Gaussian 09 GINC-KIMIK2072 CBGUSER 000259623 EM64L-G09RevD.01 20-Feb-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 146.14600000000002 0 1 AuxInfo=1/0/N:9,8,5,10,7,4,6,3,2,1/CRV:1.3,2.3,4.3,7.3/rA:21SONCCC3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s6;s8;s2s9;s4;s4;s5;s5;s3;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22145.inp" -scrdir="/scratch/" chk=000259623.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 000259623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 7 21 6 10 4 5 15 6 11 12 7 13 14 8 16 17 9 18 10 19 20 1.8239 1.3494 1.4073 1.3994 1.4875 1.4981 1.0275 1.4873 1.1166 1.12 1.5278 1.115 1.1141 1.3713 1.1051 1.1075 1.4436 1.0723 1.3693 1.0728 1.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 2 2 4 1 1 1 5 5 16 6 6 9 8 8 10 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 21 10 5 15 15 6 11 12 11 12 12 7 13 14 13 14 14 4 8 8 5 16 17 16 17 17 9 18 18 10 19 19 9 20 20 99.1912 105.7747 112.8601 109.4715 109.7993 114.7966 109.1582 106.8875 109.8795 109.9157 105.7851 107.6763 108.3604 112.7868 110.2654 111.027 106.7013 114.1147 110.0841 135.7962 106.2122 110.1168 110.9822 111.8739 110.6341 107.0762 106.8596 128.0375 125.1019 106.8507 125.051 128.0983 110.4308 113.1333 136.4357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 10 10 6 6 5 5 5 15 15 15 4 4 4 15 15 15 3 3 11 11 12 12 3 3 3 13 13 13 14 14 14 2 2 4 4 6 6 18 18 8 8 19 19 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 6 6 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 16 17 4 8 9 20 6 11 12 6 11 12 7 13 14 7 13 14 2 8 2 8 2 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 2 20 2 20 170.042 -68.6458 49.7396 -179.3641 -0.0447 0.0497 -179.8508 66.6841 -57.1676 -171.1483 -55.9285 -179.7803 66.239 171.8871 52.6254 -65.2696 -65.6837 175.0546 57.1596 95.7722 -83.3111 -140.7601 40.1566 -24.7408 156.1759 -178.6674 61.1541 -58.1398 -60.6277 179.1937 59.8999 57.4151 -62.7634 177.9428 0.0236 179.6745 179.1327 -1.2164 0.0074 179.9708 -179.6565 0.3069 -0.0359 179.8312 -179.9979 -0.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3468 LenP2D= 11916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.80D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00226 0.00354 0.00400 0.00527 0.01189 0.01707 0.01891 0.02081 0.02321 0.04332 0.04576 0.04669 0.04869 0.05194 0.05290 0.05505 0.06348 0.08742 0.10541 0.10573 0.11861 0.12409 0.13390 0.13438 0.13766 0.16000 0.16018 0.16455 0.21018 0.21270 0.22199 0.22408 0.22438 0.23718 0.24832 0.25919 0.29391 0.29651 0.31593 0.32010 0.32135 0.32172 0.32525 0.32763 0.32991 0.33193 0.34485 0.36914 0.37233 0.38169 0.39389 0.42331 0.43127 0.44698 0.47863 0.52753 RFO step: Lambda=-7.20832750D-08. 1 2 3 0.00222468 0.00000275 0.00000000 0.00000205 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.59873 2.61787 2.68156 2.66099 2.80684 2.79731 1.94609 2.84979 2.08818 2.08996 2.90473 2.09126 2.10820 2.62032 2.08615 2.08033 2.74189 2.05725 2.61360 2.05658 2.05299 1.67872 1.86518 2.01944 1.93766 1.95044 2.02040 1.88983 1.87735 1.89000 1.90994 1.87099 1.90367 1.88412 1.98585 1.90632 1.91572 1.86645 2.02365 1.89976 2.35888 1.88845 1.89202 1.91161 1.93660 1.92154 1.91312 1.87819 2.19519 2.20980 1.86433 2.21499 2.20386 1.91731 2.01983 2.34602 3.03972 -1.14185 0.94490 -3.10425 -0.00116 -0.00159 -3.13788 1.11510 -1.01000 -3.02662 -1.13159 3.02650 1.00988 2.90765 0.83820 -1.23036 -1.13514 3.07860 1.01004 1.27586 -1.81404 -2.88232 0.31096 -0.84829 2.34499 3.11100 1.03745 -1.08360 -1.11668 3.09295 0.97190 0.92443 -1.14912 3.01301 0.00332 -3.14084 3.09581 -0.04836 -0.00425 3.13816 3.13995 -0.00082 0.00358 3.13848 -3.13883 -0.00393 0.00010 -0.00004 0.00000 -0.00005 0.00003 0.00002 -0.00002 -0.00005 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00039 -0.00004 -0.00001 -0.00006 0.00009 0.00007 -0.00002 -0.00012 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00009 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00012 0.00014 -0.00001 0.00011 0.00004 0.00008 -0.00004 -0.00020 0.00002 0.00010 0.00001 0.00003 0.00007 -0.00001 -0.00004 -0.00007 -0.00007 0.00008 -0.00001 -0.00001 -0.00020 -0.00019 0.00007 0.00016 