Gaussian 09 GINC-KIMIK2031 CBGUSER 000268895 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.25259999999986 0 1 AuxInfo=1/0/N:17,15,12,13,14,16,10,11,8,9,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1,14.1,15.1/rA:24SSO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s2;s1s7;s3s7;s9;s1s10;s8;s2s12;s10;s11;s6s14;s15s16;s7;s8;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17092.inp" -scrdir="/scratch/" chk=000268895.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 000268895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 8 11 7 13 9 6 6 16 8 9 18 12 19 10 11 14 15 13 20 21 16 22 17 23 17 24 1.836 1.7467 1.8385 1.7581 1.2085 1.2199 1.2187 1.4787 1.5223 1.5151 1.1233 1.5021 1.1181 1.4907 1.3997 1.4021 1.4008 1.3356 1.0862 1.0821 1.4011 1.1005 1.3922 1.093 1.4086 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 7 4 4 5 2 2 2 8 8 9 1 1 1 7 7 12 3 3 7 9 9 11 1 1 10 8 8 13 2 2 12 10 10 16 11 11 17 6 6 14 15 15 16 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 13 5 16 16 8 9 18 9 18 18 7 12 19 12 19 19 7 10 10 11 14 14 10 15 15 13 20 20 12 21 21 16 22 22 17 23 23 14 17 17 16 24 24 103.4228 93.7726 125.1428 117.3349 117.5214 106.448 104.7354 107.8587 120.3496 109.6899 107.1092 114.1336 102.8993 107.5972 109.9042 110.631 111.4558 119.4095 121.8613 118.6341 121.8974 118.7014 119.3178 120.2695 118.0666 121.5785 116.2337 118.5241 125.2414 112.9286 118.7524 128.3184 119.1067 120.465 120.4253 119.2833 120.6808 120.0353 119.5176 119.1924 121.2884 119.4107 121.0667 119.5223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 11 8 8 13 13 13 7 7 4 4 5 5 2 2 2 9 9 9 18 18 18 2 2 8 8 18 18 1 1 7 7 19 19 3 3 7 7 9 9 14 14 9 9 11 11 1 1 10 10 8 8 20 20 10 10 22 22 11 11 23 23 6 6 14 14 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 7 7 7 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 7 12 19 10 15 8 9 18 12 21 14 17 14 17 1 12 19 1 12 19 1 12 19 3 10 3 10 3 10 13 20 13 20 13 20 11 14 11 14 1 15 1 15 16 22 16 22 17 23 17 23 2 21 2 21 6 17 6 17 16 24 16 24 15 24 15 24 -39.65 -158.6834 83.5215 34.8365 -148.4725 -7.013 -135.5043 110.6461 3.469 -176.2707 177.3505 -2.1969 -2.9546 177.498 -106.2877 8.6973 132.2015 12.4096 127.3946 -109.1011 137.2722 -107.7428 15.7615 -36.005 147.474 -155.5601 27.9189 78.3721 -98.149 114.929 -64.7611 -7.0104 173.2995 -130.0309 50.279 146.95 -29.704 -36.6183 146.7276 0.3038 -176.2687 176.9378 0.3654 177.437 -1.9319 0.6948 -178.674 -177.408 2.8606 -0.7627 179.5059 1.4943 -178.7966 -178.839 0.8701 179.0868 -1.3755 -1.5441 177.9935 0.0903 -179.7247 179.8234 0.0085 -179.4785 0.3393 0.9824 -179.1998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6774 LenP2D= 22097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00524 0.00652 0.01499 0.01519 0.01617 0.01693 0.01918 0.02018 0.02066 0.02085 0.02110 0.02134 0.02257 0.02421 0.02982 0.03926 0.04497 0.05175 0.05358 0.07462 0.08859 0.09875 0.11917 0.15485 0.15842 0.15988 0.15997 0.16013 0.17699 0.19073 0.21510 0.21850 0.22219 0.22727 0.23341 0.24352 0.24566 0.25000 0.25012 0.25167 0.25852 0.27331 0.29411 0.29567 0.30891 0.31243 0.31670 0.31994 0.32424 0.33570 0.33746 0.33968 0.34475 0.35278 0.35760 0.40284 0.41705 0.44359 0.45001 0.45484 0.46533 0.55350 0.78020 0.95678 0.99039 RFO step: Lambda=-1.26260407D-07. 1 2 0.00091599 0.00000062 0.00000869 0.00000868 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.68964 3.41242 3.65756 3.42804 2.39393 2.44445 2.43895 2.79684 2.89550 2.89002 2.09038 2.84786 2.08283 2.82131 2.70202 2.68394 2.69047 2.57685 2.06502 2.06235 2.64679 2.06757 2.64636 2.06851 2.67920 2.06554 1.77593 1.52799 2.16766 2.05293 2.06260 1.83284 1.93539 1.80325 2.10831 1.89356 1.86728 1.95301 1.85136 1.83416 1.86975 1.94954 2.00517 2.05236 2.11226 2.11856 2.17557 2.03130 2.07629 2.16356 2.02806 2.09076 1.98745 2.13026 2.16113 2.01132 2.05562 2.21618 2.09463 2.07721 2.11126 2.10998 2.08316 2.09001 2.08441 2.07694 2.12183 2.07272 2.12482 2.08559 -0.69363 -2.72692 1.42533 0.36062 -2.82437 -0.47718 -2.78186 1.50620 0.24299 -2.90972 3.13336 -0.00770 -0.00895 3.13317 -1.42308 0.59905 2.80911 0.77834 2.80047 -1.27265 2.94111 -1.31995 0.89012 -1.39819 1.74683 2.73149 -0.40668 0.55637 -2.58179 1.62328 -1.42189 -0.46532 2.77270 -2.64201 0.59600 3.10641 -0.02625 -0.03872 3.11180 -0.01885 -3.11558 3.11360 0.01687 3.11685 -0.01190 -0.01635 3.13809 -3.10436 0.04719 -0.00424 -3.13588 0.08179 -3.04749 3.12501 -0.00427 -3.13784 0.00320 -0.00935 3.13169 -0.00893 -3.13942 3.12267 -0.00783 -3.13257 -0.00182 0.00957 3.14032 0.00002 -0.00001 -0.00006 -0.00001 -0.00016 0.00001 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00008 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00010 -0.00007 -0.00005 -0.00002 -0.00012 -0.00012 0.00005 -0.00022 0.00001 -0.00007 0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00001 -0.00001 0.00008 -0.00011 0.00002 0.00009 -0.00023 0.00004 -0.00003 -0.00002 0.00004 0.00020 -0.00027 -0.00012 0.00014 0.00002 0.00005 0.00016 0.00004 0.00013 -0.00017 -0.00005 0.00006 -0.00001 -0.00008 0.00005 0.00004 -0.00009 0.00002 0.00003 -0.00016 0.00006 0.00009 0.00002 -0.00003 0.00000 -0.00005 0.00004 0.00001 0.00003 0.00002 -0.00005 0.00004 -0.00003 -0.00002 -0.00042 -0.00023 -0.00043 0.00015 0.00029 -0.00042 -0.00024 -0.00047 0.00016 -0.00013 0.00010 0.00010 -0.00008 -0.00009 0.00084 0.00056 0.00081 0.00066 0.00038 0.00063 0.00097 0.00069 0.00094 -0.00099 -0.00093 -0.00067 -0.00061 -0.00091 -0.00084 -0.00089 -0.00046 -0.00052 -0.00009 -0.00071 -0.00027 0.00026 -0.00005 0.00020 -0.00012 -0.00003 -0.00018 0.00029 0.00014 0.00012 0.00018 -0.00018 -0.00011 -0.00013 -0.00009 0.00000 0.00004 0.00014 0.00047 -0.00030 0.00003 0.00007 0.00008 0.00001 0.00001 -0.00011 0.00005 -0.00015 0.00001 0.00007 -0.00008 0.00007 -0.00009 0.00016 0.00006 -0.00017 0.00004 -0.00014 0.00012 0.00011 -0.00018 -0.00003 0.00001 0.00002 0.00011 -0.00005 0.00019 0.00005 -0.00004 0.00002 0.00006 -0.00003 0.00003 0.00009 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00012 -0.00013 -0.00010 0.00006 0.00004 0.00011 -0.00015 0.00008 -0.00003 -0.00003 0.00005 -0.00005 0.00014 0.00003 -0.00026 0.00003 0.00012 -0.00013 0.00018 -0.00005 -0.00002 -0.00003 0.00005 0.00006 0.00006 -0.00013 -0.00010 0.00008 0.00004 0.00005 0.00007 -0.00012 0.00006 0.00003 -0.00009 0.00009 -0.00005 -0.00003 0.00007 0.00006 -0.00013 0.00005 -0.00002 -0.00003 0.00042 0.00067 0.00045 -0.00066 -0.00078 -0.00030 -0.00023 -0.00026 -0.00011 0.00019 -0.00024 -0.00023 0.00004 0.00005 0.00056 0.00054 0.00053 0.00042 0.00041 0.00039 0.00043 0.00042 0.00040 -0.00046 -0.00122 -0.00044 -0.00120 -0.00042 -0.00118 -0.00071 -0.00083 -0.00060 -0.00072 -0.00052 -0.00064 0.00016 0.00005 0.00095 0.00083 0.00006 0.00018 0.00018 0.00030 -0.00002 0.00006 -0.00013 -0.00005 -0.00012 -0.00016 -0.00023 -0.00027 0.00046 0.00012 0.00059 0.00025 -0.00011 -0.00012 -0.00019 -0.00020 -0.00002 0.00004 0.00003 0.00008 0.00018 0.00013 0.00020 0.00014 0.00011 -0.00005 -0.00024 -0.00001 -0.00016 0.00001 -0.00001 -0.00012 -0.00024 0.00003 -0.00006 0.00015 -0.00005 0.00022 0.00003 -0.00005 0.00003 0.00010 -0.00002 0.00001 0.00009 -0.00002 -0.00006 0.00001 0.00008 0.00001 0.00015 -0.00005 -0.00021 0.00008 0.00013 -0.00013 -0.00012 0.00005 -0.00003 0.00001 0.00023 -0.00030 0.00000 0.00017 -0.00023 0.00008 0.00028 -0.00012 0.00029 -0.00018 -0.00004 0.00001 0.00003 0.00000 0.00009 -0.00009 -0.00020 0.00010 0.00007 -0.00011 0.00013 -0.00003 0.00009 0.00000 -0.00010 0.00004 -0.00001 -0.00003 0.00010 0.00008 -0.00018 0.00009 -0.00005 -0.00004 0.00000 0.00044 0.00003 -0.00050 -0.00048 -0.00071 -0.00049 -0.00073 0.00005 0.00006 -0.00014 -0.00013 -0.00004 -0.00003 0.00141 0.00111 0.00134 0.00110 0.00079 0.00103 0.00141 0.00111 0.00134 -0.00145 -0.00214 -0.00112 -0.00181 -0.00132 -0.00202 -0.00159 -0.00128 -0.00112 -0.00081 -0.00123 -0.00092 0.00042 0.00000 0.00114 0.00072 0.00003 0.00001 0.00046 0.00044 0.00009 0.00024 -0.00031 -0.00016 -0.00025 -0.00025 -0.00023 -0.00023 0.00061 0.00060 0.00030 0.00028 -0.00004 -0.00005 -0.00018 -0.00019 -0.00013 0.00009 -0.00012 0.00010 0.00025 0.00004 0.00027 0.00005 3.68975 3.41237 3.65732 3.42804 2.39377 2.44445 2.43895 2.79671 2.89526 2.89005 2.09032 2.84801 2.08278 2.82153 2.70204 2.68389 2.69050 2.57694 2.06500 2.06236 2.64688 2.06755 2.64630 2.06853 2.67928 2.06555 1.77608 1.52794 2.16745 2.05301 2.06273 1.83271 1.93527 1.80330 2.10828 1.89357 1.86751 1.95271 1.85136 1.83434 1.86952 1.94961 2.00545 2.05224 2.11256 2.11838 2.17553 2.03131 2.07632 2.16355 2.02815 2.09068 1.98726 2.13036 2.16120 2.01122 2.05576 2.21615 2.09472 2.07722 2.11117 2.11002 2.08315 2.08997 2.08452 2.07702 2.12165 2.07281 2.12477 2.08555 -0.69363 -2.72648 1.42536 0.36012 -2.82485 -0.47789 -2.78235 1.50546 0.24303 -2.90966 3.13322 -0.00783 -0.00900 3.13314 -1.42167 0.60015 2.81046 0.77943 2.80126 -1.27163 2.94252 -1.31884 0.89146 -1.39964 1.74468 2.73037 -0.40849 0.55505 -2.58381 1.62169 -1.42317 -0.46644 2.77189 -2.64324 0.59508 3.10683 -0.02625 -0.03758 3.11252 -0.01883 -3.11557 3.11406 0.01731 3.11694 -0.01167 -0.01666 3.13792 -3.10461 0.04694 -0.00447 -3.13611 0.08241 -3.04689 3.12530 -0.00399 -3.13788 0.00315 -0.00953 3.13150 -0.00906 -3.13934 3.12255 -0.00773 -3.13231 -0.00178 0.00984 3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000022 0.003419 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.257746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 8 11 7 13 9 6 6 16 8 9 18 12 19 10 11 14 15 13 20 21 16 22 17 23 17 24 1.9525 1.8058 1.9355 1.814 1.2668 1.2935 1.2906 1.48 1.5322 1.5293 1.1062 1.507 1.1022 1.493 1.4298 1.4203 1.4237 1.3636 1.0928 1.0913 1.4006 1.0941 1.4004 1.0946 1.4178 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 7 4 4 5 2 2 2 8 8 9 1 1 1 7 7 12 3 3 7 9 9 11 1 1 10 8 8 13 2 2 12 10 10 16 11 11 17 6 6 14 15 15 16 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 13 5 16 16 8 9 18 9 18 18 7 12 19 12 19 19 7 10 10 11 14 14 10 15 15 13 20 20 12 21 21 16 22 22 17 23 23 14 17 17 16 24 24 101.7534 87.5471 124.1978 117.624 118.1782 105.0141 110.8897 103.3188 120.7973 108.4932 106.9873 111.899 106.075 105.0899 107.1288 111.7002 114.8879 117.5915 121.0237 121.3845 124.6509 116.3848 118.9624 123.9626 116.1992 119.792 113.8727 122.0549 123.8237 115.2403 117.7785 126.9776 120.0136 119.0156 120.9666 120.893 119.3561 119.7485 119.428 119.0 121.572 118.7579 121.7434 119.4957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 