Gaussian 09 GINC-KIMIK2030 CBGUSER 000282449 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:8,9,16,14,15,12,13,7,6,10,11,5,1,3,2,4/E:(1,2)(4,5)(6,7)(10,11)(13,15)(14,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:30OOO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15194.inp" -scrdir="/scratch/" chk=000282449.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 000282449 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 10 29 11 30 10 11 6 7 8 9 10 11 17 12 13 18 19 20 21 22 23 14 24 15 25 16 26 16 27 28 1.3777 0.9963 1.3759 0.9964 1.2044 1.2052 1.5782 1.5294 1.5392 1.5316 1.5128 1.5109 1.1337 1.404 1.4032 1.098 1.0967 1.0961 1.1021 1.0956 1.0986 1.3975 1.0894 1.3973 1.0942 1.3979 1.0887 1.3977 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 10 11 6 6 6 7 7 8 5 5 5 10 10 11 5 5 12 5 5 5 18 18 19 5 5 5 21 21 22 1 1 3 2 2 4 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 7 8 9 8 9 9 10 11 17 11 17 17 12 13 13 18 19 20 19 20 20 21 22 23 22 23 23 3 6 6 4 6 6 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 112.825 112.756 106.4485 108.231 110.5566 110.9481 112.3087 108.2812 113.2327 110.6373 107.3141 109.9289 107.3731 108.1448 120.5677 120.6939 118.7248 110.6126 111.9541 112.8383 106.5598 107.4788 107.0746 112.4014 111.2556 111.9411 107.2644 106.0218 107.6408 119.8437 108.0464 132.1046 120.2981 108.7825 130.9145 120.6027 120.4754 118.9219 120.6742 119.9866 119.3313 120.2339 119.7894 119.9767 120.199 119.7293 120.0714 119.5522 120.217 120.2304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 29 29 30 30 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 17 17 5 5 10 10 17 17 5 5 13 13 5 5 12 12 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 6 4 6 10 11 17 10 11 17 10 11 17 12 13 12 13 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 3 1 3 1 3 2 4 2 4 2 4 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 1.0203 -179.7197 -1.0178 179.7046 64.6831 -171.3964 -53.6232 -175.9943 -52.0739 65.6993 -57.5542 66.3663 -175.8605 85.6479 -92.9903 -31.8883 149.4735 -153.2293 28.1325 -167.2381 74.0809 -46.8007 -50.7948 -169.4757 69.6427 72.8839 -45.7971 -166.6786 60.901 -178.7823 -58.3008 -57.833 62.4837 -177.0349 179.3106 -60.3727 60.1088 -157.4123 21.7225 78.2807 -102.5844 -39.1402 139.9946 105.2573 -73.9173 -128.9458 51.8796 -12.0061 168.8193 -179.8866 0.163 -1.2219 178.8277 179.9353 0.9617 1.2724 -177.7012 0.3747 -179.679 -179.6741 0.2722 -0.475 179.7226 178.5053 -1.2971 0.4432 -179.7891 -179.5029 0.2647 -0.3937 179.8387 179.408 -0.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 39718 LenC2= 7267 LenP2D= 24655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00202 0.00274 0.00394 0.00481 0.01053 0.01559 0.01969 0.01999 0.02012 0.02086 0.02100 0.02117 0.02119 0.02121 0.02123 0.02145 0.03786 0.04040 0.04267 0.05081 0.05187 0.05308 0.05494 0.05598 0.05714 0.05943 0.07079 0.07437 0.14467 0.14815 0.15805 0.15923 0.15964 0.15997 0.16000 0.16001 0.16002 0.16023 0.16061 0.16106 0.16215 0.16445 0.16623 0.18781 0.21162 0.21999 0.22014 0.23566 0.24168 0.24565 0.25236 0.26169 0.28704 0.28775 0.29247 0.29927 0.30825 0.31241 0.32081 0.33080 0.33848 0.33910 0.34079 0.34187 0.34283 0.34707 0.34876 0.34928 0.34981 0.35086 0.38671 0.41666 0.42017 0.45375 0.45841 0.45950 0.46531 0.47910 0.48353 0.48966 0.49722 0.90627 1.02479 RFO step: Lambda=-7.35552410D-08. 1 2 0.00129533 0.00000077 0.00000044 0.00000014 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 R27 R28 R29 R30 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 A45 A46 A47 A48 A49 A50 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 D68 D69 D70 D71 D72 D73 2.65174 1.88148 2.64668 1.88318 2.35182 2.36055 2.99614 2.93352 2.94882 2.92864 2.89794 2.88949 2.08639 2.68751 2.67770 2.08624 2.08871 2.08597 2.08055 2.08805 2.08470 2.66641 2.07389 2.67118 2.06546 2.67203 2.07102 2.66837 2.07112 2.07058 1.90961 1.90530 1.87660 1.88980 1.94311 1.89737 1.97218 1.88291 1.99428 1.96983 1.88894 