0.00015 -0.00001 -0.00015 0.00016 -0.00006 0.00017 -0.00011 0.00010 0.00002 -0.00013 0.00080 0.00076 0.00071 0.00008 -0.00003 -0.00007 -0.00002 -0.00020 -0.00003 -0.00018 -0.00048 -0.00031 -0.00046 0.00026 0.00024 0.00027 0.00048 0.00047 0.00049 -0.00223 -0.00208 -0.00225 -0.00209 -0.00223 -0.00207 -0.00032 -0.00012 -0.00046 -0.00028 -0.00008 -0.00042 -0.00039 -0.00019 -0.00053 0.00012 0.00023 -0.00003 0.00008 -0.00015 -0.00014 -0.00027 -0.00025 0.00014 0.00008 0.00012 0.00006 0.00030 -0.00008 0.00004 -0.00007 0.00003 -0.00003 -0.00002 -0.00005 0.00003 0.00004 -0.00012 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00010 -0.00017 -0.00022 -0.00023 -0.00006 -0.00010 -0.00019 0.00015 0.00021 0.00000 -0.00005 -0.00014 -0.00005 0.00010 0.00006 0.00009 0.00002 -0.00010 0.00010 -0.00012 -0.00009 -0.00013 0.00006 0.00018 0.00008 0.00005 -0.00016 0.00011 0.00000 0.00013 -0.00013 -0.00004 0.00010 -0.00006 0.00123 0.00119 0.00116 -0.00011 0.00021 -0.00011 -0.00011 -0.00026 -0.00034 -0.00019 0.00042 0.00034 0.00050 0.00075 0.00074 0.00075 0.00007 0.00006 0.00007 -0.00059 -0.00102 -0.00064 -0.00107 -0.00045 -0.00088 0.00019 0.00033 0.00007 0.00005 0.00019 -0.00007 0.00024 0.00038 0.00012 -0.00023 -0.00010 0.00018 0.00031 0.00016 -0.00005 0.00003 -0.00017 -0.00003 -0.00002 0.00017 0.00018 0.00070 -0.00012 0.00003 -0.00013 0.00011 0.00003 -0.00004 -0.00017 -0.00001 0.00005 -0.00015 0.00001 -0.00003 -0.00003 -0.00006 -0.00005 -0.00006 -0.00004 0.00001 -0.00003 -0.00004 0.00002 -0.00002 -0.00003 -0.00023 -0.00012 -0.00002 -0.00001 -0.00023 -0.00005 0.00022 0.00010 -0.00004 -0.00011 0.00002 0.00009 0.00002 0.00002 -0.00005 -0.00003 0.00009 -0.00012 -0.00029 -0.00032 0.00014 0.00034 0.00023 0.00004 -0.00031 0.00027 -0.00006 0.00030 -0.00024 0.00006 0.00012 -0.00018 0.00202 0.00195 0.00187 -0.00003 0.00018 -0.00018 -0.00014 -0.00046 -0.00037 -0.00036 -0.00006 0.00003 0.00004 0.00100 0.00098 0.00102 0.00055 0.00053 0.00056 -0.00282 -0.00309 -0.00289 -0.00316 -0.00268 -0.00295 -0.00013 0.00021 -0.00039 -0.00024 0.00011 -0.00050 -0.00015 0.00020 -0.00041 -0.00011 0.00013 0.00015 0.00039 0.00000 -0.00018 -0.00024 -0.00043 0.00011 0.00006 0.00029 0.00024 3.59943 2.61775 2.68159 2.66085 2.80695 2.79735 1.94604 2.84962 2.08817 2.09001 2.90458 2.09127 2.10817 2.62028 2.08609 2.08028 2.74183 2.05721 2.61362 2.05655 2.05295 1.67874 1.86516 2.01941 1.93743 1.95032 2.02037 1.88982 1.87712 1.88995 1.91016 1.87109 1.90364 1.88402 1.98588 1.90640 1.91574 1.86647 2.02360 1.89973 2.35897 1.88833 1.89173 1.91129 1.93673 1.92188 1.91335 1.87823 2.19488 2.21007 1.86428 2.21530 2.20361 1.91737 2.01995 2.34584 3.04174 -1.13990 0.94677 -3.10428 -0.00099 -0.00176 -3.13801 1.11464 -1.01037 -3.02698 -1.13164 3.02653 1.00992 2.90865 0.83919 -1.22934 -1.13459 3.07913 1.01060 1.27304 -1.81714 -2.88521 0.30780 -0.85097 2.34204 3.11086 1.03766 -1.08400 -1.11692 3.09307 0.97141 0.92428 -1.14892 3.01260 0.00321 -3.14072 3.09596 -0.04797 -0.00425 3.13798 3.13971 -0.00125 0.00369 3.13854 -3.13854 -0.00368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.008579 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.466656e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 7 21 6 10 4 5 15 6 11 12 7 13 14 8 16 17 9 18 10 19 20 1.9044 1.3853 1.419 1.4081 1.4853 1.4803 1.0298 1.508 1.105 1.106 1.5371 1.1066 1.1156 1.3866 1.1039 1.1009 1.4509 1.0887 1.3831 1.0883 1.0864 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 2 2 4 1 1 1 5 5 16 6 6 9 8 8 10 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 21 10 5 15 15 6 11 12 11 12 12 7 13 14 13 14 14 4 8 8 5 16 17 16 17 17 9 18 18 10 19 19 9 20 20 96.1836 106.8667 115.7056 111.0196 111.752 115.7602 108.2792 107.5641 108.2889 109.4314 107.1999 109.0725 107.9524 113.7811 109.2241 109.7628 106.9395 115.9468 108.848 135.154 108.2003 108.4045 109.5272 110.9589 110.0959 109.6137 107.6124 125.7753 126.6121 106.8185 126.9098 126.2717 109.8539 115.7279 134.4173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 10 10 6 6 5 5 5 15 15 15 4 4 4 15 15 15 3 3 11 11 12 12 3 3 3 13 13 13 14 14 14 2 2 4 4 6 6 18 18 8 8 19 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 7 7 7 6 6 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 16 17 4 8 9 20 6 11 12 6 11 12 7 13 14 7 13 14 2 8 2 8 2 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 2 20 2 174.1631 -65.4234 54.1389 -177.8604 -0.0667 -0.091 -179.787 63.8904 -57.8688 -173.4127 -64.8351 173.4058 57.8618 166.596 48.0256 -70.4944 -65.0385 176.3911 57.8711 73.1014 -103.9371 -165.1447 17.8169 -48.6035 134.358 178.2469 59.4413 -62.086 -63.9813 177.2132 55.6859 52.9658 -65.8398 172.6329 0.1905 -179.9571 177.3767 -2.7709 -0.2436 179.8035 179.9056 -0.0473 0.205 179.8217 -179.