11 8 8 13 13 13 7 7 4 4 5 5 2 2 2 9 9 9 18 18 18 2 2 8 8 18 18 1 1 7 7 19 19 3 3 7 7 9 9 14 14 9 9 11 11 1 1 10 10 8 8 20 20 10 10 22 22 11 11 23 23 6 6 14 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 7 7 7 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 7 12 19 10 15 8 9 18 12 21 14 17 14 17 1 12 19 1 12 19 1 12 19 3 10 3 10 3 10 13 20 13 20 13 20 11 14 11 14 1 15 1 15 16 22 16 22 17 23 17 23 2 21 2 21 6 17 6 17 16 24 16 24 15 24 15 -39.7422 -156.2409 81.6653 20.662 -161.8245 -27.3405 -159.389 86.2987 13.922 -166.715 179.5282 -0.4411 -0.5131 179.5176 -81.5367 34.3228 160.9504 44.5953 160.4548 -72.9176 168.513 -75.6275 51.0 -80.1104 100.0858 156.5026 -23.3012 31.8779 -147.9259 93.007 -81.4683 -26.661 158.8637 -151.3763 34.1485 177.9843 -1.5041 -2.2187 178.293 -1.0803 -178.5095 178.3959 0.9667 178.5822 -0.6819 -0.9367 179.7992 -177.8668 2.7037 -0.243 -179.6726 4.6865 -174.6081 179.0498 -0.2448 -179.7852 0.1833 -0.5357 179.4328 -0.5118 -179.8758 178.9155 -0.4485 -179.483 -0.1044 0.5484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.25259999999986 AuxInfo=1/0/N:17,15,12,13,14,16,10,11,8,9,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1,14.1,15.1/rA:24SSO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s2;s1s7;s3s7;s9;s1s10;s8;s2s12;s10;s11;s6s14;s15s16;s7;s8;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.921430 0.000000 4.177012 2.806743 0.000000 6.632654 8.679571 6.355022 0.000000 6.654561 7.680394 5.051603 2.164477 0.000000 5.993252 7.631410 5.209832 1.219896 1.218717 0.000000 2.823826 1.838475 2.356743 7.247545 6.402134 6.241983 0.000000 1.836037 2.698569 3.692351 7.542712 7.113047 6.706093 1.522302 0.000000 3.077435 2.663194 1.208482 6.041321 5.067194 4.976473 1.515121 2.635109 0.000000 2.733998 4.008833 2.363189 4.724713 4.136274 3.770168 2.585081 3.064676 1.490738 0.000000 1.746720 4.503556 3.568882 4.925176 4.933954 4.247676 3.063331 2.812649 2.527123 1.399652 0.000000 2.618937 2.589322 4.549260 8.900455 8.477652 8.074629 2.476053 1.502139 3.712580 4.360624 4.038046 0.000000 3.564823 1.758127 4.300602 9.478399 8.813236 8.555405 2.626090 2.411236 3.790163 4.788445 4.773247 1.335635 0.000000 4.031755 5.146611 2.867841 3.570513 2.736245 2.488139 3.790638 4.423262 2.489169 1.402147 2.418046 5.751514 6.121167 0.000000 2.704795 5.899161 4.754928 4.121101 4.726682 3.766057 4.442754 4.062153 3.817375 2.444361 1.400848 5.239816 6.079337 2.819955 0.000000 4.514707 6.393975 4.240789 2.308938 2.310223 1.478666 4.955115 5.289167 3.774129 2.416648 2.769062 6.638743 7.177493 1.401059 2.418277 0.000000 4.002546 6.720793 5.025723 2.730110 3.575215 2.490425 5.231456 5.156102 4.304320 2.814877 2.410044 6.435448 7.170097 2.448842 1.392166 1.408556 0.000000 3.682379 2.430736 2.784615 7.501091 6.507262 6.462509 1.123310 2.175209 2.135140 3.133092 3.747242 3.137281 3.290478 4.111945 5.035793 5.292598 5.690964 0.000000 2.421219 3.552544 4.398834 7.661144 7.308369 6.877444 2.183315 1.118059 3.300275 3.528360 3.204337 2.176035 3.221706 4.758219 4.264956 5.507637 5.317108 2.312812 0.000000 2.926710 3.645507 5.583485 9.460783 9.236751 8.729605 3.481396 2.234863 4.679838 5.128713 4.554042 1.086219 2.153619 6.523014 5.581903 7.266546 6.875517 4.064743 2.574549 0.000000 4.472238 2.468252 5.151840 10.480287 9.804838 9.560154 3.673814 3.457702 4.775211 5.807341 5.768569 2.178797 1.082112 7.127078 7.043411 8.186743 8.159975 4.280585 4.209295 2.633660 0.000000 4.910269 5.258273 2.636103 3.915902 2.440718 2.708215 4.086575 5.020138 2.700275 2.177588 3.420858 6.302309 6.488058 1.100520 3.920234 2.176185 3.445022 4.252893 5.373006 7.173259 7.462106 0.000000 2.845301 6.498834 5.694323 4.789870 5.692578 4.646216 5.104815 4.421985 4.697444 3.433858 2.172469 5.430975 6.400400 3.912955 1.093019 3.412479 2.157801 5.734451 4.551679 5.564195 7.303333 5.013199 0.000000 4.876874 7.801998 6.096793 2.413678 3.899848 2.691614 6.307143 6.140597 5.401315 3.912152 3.415115 7.390499 8.183021 3.434885 2.172442 2.170719 1.097491 6.746436 6.234528 7.744237 9.158210 4.339063 2.505612 0.000000 0.9910945 0.2245368 0.1874642 -14.22854 -10.02440 -9.98087 -9.97942 -9.97918 -9.97327 -9.95636 -9.95443 -9.95423 -9.94870 -9.94819 -9.92908 -7.72370 -7.71191 -5.74673 -5.74109 -5.73516 -5.73282 -5.72936 -5.72087 -1.18007 -1.02014 -1.01016 -0.85687 -0.83756 -0.78967 -0.74332 -0.73914 -0.71701 -0.68685 -0.64055 -0.61481 -0.57992 -0.57093 -0.53237 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193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11895 -88.10803 -18.80308 -18.80306 -18.78972 -14.22854 -10.02440 -9.98087 -9.97942 -9.97918 -9.97327 -9.95636 -9.95443 -9.95423 -9.94870 -9.94819 -9.92908 -7.72370 -7.71191 -5.74673 -5.74109 -5.73516 -5.73282 -5.72936 -5.72087 -1.18007 -1.02014 -1.01016 -0.85687 -0.83756 -0.78967 -0.74332 -0.73914 -0.71701 -0.68685 -0.64055 -0.61481 -0.57992 -0.57093 -0.53237 -0.51042 -0.51019 -0.50286 -0.49094 -0.48135 -0.46282 -0.44795 -0.43610 -0.42868 -0.42475 -0.41346 -0.40056 -0.38319 -0.37377 -0.36805 -0.36149 -0.35154 -0.32243 -0.31412 -0.30475 -0.29237 -0.28434 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-0.59113 0.09795 -0.47729 -2.09799 -0.16599 -2.00650 