1.89868 1.85219 1.85066 2.09170 2.13539 2.05597 1.90737 1.93756 1.96375 1.88522 1.88615 1.88148 1.95672 1.91656 1.92497 1.90016 1.88051 1.88307 2.13021 1.90323 2.24962 2.13191 1.93243 2.21872 2.11842 2.09682 2.06789 2.11295 2.09448 2.07565 2.09649 2.09015 2.09655 2.10287 2.08618 2.09411 2.07966 2.10135 2.10217 0.03478 -3.12271 -0.00744 -3.13366 1.10968 -2.99203 -0.94944 -3.12635 -0.94487 1.09772 -1.05928 1.12220 -3.11840 1.06713 -2.09205 -0.97509 2.14891 -3.06481 0.05919 -3.02430 1.18127 -0.92906 -0.99053 -3.06815 1.10471 1.15394 -0.92368 -3.03401 1.08328 -3.08525 -1.01225 -1.03069 1.08397 -3.12622 -3.12870 -1.01405 1.05895 -2.99935 0.12493 1.06517 -2.09374 -0.91938 2.20490 1.79889 -1.32637 -2.25174 0.90618 -0.26619 2.89173 3.12144 -0.00850 -0.00335 -3.13329 -3.11820 0.03864 0.00614 -3.12021 -0.00104 -3.14048 3.12909 -0.01035 -0.00459 -3.13841 3.12191 -0.01190 0.00272 3.14159 -3.14104 -0.00216 0.00005 -3.13882 3.13383 -0.00505 -0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00004 0.00006 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0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00005 -0.00002 -0.00001 -0.00003 0.00015 0.00005 -0.00007 0.00001 0.00005 0.00005 -0.00007 0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00002 0.00000 0.00008 -0.00010 0.00006 0.00007 -0.00013 0.00012 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00007 0.00003 0.00001 0.00001 -0.00006 -0.00007 0.00007 -0.00012 0.00005 0.00006 -0.00009 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00009 0.00029 0.00028 0.00003 -0.00098 -0.00120 -0.00111 -0.00098 -0.00120 -0.00111 -0.00092 -0.00113 -0.00105 0.00064 0.00059 0.00065 0.00060 0.00054 0.00049 0.00056 0.00052 0.00052 0.00051 0.00048 0.00047 0.00058 0.00054 0.00053 -0.00005 0.00004 -0.00002 0.00006 0.00014 0.00008 -0.00002 0.00006 0.00000 0.00322 0.00363 0.00333 0.00374 0.00332 0.00374 -0.00119 -0.00145 -0.00139 -0.00165 -0.00131 -0.00157 -0.00011 -0.00017 -0.00006 -0.00012 0.00011 0.00011 0.00006 0.00006 0.00002 0.00001 0.00008 0.00007 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00004 0.00003 0.00006 -0.00002 -0.00004 0.00001 -0.00002 -0.00007 0.00000 -0.00002 -0.00001 0.00005 0.00002 -0.00009 0.00012 0.00001 -0.00007 0.00006 0.00017 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00008 0.00015 0.00029 -0.00016 -0.00021 -0.00018 0.00019 0.00005 -0.00002 -0.00009 0.00016 -0.00002 0.00004 -0.00005 0.00005 0.00002 -0.00007 0.00008 -0.00001 -0.00012 -0.00004 -0.00006 0.00015 -0.00004 -0.00001 0.00003 0.00006 -0.00003 -0.00001 0.00002 0.00008 -0.00011 0.00001 -0.00005 0.00004 0.00003 0.00003 -0.00006 0.00004 0.00005 -0.00009 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00004 0.00006 -0.00001 -0.00015 -0.00005 -0.00009 -0.00023 -0.00023 -0.00023 -0.00036 -0.00037 -0.00039 -0.00052 -0.00053 -0.00058 -0.00122 -0.00046 -0.00110 -0.00052 -0.00116 0.00034 0.00035 0.00024 0.00050 0.00051 0.00040 0.00065 0.00066 0.00055 0.00030 0.00035 0.00035 -0.00005 -0.00001 -0.00001 0.00002 0.00006 0.00006 -0.00135 -0.00143 -0.00119 -0.00126 -0.00114 -0.00122 0.00111 0.00122 0.00099 0.00110 0.00100 0.00110 -0.00042 -0.00046 0.00019 0.00014 0.00046 0.00044 -0.00016 -0.00018 -0.00012 -0.00008 -0.00007 -0.00004 0.00005 0.00001 0.00008 0.00004 0.00000 0.00010 -0.00003 0.00007 0.00003 -0.00007 0.00007 -0.00003 -0.00004 -0.00002 0.00003 -0.00004 0.00004 -0.00001 0.00006 0.00017 -0.00006 -0.00006 0.00010 0.00021 -0.00008 0.00004 0.00005 0.00004 0.00000 0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00009 0.00016 0.00024 -0.00016 -0.00026 -0.00016 0.00019 0.00013 -0.00013 -0.00004 0.00023 -0.00015 0.00015 -0.00004 0.00008 0.00000 -0.00009 0.00007 0.00002 -0.00015 -0.00002 -0.00007 0.00016 0.00003 0.00002 0.00003 0.00007 -0.00009 -0.00008 0.00010 -0.00003 -0.00006 0.00007 -0.00014 0.00007 0.00003 0.00005 -0.00008 0.00006 0.00006 -0.00012 0.00004 0.00001 -0.00005 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00028 0.00013 -0.00002 -0.00108 -0.00142 -0.00135 -0.00121 -0.00156 -0.00149 -0.00131 -0.00166 -0.00158 0.00006 -0.00063 0.00020 -0.00049 0.00002 -0.00067 0.00090 0.00087 0.00076 0.00102 0.00098 0.00087 0.00123 0.00120 0.00109 0.00026 0.00039 0.00032 0.00000 0.00013 0.00007 -0.00001 0.00012 0.00006 0.00187 0.00220 0.00214 0.00248 0.00218 0.00252 -0.00007 -0.00023 -0.00039 -0.00055 -0.00031 -0.00047 -0.00053 -0.00063 0.00013 0.00003 0.00057 0.00056 -0.00010 -0.00012 -0.00009 -0.00007 0.00001 0.00003 0.00004 -0.00003 0.00005 -0.00001 0.00002 0.00014 0.00000 0.00012 0.00001 -0.00011 0.00007 -0.00005 2.65170 1.88147 2.64671 1.88314 2.35186 2.36053 2.99619 2.93369 2.94876 2.92859 2.89805 2.88970 2.08631 2.68755 2.67775 2.08628 2.08871 2.08601 2.08052 2.08808 2.08474 2.66642 2.07387 2.67122 2.06546 2.67206 2.07104 2.66837 2.07113 2.07059 1.90970 1.90546 1.87684 1.88964 1.94285 1.89721 1.97237 1.88303 1.99416 1.96979 1.88917 1.89852 1.85234 1.85062 2.09178 2.13539 2.05588 1.90744 1.93757 1.96359 1.88520 1.88608 1.88164 1.95675 1.91659 1.92500 1.90023 1.88042 1.88299 2.13030 1.90320 2.24956 2.13198 1.93229 2.21880 2.11845 2.09687 2.06781 2.11301 2.09455 2.07553 2.09652 2.09016 2.09650 2.10287 2.08616 2.09413 2.07961 2.10135 2.10221 0.03475 -3.12243 -0.00731 -3.13368 1.10860 -2.99345 -0.95079 -3.12756 -0.94643 1.09623 -1.06059 1.12054 -3.11998 1.06719 -2.09268 -0.97489 2.14842 -3.06479 0.05852 -3.02340 1.18214 -0.92830 -0.98951 -3.06716 1.10558 1.15517 -0.92248 -3.03293 1.08354 -3.08486 -1.01193 -1.03068 1.08410 -3.12615 -3.12871 -1.01392 1.05901 -2.99749 0.12713 1.06731 -2.09126 -0.91719 2.20742 1.79882 -1.32660 -2.25213 0.90563 -0.26650 2.89126 3.12092 -0.00913 -0.00322 -3.13326 -3.11763 0.03919 0.00604 -3.12033 -0.00113 -3.14055 3.12910 -0.01032 -0.00456 -3.13844 3.12196 -0.01191 0.00273 -3.14145 -3.14104 -0.00204 0.00006 -3.13894 3.13390 -0.00510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.005636 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499297e-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 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 10 29 11 30 10 11 6 7 8 9 10 11 17 12 13 18 19 20 21 22 23 14 24 15 25 16 26 16 27 28 1.4032 0.9956 1.4006 0.9965 1.2445 1.2491 1.5855 1.5524 1.5604 1.5498 1.5335 1.529 1.1041 1.4222 1.417 1.104 1.1053 1.1038 1.101 1.1049 1.1032 1.411 1.0975 1.4135 1.093 1.414 1.0959 1.412 1.096 1.0957 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A45 A46 A47 A48 A49 A50 10 11 6 6 6 7 7 8 5 5 5 10 10 11 5 5 12 5 5 5 18 18 19 5 5 5 21 21 22 1 1 3 2 2 4 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 7 8 9 8 9 9 10 11 17 11 17 17 12 13 13 18 19 20 19 20 20 21 22 23 22 23 23 3 6 6 4 6 6 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 109.4126 109.1655 107.5211 108.2773 111.332 108.7112 112.9976 107.8826 114.264 112.8629 108.2283 108.7862 106.1228 106.0352 119.8456 122.3488 117.7983 109.2843 111.0138 112.5144 108.0152 108.0683 107.8007 112.1117 109.811 110.2924 108.8709 107.7454 107.8919 122.0519 109.0469 128.8937 122.1497 110.72 127.1236 121.3766 120.1389 118.4813 121.0634 120.0049 118.926 120.1198 119.7568 120.1233 120.4854 119.5295 119.9835 119.1557 120.3986 120.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 29 29 30 30 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 17 17 5 5 10 10 17 17 5 5 13 13 5 5 12 12 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 6 4 6 10 11 17 10 11 17 10 11 17 12 13 12 13 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 3 1 3 1 3 2 4 2 4 2 4 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 1.9928 -178.9181 -0.4265 -179.5454 63.5801 -171.4306 -54.399 -179.1264 -54.137 62.8946 -60.6922 64.2972 -178.6712 61.1421 -119.8658 -55.8684 123.1236 -175.6006 3.3915 -173.2795 67.6817 -53.2313 -56.7531 -175.792 63.2951 66.1158 -52.9231 -173.8361 62.0676 -176.7718 -57.9976 -59.0539 62.1067 -179.1192 -179.2613 -58.1007 60.6734 -171.8503 7.1577 61.0297 -119.9623 -52.6764 126.3316 103.0691 -75.9953 -129.0151 51.9205 -15.2516 165.6841 178.8455 -0.4868 -0.1919 -179.5242 -178.6599 2.2137 0.3518 -178.7746 -0.0595 -179.9361 179.2836 -0.593 -0.2632 -179.8175 178.8725 -0.6818 0.1556 -180.0 -179.9683 -0.1239 0.003 -179.8413 179.5553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:8,9,16,14,15,12,13,7,6,10,11,5,1,3,2,4/E:(1,2)(4,5)(6,7)(10,11)(13,15)(14,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:30OOO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624106 0.000000 2.236109 4.553397 0.000000 3.629670 2.240225 3.627006 0.000000 3.727132 3.345388 3.025602 3.228738 0.000000 2.340478 2.348324 2.486415 2.473928 1.578207 0.000000 4.031278 4.491547 3.283882 4.638367 1.529432 2.489343 0.000000 4.847392 3.175750 4.505151 3.585673 1.539173 2.525806 2.528135 0.000000 4.377518 4.202308 2.962490 3.195223 1.531618 2.556191 2.542327 2.488747 0.000000 1.377718 3.485262 1.204406 3.030143 2.581224 1.512760 3.023537 3.896256 3.034615 0.000000 3.000422 1.375904 3.377583 1.205154 2.540555 1.510904 3.837073 2.883609 3.073236 2.475764 0.000000 4.699038 4.841654 4.468218 5.547539 2.548384 3.272974 1.403958 2.895093 3.808856 3.997233 4.564828 0.000000 4.306855 5.595877 3.024604 5.354564 2.549293 3.344734 1.403157 3.785165 2.905265 3.259231 4.730165 2.415263 0.000000 5.505372 6.142111 5.247507 6.854971 3.836657 4.492181 2.433499 4.259913 4.935920 4.931741 5.871395 1.397534 2.790036 0.000000 5.175474 6.753005 4.089458 6.699949 3.837424 4.545197 2.433450 4.908464 4.277295 4.355700 6.001162 2.791021 1.397283 2.415596 0.000000 5.722265 6.992432 5.097159 7.357814 4.345596 5.021944 2.816175 5.103855 5.128871 5.088229 6.491829 2.423789 2.422941 1.397929 1.397690 0.000000 2.424382 2.331143 3.243368 3.309782 2.200200 1.133667 2.637434 2.784333 3.513301 2.144248 2.152874 2.921555 3.655820 4.067612 4.623963 4.799411 0.000000 5.767401 4.251592 5.185944 4.565707 2.182800 3.487395 2.711827 1.098009 2.842727 4.736689 3.956445 2.911078 3.856940 4.115191 4.830621 4.939431 3.709872 0.000000 5.205357 2.961884 4.860416 3.093013 2.198592 2.900508 3.487310 1.096650 2.643850 4.264154 2.681873 3.984916 4.633591 5.354051 5.852843 6.157078 3.346420 1.759164 0.000000 4.841909 2.863568 4.974870 3.956809 2.209074 2.690298 2.892027 1.096068 3.460153 4.156613 3.029806 2.796326 4.277318 4.133818 5.250385 5.197312 2.500360 1.769162 1.763480 0.000000 4.089301 4.768125 2.233436 3.528579 2.201605 2.834840 2.813747 3.475450 1.102106 2.719995 3.503342 4.206502 2.675302 5.156804 4.006814 5.081536 3.836338 3.846029 3.694042 4.352332 0.000000 5.403648 5.066316 3.876061 4.150018 2.182384 3.522530 2.829595 2.742066 1.095579 4.052287 4.051413 3.979475 3.072766 4.989879 4.301306 5.125114 4.357624 2.657913 2.925583 3.802864 1.769640 0.000000 4.606667 3.901643 3.386116 2.497355 2.193240 2.805529 3.504923 2.751413 1.098625 3.361529 2.739722 4.683880 3.973345 5.904370 5.358043 6.189163 3.848420 3.253862 2.451402 3.703586 1.757835 1.771098 0.000000 4.952899 4.375006 5.056648 5.449294 2.760269 3.339894 2.170080 2.568094 4.174600 4.373727 4.391878 1.089388 3.409824 2.147658 3.880227 3.402797 2.792749 2.649249 3.619177 2.102694 4.767699 4.382287 4.871912 0.000000 4.247293 5.751222 2.471313 5.077809 2.755409 3.450278 2.168143 4.149329 2.558942 3.069758 4.680246 3.411055 1.094202 3.883921 2.155824 3.409310 4.041709 4.301397 4.803034 4.809708 1.959661 2.790030 3.561096 4.322179 0.000000 6.250115 6.661911 6.237214 7.635576 4.703893 5.279036 3.416988 4.881900 5.897707 5.817927 6.584801 2.156449 3.878750 1.088730 3.403612 2.158804 4.686325 4.684776 5.971815 4.561230 6.195588 5.928740 6.819198 2.465294 4.972591 0.000000 5.723990 7.642317 4.428825 7.384860 4.704278 5.358119 3.416582 5.867456 4.894776 4.929154 6.788850 3.880092 2.155885 3.404623 1.089098 2.159903 5.528946 5.775373 6.754178 6.283062 4.426276 4.872616 5.960083 4.969297 2.473481 4.306302 0.000000 6.588901 8.016567 6.010708 8.426765 5.433765 6.069490 3.904338 6.154980 6.181635 6.053165 7.550417 3.410507 3.409877 