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.14600000000002 AuxInfo=1/0/N:9,8,5,10,7,4,6,3,2,1/CRV:1.3,2.3,4.3,7.3/rA:21SONCCC3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s6;s8;s2s9;s4;s4;s5;s5;s3;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.682317 0.000000 4.038912 3.322231 0.000000 5.167978 2.429568 1.487451 0.000000 2.686382 4.172515 1.498143 2.487638 0.000000 5.625807 1.407271 2.506048 1.487312 3.083298 0.000000 1.823896 5.418152 2.443046 3.794579 1.527773 4.499952 0.000000 5.656152 2.277362 3.465666 2.648940 3.487916 1.371333 4.937228 0.000000 6.761258 2.274047 4.554149 3.742546 4.702662 2.261126 6.047650 1.443559 0.000000 7.274585 1.399439 4.451649 3.612557 4.993058 2.238218 6.257890 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74099 1.22745 0.97613 1.01039 1.06610 0.88070 1.79277 1.80015 1.80524 0.21152 0.21105 0.21054 0.63464 0.71898 0.78016 0.46203 0.67962 0.80897 1.13241 0.85925 0.96076 0.88553 1.05451 1.19180 1.17516 0.23407 0.36420 0.37481 1.15948 0.83086 0.84735 0.75909 1.02357 0.93118 1.05704 0.26190 0.12805 0.26152 1.17427 0.81422 0.72686 0.68266 0.83215 0.93938 0.88632 0.09978 0.26986 0.12759 1.17435 0.81428 0.73073 0.62380 0.86447 0.86959 0.89017 0.06145 0.13487 0.14420 1.17445 0.81405 0.77424 0.29969 0.82403 0.80406 0.90641 -0.04111 0.01533 0.07853 1.17429 0.81418 0.71704 0.78647 0.88315 0.88282 0.89869 0.17170 0.17599 0.22165 1.17430 0.81421 0.74961 0.51000 0.88098 0.92330 0.85199 0.12852 0.20862 0.16348 1.17434 0.81424 0.75556 0.47015 0.87965 0.89314 0.86996 0.10447 0.08229 0.22958 1.17443 0.81416 0.77393 0.44555 0.83485 0.92993 0.79791 0.12956 0.13430 0.15342 0.50724 0.26245 0.50490 0.24857 0.51027 0.26195 0.51187 0.26423 0.50823 0.23589 0.51114 0.23814 0.50654 0.21553 0.51819 0.20840 0.51712 0.22176 0.52010 0.21466 0.51117 0.38861 0.5142 0.5071 -0.3081 0.7852 -62.1836 -66.8828 -71.4509 -4.4719 -2.9077 -2.8030 4.6555 -0.0437 -4.6118 -4.4719 -2.9077 -2.8030 90.0134 33.5442 62.8241 44.6291 35.2570 -5.9448 45.9963 10.3575 14.4540 13.0348 -2532.8056 -295.6384 -551.4325 -118.4366 -228.9021 -96.2845 -90.2774 -278.4966 -93.7529 -557.0764 -575.2808 -138.4306 -49.3695 -104.5190 -38.9393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,8,5,10,7,4,6,3,2,1/CRV:1.3,2.3,4.3,7.3/rA:21SONCCC3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s6;s8;s2s9;s4;s4;s5;s5;s3;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470297 0.000000 4.138970 3.181639 0.000000 5.299655 2.482022 1.485315 0.000000 2.796053 3.932538 1.480275 2.510919 0.000000 5.777653 1.419023 2.535217 1.508045 3.126188 0.000000 1.904365 5.202712 2.457833 3.818921 1.537116 4.584790 0.000000 6.096149 2.282025 3.635181 2.676201 3.766792 1.386612 5.283845 0.000000 6.958210 2.284414 4.634444 3.789717 4.791664 2.290291 6.220880 1.450944 0.000000 7.133886 1.408134 4.392528 3.673431 4.840087 2.270682 6.148274 2.275819 1.383060 0.000000 5.353176 3.383195 2.111116 1.105019 2.740760 2.130994 4.050358 2.856100 4.198527 4.395520 0.000000 6.185832 2.681441 2.102560 1.105961 3.426659 2.146405 4.538648 3.412387 4.348299 3.991372 1.779603 0.000000 2.989605 4.434441 2.103739 2.663481 1.106647 3.331874 2.169695 3.724940 4.951871 5.262705 2.426770 3.647050 0.000000 2.895333 3.626395 2.183493 2.923763 1.115611 2.976809 2.183338 3.355629 4.155163 4.264260 3.281839 3.911850 1.785687 0.000000 4.462293 2.982223 1.029826 2.089021 2.093233 2.821172 2.727991 4.028633 4.756832 4.230787 2.979037 2.397244 2.981012 2.502557 0.000000 2.484510 5.169919 2.718279 4.174770 2.189830 4.847952 1.103941 5.672582 6.420482 