0.66251 -0.67681 -0.01517 -1.05039 -0.00520 0.66177 0.46613 -0.01601 -0.19802 -0.00424 -0.52424 -0.43655 0.26288 0.20916 0.36630 -1.06009 -1.63227 0.82791 -0.81037 0.04091 -0.54036 -1.08215 -0.87697 1.17069 0.79505 0.30403 0.51097 0.05585 0.24729 -3.37124 -0.65316 -0.93520 0.20674 0.25926 -2.86990 -0.17948 -0.13651 -0.07344 -0.02979 -0.02954 -0.05243 0.08084 -0.00281 0.10396 0.05533 -0.12350 -0.07848 0.02518 0.13939 -0.06599 -0.04562 -0.08427 0.02566 -0.06921 -0.00047 -0.00422 -0.05027 -0.06674 0.03038 -0.01117 0.00606 0.01209 -0.02750 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22733 0.97793 1.00699 1.07987 0.84943 1.79072 1.80230 1.80416 0.21172 0.21001 0.20974 0.60689 0.75422 0.77722 0.28554 0.64966 0.71384 0.74106 1.22732 0.97787 1.00755 1.09091 0.84100 1.79224 1.79837 1.80583 0.21180 0.21045 0.20954 0.62201 0.70590 0.79798 0.38622 0.52075 0.73378 1.13248 0.85916 0.97787 0.85022 1.30916 1.08356 1.00356 0.40866 0.20252 0.30434 1.13260 0.85893 0.98197 0.90616 1.12371 1.17851 1.04862 0.28167 0.31738 0.35423 1.13260 0.85893 0.98270 0.90508 1.37592 0.93022 1.04409 0.42905 0.16832 0.34986 1.15949 0.83052 0.90062 0.55633 1.02361 0.97721 0.98603 0.17070 0.07204 0.29023 1.17429 0.81396 0.70966 0.78985 0.85929 0.87010 0.92009 0.06855 0.09558 0.30907 1.17433 0.81402 0.71744 0.74666 0.87698 0.84469 0.91177 0.10184 0.08252 0.26718 1.17450 0.81372 0.79020 0.30520 0.91171 0.86223 0.73871 0.02368 0.08230 0.12440 1.17426 0.81378 0.74950 0.41787 0.91700 0.91098 0.81583 -0.15526 -0.32800 0.21942 1.17433 0.81373 0.74463 0.70296 0.90112 0.93999 0.78258 0.03195 0.09266 0.24489 1.17435 0.81419 0.74969 0.41818 0.84989 0.93666 0.83943 0.04447 0.11356 0.14654 1.17441 0.81411 0.76204 0.62202 0.92623 0.87226 0.82830 0.17749 0.06074 0.24748 1.17437 0.81390 0.75501 0.59341 0.91640 0.97781 0.72248 0.14096 0.20887 0.19030 1.17433 0.81403 0.75153 0.53295 0.90905 0.95156 0.77527 -0.07346 0.16982 0.22166 1.17434 0.81394 0.76459 0.36414 0.80910 0.93192 0.85437 -0.05935 -0.24679 0.22928 1.17439 0.81399 0.75775 0.57039 0.96125 0.92495 0.72817 0.14232 0.09422 0.20526 0.49856 0.16981 0.50498 0.17184 0.51282 0.22112 0.50978 0.20767 0.49953 0.18448 0.51207 0.22261 0.50452 0.20293 -4.6658 -4.2228 -2.2066 6.6686 -122.6508 -116.0117 -109.5370 -1.4022 3.2242 -2.2574 -6.5843 0.0548 6.5295 -1.4022 3.2242 -2.2574 -73.1401 -27.5524 -8.0359 53.9913 -37.0922 8.8884 44.9552 7.3327 -6.1357 -1.0490 -5850.1771 -1294.1207 -201.2211 62.4988 -136.9220 53.5345 -30.7182 -19.2842 -9.4974 -1186.7292 -946.1103 -253.9006 24.0120 9.7264 25.3380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.25259999999986 AuxInfo=1/0/N:17,15,12,13,14,16,10,11,8,9,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1,14.1,15.1/rA:24SSO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s2;s1s7;s3s7;s9;s1s10;s8;s2s12;s10;s11;s6s14;s15s16;s7;s8;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661635 0.000000 4.564606 3.421678 0.000000 6.766999 8.398796 6.329853 0.000000 6.825361 7.537281 4.849547 2.283792 0.000000 6.095273 7.359991 5.079924 1.293547 1.290639 0.000000 2.896805 1.935498 2.395480 7.446663 6.564784 6.373167 0.000000 1.952472 2.762321 3.757201 7.777835 7.292940 6.864564 1.532232 0.000000 3.298640 2.862853 1.266811 6.105381 5.057267 4.960823 1.529335 2.661981 0.000000 2.861839 3.831897 2.404852 4.817406 4.198988 3.794778 2.635521 3.135572 1.492972 0.000000 1.805773 4.152811 3.724127 5.023692 5.035403 4.293602 3.105458 2.917077 2.588614 1.429846 0.000000 2.777183 2.694398 4.840350 9.135378 8.673047 8.242373 2.445202 1.507022 3.870184 4.487611 4.171713 0.000000 3.475291 1.814043 4.791756 9.464568 8.857750 8.518983 2.595453 2.407046 3.993629 4.791081 4.670151 1.363608 0.000000 4.157224 4.992038 2.783487 3.641354 2.778883 2.487809 3.895378 4.531897 2.476045 1.420281 2.455283 5.899532 6.143189 0.000000 2.749171 5.467976 4.872609 4.168460 4.803535 3.775143 4.528258 4.236346 3.871142 2.468681 1.423735 5.420322 5.950064 2.825069 0.000000 4.615867 6.102791 4.183632 2.374677 2.379127 1.480022 5.075309 5.444445 3.775634 2.443159 2.813593 6.807479 7.133418 1.400619 2.425201 0.000000 4.074840 6.321803 5.069020 2.768756 3.655694 2.497025 5.352715 5.345420 4.343740 2.853442 2.456722 6.624985 7.069809 2.459915 1.400391 1.417773 0.000000 3.863439 2.440539 2.512463 8.173146 7.079444 7.037563 1.106181 2.155599 2.133308 3.456263 4.081868 2.799875 2.941939 4.563331 5.491403 5.832203 6.240501 0.000000 2.479401 3.757920 4.065881 7.860031 7.390154 6.968670 2.193495 1.102186 3.065565 3.445708 3.241957 2.209975 3.332782 4.730108 4.444124 5.593228 5.496343 2.458475 0.000000 3.281225 3.746016 5.845637 9.873783 9.546955 9.047171 3.460413 2.283262 4.854892 5.360534 4.869215 1.092763 2.170819 6.774592 5.996426 7.592110 7.276611 3.701219 2.613714 0.000000 4.374879 2.515382 5.743539 10.430752 9.841447 9.503578 3.650054 3.459519 5.022527 5.824427 5.659948 2.200171 1.091350 7.156310 6.882412 8.126025 8.024552 3.893075 4.333612 2.628583 0.000000 5.032561 5.219896 2.415003 3.995692 2.464434 2.713561 4.169376 5.081417 2.642052 2.172961 3.444093 6.416749 6.549811 1.094112 3.919172 2.176190 3.453603 4.635430 5.261160 7.349551 7.546511 0.000000 2.837527 6.009573 5.848504 4.827130 5.773968 