2.160902 2.160830 1.088177 5.789722 5.933758 7.217700 6.201868 6.081728 6.127738 7.252683 4.299054 4.306718 2.489570 2.491297 0.000000 0.996336 4.562644 2.367009 4.331108 4.518472 3.246446 4.690260 5.748509 4.989713 1.988908 3.876385 5.408788 4.702218 6.063895 5.443890 6.086665 3.387951 6.626902 6.106630 5.800858 4.505827 5.997541 5.236964 5.778234 4.518269 6.830579 5.823909 6.867812 0.000000 4.360618 0.996420 5.290903 2.372514 4.173943 3.251432 5.419629 3.855565 4.837425 4.282791 1.986599 5.789537 6.511775 7.107328 7.707383 7.972120 3.323496 4.888689 3.393687 3.582687 5.425924 5.672458 4.339752 5.272091 6.596930 7.604132 8.581835 9.002093 5.234238 0.000000 0.8871620 0.3909084 0.3489923 -10.04843 -9.94443 -9.93550 -9.91063 -9.90194 -9.90084 -9.90055 -9.89979 -9.89559 -9.88704 -9.87152 -1.04921 -1.04375 -0.95881 -0.95762 -0.79659 -0.76564 -0.70574 -0.67809 -0.66512 -0.62569 -0.60923 -0.57433 -0.54850 -0.54283 -0.50380 -0.47844 -0.46482 -0.45687 -0.43508 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85940 0.95069 0.88091 1.25350 1.01865 1.19207 0.49969 0.22212 0.40384 1.13232 0.85940 0.95174 0.88242 1.10052 1.21464 1.14747 0.31265 0.45410 0.35815 1.13245 0.85920 0.97303 0.84147 1.02817 1.26612 1.11978 0.34279 0.38253 0.25139 1.13245 0.85920 0.97558 0.82451 1.17191 1.07605 1.16430 0.29300 0.37228 0.31281 1.17435 0.81386 0.72526 0.53094 0.85398 0.85175 0.87493 0.03688 0.01689 -0.02679 1.17425 0.81389 0.72430 0.64842 0.86011 0.85592 0.94351 0.05066 0.04509 0.14561 1.17437 0.81382 0.75240 0.40697 0.88613 0.83559 0.87661 -0.11040 0.03872 -0.10992 1.17421 0.81421 0.72372 0.72539 0.93042 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-5.6391 3.9082 -5.3522 -0.4415 -2.3189 50.1527 12.2401 -23.8685 1.0220 44.0065 2.9125 -3.7780 18.2763 -5.4664 -2563.3112 -827.4884 -666.6738 138.3113 -91.2557 -27.5698 81.4431 30.8725 19.9507 -598.9686 -547.7536 -276.3410 -51.3416 -8.5142 17.6235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:8,9,16,14,15,12,13,7,6,10,11,5,1,3,2,4/E:(1,2)(4,5)(6,7)(10,11)(13,15)(14,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:30OOO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572505 0.000000 2.317648 4.695872 0.000000 3.365913 2.320321 3.765518 0.000000 3.824900 3.418843 3.008182 3.290292 0.000000 2.392759 2.411415 2.509419 2.490760 1.585487 0.000000 4.269186 4.596978 3.167124 4.711502 1.552352 2.530911 0.000000 4.937468 3.257114 4.530758 3.737620 1.560448 2.549625 2.529620 0.000000 4.445430 4.266196 3.078741 3.240333 1.549772 2.589062 2.586782 2.514353 0.000000 1.403240 3.544127 1.244530 3.004464 2.619882 1.533525 3.082668 3.950947 3.128571 0.000000 2.857357 1.400562 3.509354 1.249148 2.595297 1.529050 3.912463 2.976201 3.135387 2.489968 0.000000 4.574109 4.776831 4.039444 5.489722 2.574833 3.082347 1.422170 3.046575 3.908666 3.714003 4.461809 0.000000 5.032535 5.877481 3.342789 5.600005 2.602221 3.646039 1.416976 3.667888 2.926063 3.757576 5.009240 2.431047 0.000000 5.529574 6.127250 4.867849 6.841298 3.884433 4.394920 2.470445 4.362397 5.054385 4.752605 5.827179 1.411002 2.818069 0.000000 5.916951 7.022016 4.306945 6.931574 3.901694 4.808415 2.464318 4.816492 4.336993 4.787925 6.258159 2.809988 1.413530 2.436927 0.000000 6.143100 7.137706 4.989239 7.477443 4.412944 5.121992 2.861032 5.107851 5.234572 5.220396 6.612609 2.447981 2.452979 1.413979 1.412041 0.000000 2.541539 2.363604 3.186380 3.295970 2.197240 1.104070 2.689799 2.781503 3.526133 2.123916 2.118869 2.683311 3.972412 3.948736 4.918790 4.919176 0.000000 5.886425 4.340881 5.164785 4.670595 2.188987 3.512246 2.727418 1.103989 2.789461 4.784731 4.029793 3.281618 3.576905 4.394170 4.616998 4.966686 3.752522 0.000000 5.162508 2.901615 4.935558 3.214023 2.212161 2.858955 3.504043 1.105300 2.706093 4.280868 2.689339 4.100299 4.572843 5.446826 5.810973 6.186122 3.247094 1.787525 0.000000 4.993732 3.071805 4.980766 4.210923 2.229936 2.760556 2.830199 1.103847 3.500350 4.225962 3.214579 2.802188 