6.128555 4.651221 4.753818 3.095139 2.571287 2.555640 0.000000 2.497998 5.799123 2.725320 4.039329 2.176568 5.086632 1.100863 5.875186 6.942699 6.870201 4.111254 4.612120 2.477893 3.095157 3.121165 1.801796 0.000000 6.024974 3.333701 4.028862 3.097860 3.913901 2.207449 5.423369 1.088652 2.274753 3.328969 2.880945 3.931457 3.566604 3.581191 4.628273 5.996430 5.942246 0.000000 7.593627 3.335246 5.648320 4.822075 5.653561 3.342896 7.061613 2.277335 1.088296 2.208668 5.125386 5.406051 5.738299 4.921675 5.791888 7.287669 7.827538 2.753797 0.000000 7.866248 2.119256 5.178789 4.573770 5.678787 3.272738 6.872612 3.355095 2.279541 1.086393 5.383917 4.752513 6.212374 5.063027 4.839070 6.706057 7.629697 4.391944 2.789103 0.000000 1.385317 7.499470 4.927367 6.238889 3.801310 6.888813 2.472660 7.352376 8.214826 8.267608 6.323474 6.997994 4.068365 4.077846 5.133023 2.750314 2.676380 7.326363 8.896987 8.941255 0.000000 2.2958827 0.4341659 0.4015447 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3456 LenP2D= 11823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.96D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -800.561406812346 -800.589831633175 -0.028424820830 -800.682646473909 -0.092814840734 -800.681167563648 0.001478910261 -800.710070009646 -0.028902445998 -800.712814053517 -0.002744043871 -800.712864814665 -0.000050761148 -800.712877584534 -0.000012769869 -800.712820613986 0.000056970548 -800.712820715190 -0.000000101204 -800.712820819430 -0.000000104240 -800.712820884417 -0.000000064987 -800.712820896133 -0.000000011716 -800.712820896359 -0.000000000226 -800.712820896397 -0.000000000039 -800.712820896401 -0.000000000004 -800.712820896 16 7.980539899204e+02 -3.034540042823e+03 8.607836484258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02311066e-01 1.99509855e-01 -1.21206548e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000237350 -0.025390713 -0.017172486 0.000807876 -0.001316046 -0.001758604 -0.003474119 -0.013068777 -0.003232722 -0.006019642 0.001871599 0.019058897 0.004619422 0.006975534 0.011071297 -0.007034302 0.005534677 0.014557987 0.000443781 0.014868072 0.012283366 0.007707713 -0.000053812 -0.005445611 -0.003529890 -0.005063066 -0.001274066 0.001756187 0.007274032 0.002198738 -0.001225392 0.005614229 -0.005035981 0.000572670 -0.005968861 -0.006899891 -0.000379992 0.005658232 -0.001183456 -0.001338638 0.000275346 -0.001827758 0.000074334 0.004612665 -0.001033678 0.003042764 -0.000563894 -0.000313508 0.003864213 -0.003023018 -0.000853862 -0.007255195 -0.008985489 0.000285898 0.007762800 -0.003986062 -0.007355773 0.013603301 0.006731020 -0.004970432 -0.014235240 0.008004331 -0.001098356 0.025390713 0.007571896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.719909413741 -800.719936643198 -0.000027229457 -800.719936649316 -0.000000006118 -800.719936763008 -0.000000113692 -800.719936784315 -0.000000021307 -800.719936788969 -0.000000004654 -800.719936789027 -0.000000000058 -800.719936789049 -0.000000000022 -800.719936789053 -0.000000000004 -800.719936789 9 7.976824339796e+02 -3.020469608971e+03 8.540174295193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -88.073962 -18.826462 -13.989620 -9.955449 -9.953053 -9.938614 -9.927243 -9.926461 -9.910530 -9.908413 -7.675815 -5.699209 -5.694636 -5.684021 -1.012465 -0.830759 -0.729806 -0.722189 -0.691163 -0.638112 -0.593807 -0.546909 -0.538420 -0.500438 -0.475972 -0.443445 -0.420756 -0.413724 -0.392938 -0.381708 -0.372207 -0.366035 -0.356655 -0.338733 -0.323636 -0.318885 -0.315099 -0.285492 -0.249167 -0.207375 -0.197361 -0.177829 -0.037202 0.003105 0.015933 0.025719 0.064062 0.091539 0.098492 0.112571 0.115494 0.120894 0.129024 0.139223 0.146756 0.149918 0.162557 0.169586 0.182806 0.197498 0.213517 0.213810 0.234724 0.242477 0.277949 0.285974 0.291183 0.296423 0.310849 0.321029 0.331308 0.340803 0.344794 0.351912 0.369718 0.389023 0.404082 0.410040 0.424987 0.432376 0.454935 0.473283 0.489321 0.496947 0.547830 0.572987 0.584290 0.606014 0.610268 0.651746 0.694979 0.714919 0.735845 0.751592 0.770142 0.812573 0.828987 0.867168 0.888840 0.899570 0.918097 0.961967 0.966258 0.990485 1.038638 