4.657595 5.178623 4.601307 4.762376 3.456975 2.180182 5.613189 6.225506 3.919608 1.094610 3.421099 2.163442 6.164127 4.788957 6.026355 7.081226 5.013716 0.000000 4.931241 7.352282 6.128172 2.423800 3.977215 2.695393 6.430100 6.341605 5.435532 3.946158 3.457296 7.584165 8.052750 3.439733 2.183223 2.175043 1.093039 7.324476 6.457197 8.174109 8.978704 4.343218 2.518692 0.000000 0.9132696 0.2214098 0.1890349 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6757 LenP2D= 21896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1498.33766477731 -1497.84959320023 0.488071577080 -1496.14857956403 1.701013636197 -1498.52470502927 -2.376125465241 -1498.65744345461 -0.132738425339 -1498.61213081431 0.045312640295 -1498.69488365527 -0.082752840952 -1498.73618025955 -0.041296604280 -1498.73670272532 -0.000522465771 -1498.73701301331 -0.000310287990 -1498.73702122142 -0.000008208112 -1498.73702353102 -0.000002309604 -1498.73702480164 -0.000001270615 -1498.73720210185 -0.000177300209 -1498.73720181458 0.000000287267 -1498.73720232888 -0.000000514297 -1498.73720248680 -0.000000157926 -1498.73720255152 -0.000000064721 -1498.73720257354 -0.000000022013 -1498.73720257437 -0.000000000830 -1498.73720257445 -0.000000000082 -1498.73720257441 0.000000000040 -1498.73720257 22 1.494907810102e+03 -6.309762946353e+03 1.927565630866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83565266e+00 -1.66137934e+00 -8.68140206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.009417938 -0.037803844 0.019626934 -0.020045376 0.045812527 0.021127538 0.010152167 0.071206773 0.029680251 0.072713427 -0.064918051 0.008520361 0.008546325 0.097372066 -0.010909913 -0.067050449 -0.026545671 0.001763443 -0.000943125 0.003715874 -0.017820670 -0.007404325 -0.004585184 -0.024276399 0.009984613 -0.059407461 -0.028614466 0.003710847 0.011484668 -0.001183943 0.003925763 -0.003245805 -0.005569189 -0.005076180 -0.022202505 -0.016630683 -0.007193922 0.002228696 0.000260481 0.007831210 0.011195453 -0.000863428 0.006375571 -0.006956308 0.001862325 -0.009795289 -0.002701768 0.000554977 0.013732351 -0.004964251 0.001585995 0.000632328 -0.004304753 0.008849767 0.000964750 0.001491674 0.008893879 -0.003734921 -0.004174678 0.001039037 -0.004442821 -0.000743765 0.002702825 -0.000762217 -0.004081997 0.000426634 -0.001259384 -0.000251243 -0.000484846 -0.001443405 0.002379555 -0.000540911 0.097372066 0.024359279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1498.77674777709 -1498.77681769577 -0.000069918688 -1498.77681402200 0.000003673773 -1498.77681925683 -0.000005234828 -1498.77693542437 -0.000116167541 -1498.77693411426 0.000001310111 -1498.77693555138 -0.000001437124 -1498.77693566124 -0.000000109863 -1498.77693582831 -0.000000167070 -1498.77693583723 -0.000000008919 -1498.77693583749 -0.000000000261 -1498.77693583761 -0.000000000116 -1498.77693583756 0.000000000052 -1498.77693584 13 1.493448333644e+03 -6.257716318595e+03 1.902538338425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127729 -88.127150 -18.803577 -18.803434 -18.784242 -14.214797 -10.025869 -9.990008 -9.989149 -9.986429 -9.982024 -9.964986 -9.963189 -9.957030 -9.953759 -9.952273 -9.944736 -7.728336 -7.728239 -5.751293 -5.751229 -5.746845 -5.746402 -5.738160 -5.737660 -1.112691 -0.981718 -0.957479 -0.843593 -0.828766 -0.777073 -0.737634 -0.727235 -0.709794 -0.686754 -0.639680 -0.614760 -0.582185 -0.570435 -0.530589 -0.508030 -0.504122 -0.484144 -0.475977 -0.472908 -0.453620 -0.440655 -0.428319 -0.424395 -0.421829 -0.404017 -0.399411 -0.382855 -0.376245 -0.360326 -0.357049 -0.342708 -0.326082 -0.321961 -0.304699 -0.294470 -0.275451 -0.267961 -0.260632 -0.242260 -0.235892 -0.227711 -0.217528 -0.143002 -0.135396 -0.081178 -0.067055 -0.061524 -0.031593 -0.024293 0.015291 0.028963 0.055341 0.074396 0.078921 0.091149 0.103322 0.105366 0.124560 0.130108 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31.338693 41.445840 41.521224 41.552351 191.584820 191.735165 121.096192 121.095854 29.116723 29.116921 29.116793 22.046838 15.955428 15.954160 15.957809 15.953827 15.955618 15.955580 15.953001 15.954075 15.952813 15.954269 15.956219 18.392551 18.393353 17.452569 17.454594 17.460106 17.460632 17.472163 17.473621 2.494415 2.598908 2.816721 1.588264 1.561585 1.860255 1.715840 1.969043 1.670479 2.040006 2.088216 1.736554 1.873861 1.549419 1.440736 2.155508 1.640127 1.191307 1.580470 1.691639 1.857729 2.109231 1.566588 1.627333 1.339268 1.402450 1.380087 1.882152 1.419512 1.601624 1.629227 1.754426 1.816171 1.730594 1.431925 1.468002 1.805476 2.022852 2.389955 2.569414 2.377017 1.855038 1.773033 2.417128 1.925326 1.743420 1.723521 1.978166 1.853089 1.955740 2.340892 2.269624 3.003600 1.702614 1.498354 1.353532 1.771284 1.473312 1.439305 1.713607 1.943347 1.688420 1.823917 2.078041 1.735233 1.462408 1.549000 2.232157 2.365591 1.567178 1.472361 1.300408 1.191299 1.505839 1.672931 1.560543 1.558287 1.474620 1.504261 1.572274 1.837409 1.750209 1.722358 1.680069 2.043986 1.840867 1.880698 1.534770 2.166588 2.048381 1.956214 1.676750 2.496682 1.971126 1.839162 2.227928 2.322721 2.410829 2.590605 2.229850 1.880629 2.380304 2.444135 2.580981 2.150843 2.373386 2.749655 2.701845 2.598459 2.886606 