4.141800 4.084352 5.098198 5.084893 2.540976 1.786950 1.784976 0.000000 4.177554 4.839188 2.382381 3.527434 2.213248 2.875182 2.862126 3.499296 1.100978 2.831420 3.556448 4.234590 2.837278 5.233085 4.180747 5.218973 3.863131 3.796207 3.746593 4.389901 0.000000 5.500431 5.113243 3.981088 4.215201 2.187109 3.547190 2.852619 2.725974 1.104949 4.152054 4.111812 4.175947 2.898793 5.181330 4.216107 5.204709 4.360895 2.543185 2.984697 3.778174 1.794436 0.000000 4.592445 3.915690 3.591273 2.542390 2.191953 2.815628 3.537679 2.754318 1.103176 3.452934 2.776047 4.747223 4.022242 5.992513 5.434842 6.286623 3.822255 3.171729 2.483192 3.750283 1.780315 1.785186 0.000000 4.463210 4.118044 4.465264 5.265611 2.774373 2.938706 2.189588 2.871073 4.287812 3.835632 4.111333 1.097457 3.433538 2.161533 3.907178 3.431620 2.229291 3.319391 3.825746 2.263556 4.755749 4.666030 4.933306 0.000000 5.252202 6.155102 3.251155 5.461989 2.818233 3.916934 2.179780 3.971264 2.523666 3.890947 5.109457 3.429228 1.092995 3.910771 2.165008 3.433863 4.498627 3.841231 4.695015 4.671959 2.210822 2.378385 3.600900 4.350016 0.000000 6.068015 6.546738 5.728012 7.547899 4.748690 5.085592 3.457621 5.040639 6.031800 5.486446 6.447819 2.174165 3.913960 1.095938 3.433610 2.180785 4.441205 5.105499 6.104050 4.549812 6.256821 6.185652 6.913060 2.478339 5.006686 0.000000 6.684771 7.989807 4.858711 7.693226 4.774904 5.713222 3.450514 5.732957 4.938200 5.538631 7.131470 3.905927 2.174027 3.433023 1.095991 2.177583 5.920331 5.448416 6.678379 6.109299 4.635618 4.702976 6.037138 5.003161 2.482401 4.344216 0.000000 7.038865 8.167556 5.908715 8.553288 5.508615 6.177877 3.956735 6.162088 6.297785 6.195437 7.677812 3.442842 3.447210 2.183538 2.182292 1.095704 5.919105 5.967029 7.249935 6.085619 6.233672 6.219022 7.361720 4.335171 4.337570 2.518433 2.514987 0.000000 0.995638 4.531329 2.397661 4.063974 4.574469 3.270845 4.874953 5.810364 5.020832 1.972078 3.750211 5.221999 5.423404 6.025935 6.203654 6.483190 3.473418 6.707721 6.055625 5.921742 4.553655 6.061311 5.204645 5.235349 5.566120 6.573191 6.857828 7.304807 0.000000 4.218680 0.996536 5.414419 2.395273 4.222847 3.281878 5.508146 3.946650 4.852515 4.297439 1.967505 5.751594 6.751337 7.111920 7.945114 8.110543 3.348062 4.979561 3.350416 3.833601 5.436028 5.678597 4.299997 5.086680 6.941814 7.526722 8.889445 9.148689 5.113664 0.000000 0.8875379 0.3659950 0.3411077 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 39718 LenC2= 7237 LenP2D= 24468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.66D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.217988289525 -765.182962104297 0.035026185228 -765.456519071807 -0.273556967509 -765.466392745486 -0.009873673680 -765.607694419929 -0.141301674443 -765.612825767066 -0.005131347137 -765.613145112083 -0.000319345017 -765.613197530865 -0.000052418782 -765.613203073252 -0.000005542387 -765.613191961300 0.000011111952 -765.613191631188 0.000000330112 -765.613192344583 -0.000000713395 -765.613192423594 -0.000000079010 -765.613192471268 -0.000000047674 -765.613192472737 -0.000000001469 -765.613192472815 -0.000000000078 -765.613192472858 -0.000000000043 -765.613192472841 0.000000000017 -765.613192473 18 7.628431994078e+02 -4.075216626380e+03 1.404015857367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45522531e-01 -2.11298740e-01 8.03396732e-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 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009422799 0.010810085 0.026645831 -0.000910752 -0.010914867 0.029076355 0.019713216 0.020083276 -0.062807990 -0.040185607 0.011302162 -0.058404265 -0.004469353 -0.000626065 -0.000871073 0.014072704 -0.007929397 0.009527696 -0.006861169 -0.002927293 -0.003582035 0.000846911 -0.006822981 0.002096811 -0.002125205 0.006164620 -0.013253688 -0.014087496 -0.010026545 0.045467181 0.027289788 -0.003758446 0.043793307 -0.001676709 -0.003857602 0.006084950 -0.002140822 0.006185777 -0.010112718 0.003976148 -0.003892838 