1.085140 1.103084 1.109435 1.124159 1.138467 1.204168 1.260853 1.304395 1.369017 1.495330 1.711130 5.116589 5.142148 5.193550 7.308459 22.345369 22.434834 22.511119 22.576853 22.625873 22.630049 22.713473 31.492912 41.495104 191.531267 121.096345 29.116175 22.049231 15.956286 15.956849 15.957994 15.959274 15.957470 15.956149 15.955294 18.391317 17.451378 17.458736 17.473735 2.486706 1.747783 1.797430 1.643447 1.839524 1.859291 1.726132 1.498908 1.578024 1.588721 1.191193 1.169675 1.345569 1.162546 1.382423 1.479896 1.406805 1.367789 1.424600 1.388200 1.726416 1.430786 1.698611 1.756583 1.576339 1.307483 1.793474 1.730628 1.836535 1.671424 1.614131 1.723189 1.655941 1.150223 1.577996 1.220874 1.203429 1.155939 1.475223 1.575676 1.537062 1.312149 1.274417 1.496654 1.235232 1.309955 1.356432 1.230893 1.247568 1.324619 1.463725 1.313156 1.354449 1.543609 1.885090 1.784887 1.479829 1.613498 1.666963 1.664991 1.677112 1.788612 2.219347 2.270763 1.784007 2.131953 2.003967 2.149476 2.343704 2.538900 2.429176 2.672829 2.311430 2.413751 2.684667 2.887434 2.291267 2.403422 2.531442 2.574476 2.590480 2.530639 2.593285 2.851840 2.653902 2.946694 2.826512 3.015625 2.988371 2.882448 2.717015 2.699323 2.716231 2.712951 2.649288 2.682344 2.740053 2.817605 2.731241 2.808174 3.658233 5.304662 13.844189 13.886178 13.876547 29.664779 57.403885 57.402298 57.406797 57.406427 57.381241 57.386824 57.386197 80.073000 105.845686 495.047856 7.976824339796D+02 PT864S 2018-02-20T20:46:30.000+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 S O N C C C C C C C H H H H H H H H H H H -0.017453 -0.232499 -0.260037 -0.553088 -0.307898 0.350339 -0.725983 -0.405004 -0.273388 -0.188027 0.230310 0.246527 0.227781 0.223894 0.255878 0.250720 0.277925 0.273417 0.261121 0.265240 0.100223 0.00000 -9.93861 -9.92724 -9.92646 -9.91053 -9.90841 -7.67582 -5.69921 -5.69464 -5.68402 -1.01246 -0.83076 -0.72981 -0.72219 -0.69116 -0.63811 -0.59381 -0.54691 -0.53842 -0.50044 -0.47597 -0.44344 -0.42076 -0.41372 -0.39294 -0.38171 -0.37221 -0.36604 -0.35666 -0.33873 -0.32364 -0.31888 -0.31510 -0.28549 -0.24917 -0.20738 -0.19736 -0.17783 -0.03720 0.00311 0.01593 0.02572 0.06406 0.09154 0.09849 0.11257 0.11549 0.12089 0.12902 0.13922 0.14676 0.14992 0.16256 0.16959 0.18281 0.19750 0.21352 0.21381 0.23472 0.24248 0.27795 0.28597 0.29118 0.29642 0.31085 0.32103 0.33131 0.34080 0.34479 0.35191 0.36972 0.38902 0.40408 0.41004 0.42499 0.43238 0.45493 0.47328 0.48932 0.49695 0.54783 0.57299 0.58429 0.60601 0.61027 0.65175 0.69498 0.71492 0.73585 0.75159 0.77014 0.81257 0.82899 0.86717 0.88884 0.89957 0.91810 0.96197 0.96626 0.99048 1.03864 1.08514 1.10308 1.10943 1.12416 1.13847 1.20417 1.26085 1.30439 1.36902 1.49533 1.71113 5.11659 5.14215 5.19355 7.30846 22.34537 22.43483 22.51112 22.57685 22.62587 22.63005 22.71347 31.49291 41.49510 191.53127 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 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 -88.07396 -18.82646 -13.98962 -9.95545 -9.95305 -9.93861 -9.92724 -9.92646 -9.91053 -9.90841 -7.67582 -5.69921 -5.69464 -5.68402 -1.01246 -0.83076 -0.72981 -0.72219 -0.69116 -0.63811 -0.59381 -0.54691 -0.53842 -0.50044 -0.47597 -0.44344 -0.42076 -0.41372 -0.39294 -0.38171 -0.37221 -0.36604 -0.35666 -0.33873 -0.32364 -0.31888 -0.31510 -0.28549 -0.24917 -0.20738 -0.19736 -0.17783 -0.03720 0.00311 0.01593 0.02572 0.06406 0.09154 0.09849 0.11257 0.11549 0.12089 0.12902 0.13922 0.14676 0.14992 0.16256 0.16959 0.18281 0.19750 0.21352 0.21381 0.23472 0.24248 0.27795 0.28597 0.29118 0.29642 0.31085 0.32103 0.33131 0.34080 0.34479 0.35191 0.36972 0.38902 0.40408 0.41004 0.42499 0.43238 0.45493 0.47328 0.48932 0.49695 0.54783 0.57299 0.58429 0.60601 0.61027 0.65175 0.69498 0.71492 0.73585 0.75159 0.77014 0.81257 0.82899 0.86717 0.88884 0.89957 0.91810 0.96197 0.96626 0.99048 1.03864 1.08514 1.10308 1.10943 1.12416 1.13847 1.20417 1.26085 1.30439 1.36902 1.49533 1.71113 5.11659 5.14215 5.19355 7.30846 22.34537 22.43483 22.51112 22.57685 22.62587 22.63005 22.71347 31.49291 41.49510 191.53127 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00032 0.00181 0.00001 0.00000 0.00132 -0.00409 0.01527 0.01305 0.01786 -0.01225 -0.00778 -0.00651 0.00053 -0.00084 -0.00144 0.00082 0.00121 -0.00083 0.00236 0.00351 -0.00394 0.00497 0.00230 -0.00201 0.00188 0.00111 0.01175 -0.00013 -0.00028 -0.00005 -0.00003 -0.00144 -0.00102 -0.01010 0.00987 0.00340 0.00242 0.00160 -0.00061 0.00226 0.00138 0.00038 -0.00193 -0.00002 -0.00039 0.00058 0.00044 -0.00044 -0.00119 0.00067 -0.00028 0.00020 0.00011 -0.00017 -0.00065 -0.00073 -0.00028 0.00051 0.00151 -0.00044 -0.00128 -0.00041 0.00151 0.00093 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0.55914 -0.99844 0.39576 0.64470 0.22081 -0.08725 0.06280 0.12908 -0.05383 -0.01265 -0.07083 -0.01145 0.06173 -0.09037 0.38970 0.16829 -0.01426 0.11140 0.08142 -0.00599 -0.10015 0.36098 -0.22355 -0.01501 0.00785 -0.00949 0.00542 0.03391 0.01290 0.00069 -0.00710 0.00519 -0.04532 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74103 1.22740 0.97683 1.01012 1.06866 0.89627 1.79237 1.80216 1.80165 0.21182 0.21100 0.21128 0.62464 0.74064 0.73114 0.49162 0.76712 0.74357 1.13240 0.85928 0.95818 0.89137 1.08149 1.18710 1.14795 0.27851 0.34855 0.36016 1.15938 0.83100 0.83805 0.74052 1.03676 0.92999 1.06950 0.28602 0.11647 0.27110 1.17428 0.81422 0.72904 0.67576 0.82397 0.94315 0.88797 0.09590 0.26239 0.13445 1.17433 0.81432 0.73191 0.61146 0.86065 0.88781 0.88147 0.05584 0.14232 0.13608 1.17450 0.81404 0.77418 0.32147 0.85593 0.77798 0.87589 -0.00750 -0.03581 0.09322 1.17437 0.81417 0.71924 0.78386 0.87732 0.88647 0.85980 0.16490 0.20475 0.19894 1.17434 0.81423 0.74981 0.52168 0.86039 0.93958 0.83425 0.13597 0.19087 0.18233 1.17438 0.81428 0.75539 0.47719 0.87313 0.90289 0.84875 0.15700 0.03424 0.21883 1.17446 0.81419 0.77243 0.45692 0.79739 0.93909 0.80476 0.13405 0.10371 0.17331 0.51161 0.25737 0.51069 0.24633 0.51401 0.26164 0.51094 0.27108 0.50449 0.23206 0.51120 0.24248 0.50950 0.21754 0.51145 0.22935 0.51052 0.23719 0.51069 0.23204 0.49507 0.40475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N C C C C C C C H H H H H H H H H H H -0.049322 -0.244998 -0.278784 -0.541142 -0.296177 0.356101 -0.683828 -0.403462 -0.256068 -0.170318 0.231019 0.242982 0.224349 0.217982 0.263443 0.246314 0.272963 0.259204 0.252289 0.257272 0.100178 0.00000 2.72341798e-01 1.95825337e-01 1.27597580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6922 0.4977 0.3243 0.9122 -62.9288 -65.2878 -72.0755 -5.1946 -4.6786 -3.3780 3.8353 1.4762 -5.3115 -5.1946 -4.6786 -3.3780 91.5388 26.4035 75.3773 46.2238 32.5410 -1.9227 51.0935 11.4082 20.3330 10.7900 -2614.0645 -285.7235 -626.0468 -93.8953 -288.6575 -49.6707 -67.0740 -310.7486 -63.9051 -550.0247 -595.3792 -150.3908 -51.2876 -116.7938 -13.0083 0 -800.7199368 4.939E-9 3.711E-5 2.8514344,1.0975234,-3.9489578,-3.8620478,-3.4784246,-2.5114965 C01 [X(C7H11N1O1S1)] 0.2723418 0.1958253 0.1275976 @ -0.000082047 -0.000022859 -0.000061555 0.000058632 -0.000020826 -0.000007649 -0.000022907 0.000028512 0.000011486 0.000094830 -0.000026255 -0.000029923 -0.000047688 0.000014443 -0.000059628 -0.000063741 -0.000032214 0.000015304 0.000105190 0.000082198 0.000135148 0.000037015 0.000005576 -0.000018991 -0.000010219 -0.000039541 -0.000007527 -0.000049915 0.000031465 0.000010506 -0.000007260 -0.000005463 -0.000003053 -0.000008079 0.000008264 0.000014465 0.000004249 -0.000001348 0.000008669 -0.000003194 0.000001252 0.000007600 0.000006389 -0.000021575 0.000008111 -0.000007776 -0.000010978 -0.000005438 -0.000014401 -0.000005021 -0.000018591 -0.000017678 0.000023689 0.000005609 0.000005410 0.000024657 0.000002812 -0.000007068 -0.000025277 -0.000003635 0.000030258 -0.000008700 -0.000003719 146.14600000000002 AuxInfo=1/0/N:9,8,5,10,7,4,6,3,2,1/CRV:1.3,2.3,4.3,7.3/rA:21SONCCC3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s6;s8;s2s9;s4;s4;s5;s5;s3;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000259623 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.14600000000002 0 1 AuxInfo=1/0/N:9,8,5,10,7,4,6,3,2,1/CRV:1.3,2.3,4.3,7.3/rA:21SONCCC3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s6;s8;s2s9;s4;s4;s5;s5;s3;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22762.inp" -scrdir="/scratch/" chk=000259623-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 