.29955 -0.29324 -0.28411 -0.24306 -0.22107 -0.20838 -0.05862 -0.01061 0.01136 0.04745 0.08354 0.09031 0.10764 0.11639 0.12235 0.13337 0.13940 0.14571 0.15082 0.15855 0.17242 0.17576 0.18492 0.19458 0.19681 0.21011 0.21186 0.21487 0.24002 0.24585 0.26089 0.26961 0.27214 0.28613 0.29907 0.30905 0.31919 0.32714 0.34188 0.35527 0.36428 0.38381 0.39300 0.41231 0.41997 0.42366 0.44254 0.45813 0.46396 0.47602 0.48991 0.52300 0.54344 0.56270 0.57412 0.59152 0.61182 0.63576 0.67580 0.72633 0.73193 0.81143 0.82607 0.85246 0.88443 0.93875 0.96613 0.97793 0.99814 1.02627 1.04874 1.08746 1.09944 1.10880 1.12227 1.12627 1.14249 1.17048 1.22292 1.24757 1.26684 1.30819 1.39253 1.43640 5.09672 5.12062 5.22289 7.42069 22.37968 22.46425 22.52313 22.62113 22.63591 22.64580 22.66642 22.71984 31.50675 191.67545 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 S N C C C C C C C C H H H H H H H H H H H H H 0.221294 -0.006102 -0.017088 -0.486721 -0.247717 -0.694699 -0.706880 0.252902 -0.749789 -0.463914 0.208175 0.224099 0.207336 0.213708 0.197618 0.236045 0.214432 0.207143 0.220951 0.216222 0.244854 0.244064 0.264067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C C C C 0.221294 -0.006102 0.191087 -0.055285 -0.247717 -0.047329 -0.064354 0.252902 -0.044649 -0.199847 0.00000 7.96883313e-01 2.22553219e-02 -1.59300247e-01 1.27899332e+02 -1.81901968e+00 1.12933750e+02 -1.01551229e+01 -1.27242875e+00 7.47758630e+01 -20.7080 -11.8303 -6.9478 -0.0008 0.0016 0.0023 20.5830 55.4494 84.9035 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 15.6191 55.3422 84.7546 101.6523 173.1338 197.3197 226.6866 263.0823 290.9912 314.0335 361.4620 403.5029 409.3527 498.3951 537.8851 603.9767 636.6632 668.3226 752.1547 760.1751 809.9715 842.8594 905.3573 917.0796 938.9728 958.7018 989.0724 1042.8658 1121.2622 1130.7726 1151.9143 1176.1918 1219.5121 1235.6971 1277.4797 1297.7019 1324.4287 1331.0720 1378.2532 1395.9391 1398.9451 1446.4923 1451.9649 1457.8887 1466.2858 1468.9506 1472.3452 1481.3414 1485.3674 1558.6646 2967.6989 2969.1274 2970.1069 2974.6332 2991.4882 3032.1748 3059.2586 3067.3868 3071.6908 3072.9732 3078.7782 3106.1314 3221.3672 3.0958 2.7668 1.2463 2.4899 4.1254 1.0726 1.1066 2.7745 3.2699 2.3733 2.4909 2.5682 2.2759 5.3744 6.0037 6.7922 5.8678 4.3260 4.9888 1.2731 2.7435 2.4702 1.7735 1.2205 1.8874 1.4686 1.7330 1.4846 1.9811 2.0551 2.7528 1.8670 1.3701 1.3322 1.3388 3.6992 1.3804 1.5387 1.2176 1.2171 1.2782 5.9472 1.1520 1.0460 1.0455 1.1017 1.0814 1.0504 1.0508 5.5998 1.0443 1.0694 1.0443 1.0574 1.0371 1.0995 1.0990 1.0985 1.0983 1.0993 1.0994 1.0982 1.0959 0.0004 0.0050 0.0053 0.0152 0.0729 0.0246 0.0335 0.1131 0.1631 0.1379 0.1917 0.2464 0.2247 0.7866 1.0234 1.4598 1.4014 1.1384 1.6629 0.4335 1.0605 1.0339 0.8565 0.6048 0.9805 0.7953 0.9989 0.9513 1.4675 1.5482 2.1521 1.5218 1.2005 1.1985 1.2873 3.6703 1.4266 1.6062 1.3627 1.3974 1.4739 7.3316 1.4309 1.3099 1.3244 1.4007 1.3812 1.3580 1.3659 8.0154 5.4190 5.5548 5.4277 5.5125 5.4683 5.9559 6.0602 6.0898 6.1054 6.1163 6.1402 6.2429 6.7002 0.0314 0.0568 0.0875 0.1009 1.5070 0.0257 0.0425 0.7313 6.1219 0.9376 3.1550 2.1000 1.9752 3.3683 3.6931 12.3735 1.6142 3.0768 20.4463 34.2958 2.1318 9.8666 4.9424 6.1594 3.0964 0.0806 6.2041 5.3050 8.9986 8.2264 1.8774 16.6043 7.8166 1.1954 1.4785 0.9065 5.6077 0.7519 19.5624 17.0070 18.7274 48.2769 10.6525 10.2811 0.3765 8.5971 18.3700 11.6585 20.9469 10.5897 22.3420 14.7954 26.4625 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