0.008218874 0.004138000 0.005854140 -0.005662880 0.010369841 0.002541171 0.001763589 -0.008744382 0.002392891 -0.016854850 0.003848007 -0.001379444 -0.002493489 -0.005601343 0.000824771 -0.001815148 -0.000585830 -0.000394281 0.005492961 -0.001363541 -0.002249752 0.000606740 0.004182497 -0.005578265 -0.001008688 -0.003225920 -0.001808178 0.001581915 -0.001363870 -0.002667234 0.001672969 0.002261311 -0.001292483 0.000846190 0.002403215 -0.001992073 0.003906813 0.002176333 0.002914904 -0.002788405 0.005115654 0.001093428 0.000988792 0.000830283 -0.003489836 -0.003616657 0.001540891 0.001440354 -0.004499087 0.062807990 0.014413391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.627781669263 -765.627982438416 -0.000200769153 -765.627982453919 -0.000000015503 -765.627983009674 -0.000000555755 -765.627937846006 0.000045163668 -765.627934965613 0.000002880393 -765.627938368122 -0.000003402508 -765.627938392548 -0.000000024426 -765.627938424180 -0.000000031632 -765.627938426107 -0.000000001927 -765.627938426218 -0.000000000111 -765.627938426251 -0.000000000032 -765.627938426243 0.000000000008 -765.627938426 13 7.619667787237e+02 -4.040417026113e+03 1.387165808841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823341 -18.819752 -18.780318 -18.779569 -10.053274 -10.051964 -9.948697 -9.941890 -9.916577 -9.906750 -9.905565 -9.905350 -9.904638 -9.901671 -9.891798 -9.878413 -1.032162 -1.026130 -0.949752 -0.949254 -0.788861 -0.759460 -0.702514 -0.674461 -0.662167 -0.622137 -0.602704 -0.572876 -0.545349 -0.539717 -0.499258 -0.473840 -0.459138 -0.456018 -0.431803 -0.422008 -0.413149 -0.404850 -0.399289 -0.391879 -0.382334 -0.375271 -0.373137 -0.356846 -0.349024 -0.340108 -0.335460 -0.327307 -0.322054 -0.313767 -0.305858 -0.292034 -0.288312 -0.285676 -0.284548 -0.246711 -0.242500 -0.224770 -0.218896 -0.074116 -0.061172 -0.037887 -0.033209 0.025357 0.034940 0.075340 0.091547 0.100806 0.104689 0.112743 0.116481 0.126705 0.133055 0.136196 0.138392 0.142455 0.152243 0.165442 0.167681 0.175501 0.191559 0.193377 0.199602 0.208777 0.219151 0.224144 0.232406 0.242133 0.251090 0.259456 0.262872 0.272280 0.286152 0.289233 0.305810 0.311876 0.314589 0.331852 0.336030 0.351678 0.357771 0.364103 0.366468 0.381674 0.389160 0.393036 0.404118 0.418010 0.422504 0.431087 0.434004 0.439135 0.452617 0.464659 0.466900 0.484392 0.486089 0.496550 0.501085 0.522638 0.542432 0.552449 0.573000 0.583721 0.596211 0.603211 0.618805 0.625495 0.635939 0.661310 0.670315 0.701508 0.703588 0.719020 0.750540 0.772161 0.787342 0.799766 0.814718 0.834717 0.852442 0.874495 0.904534 0.907094 0.916862 0.939701 0.955616 0.974055 0.981992 1.012342 1.024762 1.043556 1.056697 1.076178 1.098925 1.134967 1.140556 1.166852 1.193130 1.202643 1.216579 1.239330 1.272303 1.302035 1.346316 1.397885 1.445409 1.521402 1.575597 1.634247 1.722862 1.756310 22.305389 22.389567 22.482691 22.555675 22.560484 22.612907 22.640572 22.649356 22.669041 22.693223 22.715251 22.783714 41.439892 41.456122 41.538385 41.546662 29.115815 29.115831 29.116503 29.116685 15.956892 15.957112 15.954517 15.960086 15.955085 15.955440 15.954269 15.955999 15.955693 15.954282 15.955845 15.955304 2.481702 2.543612 2.856995 2.859992 1.432818 1.495096 1.561268 1.587971 1.568129 1.372572 1.901132 1.579595 1.595638 1.577332 1.466087 1.411560 1.255058 1.648105 1.703295 2.295942 1.842827 1.382685 1.374384 1.274202 1.564668 1.719120 1.230010 1.811404 1.718745 1.759318 1.439020 1.227565 1.077043 1.248776 1.300859 1.538555 2.219723 1.540277 2.378114 2.353986 2.380674 1.171787 1.300387 2.354208 2.205164 1.425903 1.536074 1.574764 1.568281 1.206801 1.614000 1.382711 1.318806 1.483256 1.417510 2.021399 1.392193 1.344116 1.266639 1.532137 1.652723 1.326753 1.816619 1.266320 1.212967 1.333291 1.440466 1.182117 1.942762 1.462722 1.207720 1.586961 1.246436 1.447964 1.410768 1.715266 1.474645 1.556700 1.615374 1.627201 1.713600 1.678549 1.932368 1.601506 1.665937 1.579527 1.721464 1.607248 1.848508 