000259623 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000169 0.000048 0.018521 0.006435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.844970e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.0497824776 130 296 130 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 21 21 21 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 0 146.14600000000002 AuxInfo=1/0/N:9,8,5,10,7,4,6,3,2,1/CRV:1.3,2.3,4.3,7.3/rA:21SONCCC3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s6;s8;s2s9;s4;s4;s5;s5;s3;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470298 0.000000 4.138971 3.181639 0.000000 5.299655 2.482023 1.485315 0.000000 2.796054 3.932538 1.480274 2.510918 0.000000 5.777654 1.419023 2.535217 1.508045 3.126187 0.000000 1.904365 5.202712 2.457833 3.818921 1.537115 4.584790 0.000000 6.096150 2.282025 3.635182 2.676201 3.766792 1.386612 5.283845 0.000000 6.958210 2.284414 4.634444 3.789717 4.791664 2.290291 6.220879 1.450943 0.000000 7.133886 1.408135 4.392528 3.673432 4.840087 2.270682 6.148274 2.275819 1.383059 0.000000 5.353176 3.383195 2.111116 1.105019 2.740761 2.130995 4.050358 2.856101 4.198528 4.395521 0.000000 6.185833 2.681441 2.102560 1.105962 3.426659 2.146405 4.538648 3.412387 4.348299 3.991372 1.779603 0.000000 2.989606 4.434441 2.103739 2.663480 1.106648 3.331874 2.169694 3.724941 4.951871 5.262705 2.426770 3.647050 0.000000 2.895333 3.626395 2.183492 2.923763 1.115611 2.976809 2.183338 3.355630 4.155163 4.264261 3.281839 3.911850 1.785688 0.000000 4.462293 2.982222 1.029826 2.089021 2.093233 2.821171 2.727992 4.028633 4.756832 4.230787 2.979037 2.397244 2.981012 2.502557 0.000000 2.484511 5.169919 2.718280 4.174770 2.189830 4.847952 1.103941 5.672582 6.420482 6.128555 4.651221 4.753818 3.095139 2.571287 2.555640 0.000000 2.497999 5.799123 2.725320 4.039328 2.176568 5.086631 1.100863 5.875186 6.942699 6.870201 4.111254 4.612120 2.477893 3.095156 3.121165 1.801797 0.000000 6.024974 3.333702 4.028862 3.097860 3.913902 2.207450 5.423369 1.088653 2.274753 3.328970 2.880945 3.931457 3.566605 3.581191 4.628273 5.996431 5.942246 0.000000 7.593627 3.335246 5.648319 4.822075 5.653561 3.342896 7.061613 2.277334 1.088296 2.208668 5.125387 5.406051 5.738300 4.921675 5.791887 7.287669 7.827538 2.753797 0.000000 7.866248 2.119256 5.178788 4.573770 5.678787 3.272738 6.872611 3.355094 2.279540 1.086393 5.383917 4.752513 6.212374 5.063026 4.839069 6.706056 7.629696 4.391944 2.789103 0.000000 1.385317 7.499470 4.927368 6.238890 3.801311 6.888813 2.472660 7.352377 8.214827 8.267609 6.323474 6.997995 4.068366 4.077846 5.133024 2.750315 2.676380 7.326363 8.896987 8.941255 0.000000 C7H11NOS 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 0 146.14600000000002 AuxInfo=1/0/N:9,8,5,10,7,4,6,3,2,1/CRV:1.3,2.3,4.3,7.3/rA:21SONCCC3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s1s5;s6;s8;s2s9;s4;s4;s5;s5;s3;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2958822 0.4341659 0.4015447 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= 3741 NPrTT= 18387 LenC2= 3456 LenP2D= 11823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.96D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -800.569686049940 -800.594790976213 -0.025104926274 -800.691601803449 -0.096810827236 -800.685538168868 0.006063634581 -800.716917148468 -0.031378979600 -800.719861501974 -0.002944353506 -800.719899628006 -0.000038126033 -800.719911196050 -0.000011568044 -800.719943215698 -0.000032019648 -800.719943019084 0.000000196614 -800.719943415359 -0.000000396275 -800.719943466350 -0.000000050991 -800.719943483142 -0.000000016792 -800.719943483730 -0.000000000589 -800.719943483744 -0.000000000014 -800.719943483748 -0.000000000004 -800.719943484 16 7.976825166384e+02 -3.020469704956e+03 8.540174623558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.32D+02 4.73D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 2.73D+01 1.22D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 1.59D-01 3.83D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 6.40D-05 7.65D-04. 