2.505243 2.710080 2.506546 2.333224 2.635763 2.228530 2.606682 2.494397 2.327636 2.535745 2.539167 2.254948 2.565403 2.451825 2.302875 2.737766 2.615306 2.831776 2.634694 2.840636 2.807024 2.980105 3.032936 3.126185 3.294747 3.010217 2.924913 3.016575 2.897023 3.011146 2.709367 2.803981 2.735372 2.776169 2.997129 3.952426 2.985504 4.863614 5.182625 5.363665 13.845303 13.875218 13.851267 13.885215 13.870165 13.871056 29.720271 29.786276 57.410316 57.398127 57.416385 57.409814 57.405010 57.405367 57.395125 57.398632 57.380424 57.396328 57.384080 80.066903 105.851706 105.843360 105.838435 495.165897 495.331028 1.493448333644D+03 PT2762.100S Thu Mar 1 00:21:23 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O N C C C C C C C C C C C H H H H H H H 0.301385 0.319412 -0.131524 -0.183786 -0.176774 0.033212 -0.610433 -0.537427 0.173365 0.464617 -0.428831 -0.086951 -0.485067 -0.493507 -0.226739 0.364461 -0.372689 0.331630 0.323183 0.266066 0.282547 0.315981 0.265319 0.292551 0.00000 -14.21480 -10.02587 -9.99001 -9.98915 -9.98643 -9.98202 -9.96499 -9.96319 -9.95703 -9.95376 -9.95227 -9.94474 -7.72834 -7.72824 -5.75129 -5.75123 -5.74684 -5.74640 -5.73816 -5.73766 -1.11269 -0.98172 -0.95748 -0.84359 -0.82877 -0.77707 -0.73763 -0.72723 -0.70979 -0.68675 -0.63968 -0.61476 -0.58219 -0.57044 -0.53059 -0.50803 -0.50412 -0.48414 -0.47598 -0.47291 -0.45362 -0.44066 -0.42832 -0.42439 -0.42183 -0.40402 -0.39941 -0.38285 -0.37624 -0.36033 -0.35705 -0.34271 -0.32608 -0.32196 -0.30470 -0.29447 -0.27545 -0.26796 -0.26063 -0.24226 -0.23589 -0.22771 -0.21753 -0.14300 -0.13540 -0.08118 -0.06706 -0.06152 -0.03159 -0.02429 0.01529 0.02896 0.05534 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12773 -88.12715 -18.80358 -18.80343 -18.78424 -14.21480 -10.02587 -9.99001 -9.98915 -9.98643 -9.98202 -9.96499 -9.96319 -9.95703 -9.95376 -9.95227 -9.94474 -7.72834 -7.72824 -5.75129 -5.75123 -5.74684 -5.74640 -5.73816 -5.73766 -1.11269 -0.98172 -0.95748 -0.84359 -0.82877 -0.77707 -0.73763 -0.72723 -0.70979 -0.68675 -0.63968 -0.61476 -0.58219 -0.57044 -0.53059 -0.50803 -0.50412 -0.48414 -0.47598 -0.47291 -0.45362 -0.44066 -0.42832 -0.42439 -0.42183 -0.40402 -0.39941 -0.38285 -0.37624 -0.36033 -0.35705 -0.34271 -0.32608 -0.32196 -0.30470 -0.29447 -0.27545 -0.26796 -0.26063 -0.24226 -0.23589 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22726 0.97903 1.00641 1.08527 0.88161 1.78999 1.79886 1.80536 0.21213 0.21106 0.20991 0.59247 0.70261 0.78648 0.33121 0.62299 0.77907 0.74110 1.22726 0.97870 1.00742 1.09446 0.87303 1.79385 1.80295 1.79700 0.21170 0.20999 0.21131 0.63878 0.75975 0.67928 0.47618 0.68847 0.54543 1.13256 0.85910 0.97926 0.87320 1.33483 1.06346 0.95842 0.42998 0.21627 0.34350 1.13276 0.85882 0.99124 0.93076 1.09857 1.15074 1.03575 0.30671 0.33710 0.36657 1.13277 0.85881 0.99238 0.93010 1.36375 0.87993 1.04040 0.44646 0.18850 0.36561 1.15966 0.83047 0.89439 0.64423 0.99546 0.95117 0.96306 0.16365 0.07264 0.30264 1.17441 0.81390 0.71133 0.81497 0.87942 0.89347 0.82042 0.13462 0.12187 0.18127 1.17445 0.81400 0.72089 0.74157 0.85853 0.81162 0.90844 0.09765 0.05008 0.31164 1.17460 0.81375 0.78649 0.36730 0.91138 0.86612 0.69220 0.01788 0.05259 0.16902 1.17431 0.81382 0.74723 0.46365 0.90788 0.89393 0.81662 -0.16502 -0.34066 0.21497 1.17445 0.81375 0.73992 0.77587 0.87616 0.92031 0.76598 0.03806 0.08001 0.24296 1.17440 0.81422 0.75157 0.44987 0.85469 0.87676 0.86865 0.06333 0.16653 0.07040 1.17451 0.81412 0.76245 0.62896 0.88929 0.81951 0.86343 0.16509 0.15852 0.15022 1.17438 0.81390 0.75648 0.59864 0.90877 0.98155 0.71845 0.13199 0.19463 0.17973 1.17436 0.81405 0.75173 0.53842 0.89849 0.94419 0.77885 -0.07607 0.16126 0.22087 1.17436 0.81396 0.76327 0.37755 0.80244 0.92731 0.85545 -0.08253 -0.22340 0.21181 1.17441 0.81400 0.75929 0.56942 0.95554 0.91680 0.73262 0.14076 0.09733 0.20435 0.50224 0.14962 0.50873 0.16641 0.50835 0.23016 0.50657 0.23151 0.49887 0.16896 0.51165 0.23093 0.50514 0.19975 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O N C C C C C C C C C C C H H H H H H H 0.237185 0.263343 -0.190586 -0.209018 -0.198708 0.022638 -0.545669 -0.488878 0.148676 0.473256 -0.427469 -0.090414 -0.426106 -0.458515 -0.206145 0.379801 -0.364506 0.348142 0.324862 0.261497 0.261919 0.332164 0.257423 0.295109 0.00000 -2.56064259e+00 -1.78846262e+00 -4.90000507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5085 -4.5458 -1.2455 8.0359 -119.7345 -118.0243 -109.1502 -3.1176 1.9519 1.2258 -4.0982 -2.3880 6.4861 -3.1176 1.9519 1.2258 -127.2392 -12.9818 -15.0151 44.6467 -34.0417 -7.8278 30.7684 12.3509 3.2884 -5.5168 -5834.6445 -1302.7330 -318.9369 -14.6176 -148.5141 -62.7116 -2.0776 -10.1032 4.7216 -1168.7999 -926.0568 -269.3462 22.4246 16.5414 -3.9212 0 -1498.7769358 8.89E-9 4.648E-5 -3.0468922,-1.7754013,4.8222935,-2.3178642,1.4512142,0.9113642 C01 [X(C11H7N1O3S2)] -2.5606426 -1.7884626 -0.4900005 @ 0.000014143 0.000017366 0.000016215 0.000043151 -0.000015194 -0.000050717 -0.000088866 -0.000138817 0.000027359 0.000027348 0.000018292 0.000001075 0.000030539 0.000007371 0.000004912 -0.000070479 -0.000018465 -0.000036377 -0.000083447 -0.000042421 0.000029491 0.000044876 0.000029615 -0.000037108 0.000073213 0.000223620 -0.000058766 0.000057490 -0.000042133 0.000059900 -0.000023481 -0.000050325 -0.000000459 -0.000053931 -0.000025974 -0.000014733 0.000014355 0.000034897 0.000044500 -0.000070064 -0.000000497 -0.000028537 0.000037707 0.000025726 -0.000010086 0.000093643 0.000025263 0.000003900 -0.000043896 -0.000017310 0.000005677 -0.000006589 -0.000010626 0.000018341 0.000006956 0.000003200 0.000016641 -0.000003967 0.000016447 -0.000004117 -0.000003560 -0.000026964 0.000012539 0.000001207 -0.000006637 0.000006978 0.000002187 -0.000005894 0.000000478 0.000001466 -0.000000539 -0.000007106 258.25259999999986 AuxInfo=1/0/N:17,15,12,13,14,16,10,11,8,9,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1,14.1,15.1/rA:24SSO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s2;s1s7;s3s7;s9;s1s10;s8;s2s12;s10;s11;s6s14;s15s16;s7;s8;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000268895 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H7NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.25259999999986 0 1 AuxInfo=1/0/N:17,15,12,13,14,16,10,11,8,9,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1,14.1,15.1/rA:24SSO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s2;s1s7;s3s7;s9;s1s10;s8;s2s12;s10;s11;s6s14;s15s16;s7;s8;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17829.inp" -scrdir="/scratch/" chk=000268895-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 000268895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000223 0.000048 0.024216 0.007159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.516958e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1362.9526824660 200 460 200 68 68 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.25259999999986 AuxInfo=1/0/N:17,15,12,13,14,16,10,11,8,9,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1,14.1,15.1/rA:24SSO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s2;s1s7;s3s7;s9;s1s10;s8;s2s12;s10;s11;s6s14;s15s16;s7;s8;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661635 0.000000 4.564606 3.421678 0.000000 6.766999 8.398796 6.329852 0.000000 6.825362 7.537281 4.849547 2.283792 0.000000 6.095273 7.359991 5.079924 1.293547 1.290639 0.000000 2.896805 1.935498 2.395481 7.446663 6.564785 6.373167 0.000000 1.952472 2.762322 3.757201 7.777835 7.292940 6.864564 1.532232 0.000000 3.298641 2.862854 1.266811 6.105381 5.057267 4.960822 1.529335 2.661981 0.000000 2.861840 3.831897 2.404852 4.817406 4.198988 3.794778 2.635522 3.135572 1.492972 0.000000 1.805773 4.152811 3.724126 5.023692 5.035403 4.293602 3.105457 2.917077 2.588613 1.429846 0.000000 2.777183 2.694399 4.840351 9.135379 8.673048 8.242373 2.445202 1.507023 3.870185 4.487612 4.171713 0.000000 3.475292 1.814043 4.791755 9.464568 8.857750 8.518982 2.595452 2.407046 3.993628 4.791081 4.670150 1.363608 0.000000 4.157224 4.992039 2.783488 3.641354 2.778883 2.487809 3.895379 4.531897 2.476045 1.420281 2.455283 5.899533 6.143189 0.000000 2.749171 5.467976 4.872610 4.168460 4.803535 3.775143 4.528259 4.236346 3.871142 2.468682 1.423736 5.420322 5.950064 2.825069 0.000000 4.615867 6.102791 4.183632 2.374677 2.379127 1.480022 5.075309 5.444445 3.775634 2.443158 2.813593 6.807479 7.133418 1.400619 2.425201 0.000000 4.074839 6.321802 5.069020 2.768756 3.655695 2.497025 5.352715 5.345420 4.343739 2.853442 2.456722 6.624985 7.069809 2.459915 1.400391 1.417773 0.000000 3.863439 2.440539 2.512462 8.173145 7.079444 7.037562 1.106180 2.155599 2.133308 3.456262 4.081867 2.799876 2.941939 4.563330 5.491403 5.832203 6.240501 0.000000 2.479401 3.757920 4.065880 7.860030 7.390154 6.968669 2.193494 1.102186 3.065564 3.445708 3.241957 2.209976 3.332781 4.730108 4.444124 5.593228 5.496343 2.458475 0.000000 3.281225 3.746016 5.845636 9.873782 9.546955 9.047171 3.460412 2.283262 4.854892 5.360534 4.869215 1.092763 2.170819 6.774592 5.996426 7.592109 7.276610 3.701219 2.613713 0.000000 4.374879 2.515382 5.743539 10.430751 9.841447 9.503577 3.650053 3.459519 5.022527 5.824427 5.659947 2.200171 1.091350 7.156311 6.882412 8.126025 8.024552 3.893075 4.333612 2.628583 0.000000 5.032560 5.219896 2.415003 3.995692 2.464434 2.713560 4.169377 5.081417 2.642051 2.172960 3.444092 6.416750 6.549810 1.094111 3.919172 2.176190 3.453602 4.635430 5.261159 7.349551 7.546511 0.000000 2.837527 6.009574 5.848504 4.827130 5.773968 4.657595 5.178623 4.601307 4.762376 3.456976 2.180183 5.613189 6.225506 3.919609 1.094611 3.421099 2.163442 6.164127 4.788957 6.026355 7.081226 5.013715 0.000000 4.931241 7.352283 6.128172 2.423800 3.977216 2.695394 6.430101 6.341605 5.435532 3.946159 3.457297 7.584166 8.052750 3.439733 2.183223 2.175043 1.093039 7.324476 6.457197 8.174109 8.978704 4.343218 2.518693 0.000000 C11H7NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.25259999999986 AuxInfo=1/0/N:17,15,12,13,14,16,10,11,8,9,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1,14.1,15.1/rA:24SSO1O1O1NCCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s2;s1s7;s3s7;s9;s1s10;s8;s2s12;s10;s11;s6s14;s15s16;s7;s8;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9132695 0.2214098 0.1890349 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= 7750 NPrTT= 39157 LenC2= 6757 LenP2D= 21896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1498.33514539889 -1497.63279102889 0.702354370001 -1496.15112267594 1.481668352949 -1498.49179860775 -2.340675931808 -1498.55669356645 -0.064894958709 -1498.65607455013 -0.099380983679 -1498.75400024539 -0.097925695260 -1498.77361109592 -0.019610850531 -1498.77578842658 -0.002177330657 -1498.77660823991 -0.000819813330 -1498.77668132418 -0.000073084272 -1498.77674495609 -0.000063631910 -1498.77678765903 -0.000042702940 -1498.77680183188 -0.000014172846 -1498.77680335265 -0.000001520769 -1498.77693737349 -0.000134020844 -1498.77693727429 0.000000099199 -1498.77693685814 0.000000416153 -1498.77693755077 -0.000000692633 -1498.77693766408 -0.000000113311 -1498.77693766605 -0.000000001964 -1498.77693766628 -0.000000000235 -1498.77693766635 -0.000000000071 -1498.77693766633 0.000000000020 -1498.77693767 24 1.493448316266e+03 -6.257716171719e+03 1.902538235321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 939524096 MDV= 737367725 LenX= 737367725 LenY= 737327284 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082664. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 9.82D+02 2.36D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 4.79D+02 4.25D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 1.75D+00 1.25D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 3.02D-03 7.08D-03. 70 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 9.22D-07 1.06D-04. 23 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 7.57D-11 9.90D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 1.94D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 384 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.811 6.883 170.858 -2.194 0.733 94.135 567.804 27.892 486.303 -9.252 9.380 194.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.700S Thu Mar 1 00:27:25 2018 -88.12773 -88.12715 -18.80358 -18.80343 -18.78424 -14.21480 -10.02587 -9.99001 -9.98915 -9.98643 -9.98202 -9.96499 -9.96319 -9.95703 -9.95376 -9.95227 -9.94473 -7.72834 -7.72824 -5.75129 -5.75123 -5.74685 -5.74640 -5.73816 -5.73766 -1.11269 -0.98172 -0.95748 -0.84359 -0.82877 -0.77707 -0.73764 -0.72724 -0.70979 -0.68675 -0.63968 -0.61476 -0.58219 -0.57044 -0.53059 -0.50803 -0.50412 -0.48414 -0.47598 -0.47291 -0.45362 -0.44066 -0.42832 -0.42440 -0.42183 -0.40402 -0.39941 -0.38286 -0.37625 -0.36033 -0.35705 -0.34271 -0.32608 -0.32196 -0.30470 -0.29447 -0.27545 -0.26796 -0.26063 -0.24226 -0.23589 -0.22771 -0.21753 -0.14300 -0.13540 -0.08118 -0.06706 -0.06152 -0.03159 -0.02429 0.01529 0.02896 0.05534 0.07440 0.07892 0.09115 0.10332 0.10537 0.12456 0.13011 0.13755 0.14250 0.14993 0.16377 0.18117 0.18495 0.19168 0.20242 0.21949 0.23579 0.23725 0.24512 0.25790 0.26026 0.27375 0.27621 0.28183 0.28976 0.29416 0.30557 0.31016 0.31631 0.32782 0.32914 0.33689 0.35000 0.35321 0.35896 0.36494 0.37729 0.38730 0.39515 0.40160 0.41183 0.41997 0.43251 0.44757 0.46283 0.46533 0.48207 0.48581 0.49392 0.51937 0.53098 0.53726 0.55312 0.56446 0.57032 0.57728 0.58889 0.60199 0.62433 0.63496 0.64410 0.66453 0.66896 0.67843 0.71151 0.72976 0.73471 0.74122 0.75636 0.77583 0.81140 0.82496 0.83603 0.85466 0.86641 0.89233 0.90015 0.92799 0.95910 0.96348 0.99033 1.01584 1.03113 1.04105 1.10865 1.12042 1.12955 1.15673 1.19480 1.25447 1.30336 1.32398 1.37032 1.41189 1.54333 1.66203 1.74486 5.07519 5.10230 5.11394 5.14612 5.20118 5.25735 7.34340 7.47733 22.25287 22.38765 22.47724 22.52408 22.53697 22.56144 22.60708 22.64619 22.64748 22.67993 22.74204 31.33869 41.44584 41.52122 41.55235 191.58482 191.73516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O N C C C C C C C C C C C H H H H H H H 0.237177 0.263351 -0.190569 -0.209020 -0.198706 0.022640 -0.545666 -0.488881 0.148642 0.473199 -0.427433 -0.090418 -0.426094 -0.458492 -0.206124 0.379793 -0.364502 0.348147 0.324865 0.261494 0.261914 0.332163 0.257418 0.295104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O O O N C C C C C C C C C C C 0.237177 0.263351 -0.190569 -0.209020 -0.198706 0.022640 -0.197520 -0.164016 0.148642 0.473199 -0.427433 0.171076 -0.164180 -0.126329 0.051295 0.379793 -0.069398 0.00000 2.59670840e+00 1.73983656e+00 -4.75021410e-01 2.85811477e+02 6.88321728e+00 1.70857634e+02 -2.19361881e+00 7.33382174e-01 9.41352932e+01 -14.9690 -8.3191 -3.4355 -0.0024 -0.0009 0.0013 20.6902 51.3214 67.6799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2963 51.2797 67.6536 100.2213 135.5724 142.3293 167.9942 208.7437 257.6828 279.5243 299.8951 351.4008 378.6366 417.1879 428.5358 467.6677 491.0190 505.5629 510.7126 533.9818 594.2369 607.4634 643.9598 659.1694 690.1980 697.3586 719.8336 735.7886 744.3138 781.4052 810.2103 845.7367 862.0639 899.0698 968.6692 985.1785 994.3643 1027.2976 1048.0355 1089.6368 1096.5728 1106.4042 1132.0790 1150.3031 1175.2706 1208.7995 1235.2923 1258.0439 1266.6930 1280.8416 1285.8372 1365.8715 1393.8274 1405.7653 1443.9529 1553.5179 1564.3568 1570.6000 1600.8947 3027.2361 3067.8323 3152.2130 3173.4009 3175.7095 3186.2855 3212.2525 10.6538 12.5432 8.7450 10.7131 10.0580 7.1183 7.8638 5.3151 9.5600 7.4060 8.4101 11.1438 7.7317 6.5819 3.8065 6.0469 5.0010 9.6790 7.3499 7.8043 3.3860 7.9658 7.9180 6.1687 4.8269 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