34 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 7.80D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 3.85D-13 9.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.562 -7.246 93.478 -4.892 -6.551 80.687 166.382 -17.245 173.689 -14.626 -25.793 152.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT527.600S 2018-02-20T20:48:49.000+01:00 -88.07395 -18.82646 -13.98962 -9.95544 -9.95306 -9.93862 -9.92724 -9.92646 -9.91054 -9.90840 -7.67581 -5.69920 -5.69463 -5.68401 -1.01247 -0.83076 -0.72981 -0.72219 -0.69116 -0.63811 -0.59381 -0.54691 -0.53842 -0.50044 -0.47598 -0.44345 -0.42076 -0.41372 -0.39294 -0.38171 -0.37221 -0.36603 -0.35665 -0.33873 -0.32363 -0.31888 -0.31510 -0.28549 -0.24917 -0.20738 -0.19736 -0.17783 -0.03720 0.00311 0.01593 0.02572 0.06407 0.09154 0.09851 0.11258 0.11549 0.12090 0.12903 0.13923 0.14676 0.14992 0.16256 0.16959 0.18280 0.19751 0.21353 0.21381 0.23473 0.24250 0.27800 0.28599 0.29119 0.29642 0.31086 0.32103 0.33130 0.34082 0.34480 0.35187 0.36972 0.38902 0.40410 0.41004 0.42502 0.43241 0.45498 0.47328 0.48934 0.49694 0.54782 0.57297 0.58428 0.60600 0.61026 0.65175 0.69498 0.71491 0.73585 0.75160 0.77016 0.81258 0.82899 0.86717 0.88885 0.89956 0.91811 0.96197 0.96625 0.99049 1.03864 1.08515 1.10309 1.10944 1.12417 1.13847 1.20418 1.26085 1.30439 1.36900 1.49534 1.71114 5.11660 5.14215 5.19356 7.30848 22.34537 22.43483 22.51112 22.57685 22.62588 22.63005 22.71348 31.49291 41.49510 191.53128 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 S O N C C C C C C C H H H H H H H H H H H -0.049313 -0.245038 -0.278778 -0.541190 -0.296074 0.356288 -0.683867 -0.403544 -0.256098 -0.170365 0.231019 0.242988 0.224320 0.217945 0.263449 0.246317 0.272978 0.259180 0.252323 0.257281 0.100178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C C C C 0.050865 -0.245038 -0.015328 -0.067182 0.146191 0.356288 -0.164572 -0.144364 -0.003776 0.086916 0.00000 2.98061863e-01 1.47708298e-01 -1.34701443e-01 1.19562207e+02 -7.24610963e+00 9.34782425e+01 -4.89167357e+00 -6.55082164e+00 8.06867552e+01 -13.3642 -0.0030 -0.0007 0.0014 3.7922 13.3546 25.8081 40.1752 72.1596 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 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 25.2742 40.1586 72.0865 94.0713 140.0122 158.7347 186.9375 263.2877 303.2223 356.0842 468.6452 592.7115 608.5579 653.3226 697.8852 723.4496 742.0240 796.2461 810.4467 818.6518 861.4752 871.4743 875.0319 914.4445 977.1584 1002.2996 1038.9925 1048.9126 1084.4043 1113.1088 1131.6066 1153.7705 1194.6365 1215.9690 1248.7764 1276.8986 1292.5934 1331.4862 1360.8404 1369.8478 1430.0247 1453.1834 1460.7345 1486.8276 1491.7080 1580.4564 2445.7453 2907.8462 3000.8439 3021.0162 3030.0697 3063.9522 3110.5610 3215.7758 3230.8712 3266.2612 3439.0932 5.1971 5.7344 1.9479 3.3383 4.9219 1.0926 2.9865 4.3731 5.0650 2.0261 4.1123 3.2330 3.8158 1.5712 5.1226 1.2976 3.1577 1.1329 1.2596 1.3099 3.0437 4.1493 1.5292 2.3177 1.7157 1.6407 1.6777 2.4238 3.0015 2.6006 1.5374 1.7024 3.3620 1.4895 1.2354 1.2169 1.1929 1.2344 2.1977 1.3981 1.0723 1.1292 1.1565 4.3656 1.1253 6.4274 1.0385 1.0693 1.0604 1.0738 1.0748 1.1024 1.1073 1.0925 1.0982 1.1084 1.0744 0.0020 0.0054 0.0060 0.0174 0.0568 0.0162 0.0615 0.1786 0.2744 0.1514 0.5321 0.6692 0.8326 0.3951 1.4700 0.4001 1.0244 0.4232 0.4874 0.5172 1.3309 1.8567 0.6899 1.1419 0.9652 0.9711 1.0671 1.5712 2.0796 1.8984 1.1600 1.3352 2.8270 1.2976 1.1351 1.1690 1.1743 1.2894 2.3979 1.5458 1.2920 1.4049 1.4539 5.6861 1.4753 9.4591 3.6601 5.3274 5.6259 5.7741 5.8143 6.0976 6.3122 6.6562 6.7544 6.9669 7.4870 0.7131 1.1343 3.9849 2.2076 0.4140 30.7082 1.9877 10.6559 4.8118 9.1984 5.3930 6.4827 4.1053 114.3655 10.7674 87.1336 64.7584 3.3693 4.1890 34.5883 7.3982 1.1743 1.4553 2.9011 8.7901 27.4059 8.3053 4.5256 2.5134 66.0326 24.5852 6.1200 10.5121 4.7944 12.1234 8.0582 1.5392 5.4801 1.0187 1.3052 10.6851 16.0387 12.3597 8.2538 6.8769 2.3239 38.3660 48.2912 36.4608 11.8028 34.5406 14.2011 23.8818 4.8620 0.4789 0.7979 0.7379 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.03 0.11 0.26 0.15 0.10 -0.01 -0.07 -0.10 -0.03 -0.03 -0.08 -0.04 -0.03 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