2.025739 2.162549 1.969399 1.984598 2.218679 1.962430 2.396468 2.040519 2.724252 2.106616 2.377691 2.221224 1.975923 2.114851 2.025318 1.964374 1.882746 2.381955 2.079787 2.356747 2.344648 2.399545 3.326477 2.167234 2.006808 2.584831 2.148342 2.666013 2.917164 2.618634 2.564521 2.598027 2.955171 2.781567 2.753001 2.723352 2.928152 2.866268 2.833038 2.923218 2.955107 2.983097 2.909608 2.934359 2.933512 2.792366 3.034120 3.023683 2.843406 2.719992 2.650215 2.750417 2.625624 2.721179 2.689353 2.834931 2.780837 2.803636 2.791328 2.812936 3.012564 3.231228 2.957532 4.807947 4.821612 5.254596 5.236147 57.407476 57.402087 57.399635 57.408240 57.406485 57.394450 57.399912 57.397037 57.401278 57.397039 57.390894 57.382115 105.855704 105.851830 105.839856 105.840943 7.619667787237D+02 PT3260.900S 2018-04-24T20:51:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.413195 -0.413408 -0.196921 -0.182092 0.147942 -0.261745 0.435714 -0.777034 -0.781309 0.152652 0.145320 -0.391493 -0.336327 -0.265525 -0.284827 -0.243136 0.312839 0.241086 0.231192 0.224179 0.261845 0.217107 0.249476 0.233019 0.244048 0.228110 0.231636 0.232384 0.380723 0.377742 0.00000 -10.05196 -9.94870 -9.94189 -9.91658 -9.90675 -9.90556 -9.90535 -9.90464 -9.90167 -9.89180 -9.87841 -1.03216 -1.02613 -0.94975 -0.94925 -0.78886 -0.75946 -0.70251 -0.67446 -0.66217 -0.62214 -0.60270 -0.57288 -0.54535 -0.53972 -0.49926 -0.47384 -0.45914 -0.45602 -0.43180 -0.42201 -0.41315 -0.40485 -0.39929 -0.39188 -0.38233 -0.37527 -0.37314 -0.35685 -0.34902 -0.34011 -0.33546 -0.32731 -0.32205 -0.31377 -0.30586 -0.29203 -0.28831 -0.28568 -0.28455 -0.24671 -0.24250 -0.22477 -0.21890 -0.07412 -0.06117 -0.03789 -0.03321 0.02536 0.03494 0.07534 0.09155 0.10081 0.10469 0.11274 0.11648 0.12671 0.13306 0.13620 0.13839 0.14246 0.15224 0.16544 0.16768 0.17550 0.19156 0.19338 0.19960 0.20878 0.21915 0.22414 0.23241 0.24213 0.25109 0.25946 0.26287 0.27228 0.28615 0.28923 0.30581 0.31188 0.31459 0.33185 0.33603 0.35168 0.35777 0.36410 0.36647 0.38167 0.38916 0.39304 0.40412 0.41801 0.42250 0.43109 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85935 0.95400 0.89444 1.23066 1.03306 1.17951 0.47353 0.24194 0.41709 1.13239 0.85933 0.95596 0.89434 1.09301 1.19527 1.15177 0.30708 0.43734 0.38499 1.13254 0.85912 0.97840 0.85742 1.03932 1.25128 1.08378 0.33393 0.37616 0.29314 1.13255 0.85912 0.97870 0.84929 1.17643 1.08521 1.11203 0.31394 0.38391 0.32215 1.17441 0.81387 0.72379 0.56315 0.84191 0.84855 0.86276 0.05295 0.01673 -0.02284 1.17427 0.81391 0.72494 0.65581 0.85647 0.84774 0.94834 0.04606 0.04511 0.13093 1.17442 0.81387 0.75242 0.42849 0.88149 0.78526 0.90520 -0.13052 0.13805 -0.21778 1.17426 0.81422 0.72425 0.71880 0.92549 0.85401 0.92526 0.21922 0.13662 0.22300 1.17420 0.81424 0.71918 0.73898 0.92865 0.94165 0.85278 0.24225 0.23361 0.13975 1.17468 0.81387 0.80691 0.25943 0.73867 0.90174 0.77691 0.14647 0.12862 0.09309 1.17468 0.81382 0.80815 0.25310 0.90589 0.73659 0.77460 0.12800 0.15887 0.09128 1.17436 0.81402 0.74978 0.54225 0.91746 0.78997 0.91293 0.09862 0.24165 0.14763 1.17438 0.81399 0.75221 0.57230 0.91114 0.77394 0.92906 0.02458 0.21409 0.21809 1.17441 0.81411 0.75318 0.53982 0.90865 0.77505 0.92254 0.02689 0.21689 0.13532 1.17441 0.81410 0.75421 0.53358 0.91455 0.77584 0.91460 0.06658 0.23837 0.05791 1.17442 0.81416 0.75494 0.53801 0.92697 0.77580 0.90070 0.14271 0.21657 -0.00190 0.50640 0.19564 0.50950 0.25698 0.51241 0.26648 0.51268 0.26636 0.50881 0.22816 0.51054 0.28044 0.51030 0.24040 0.51816 0.25960 0.51792 0.23389 0.51653 0.25893 0.51625 0.25922 0.51594 0.25526 0.47156 0.14515 0.47208 0.14713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.415953 -0.411475 -0.205095 -0.213325 0.124707 -0.243582 0.469095 -0.715134 -0.785288 0.159600 0.155011 -0.388677 -0.383787 -0.266858 -0.244153 -0.242359 0.297961 0.233522 0.221113 0.220964 0.263026 0.209017 0.249302 0.222239 0.248190 0.224534 0.224530 0.228795 0.383286 0.380794 0.00000 1.06210767e-01 -3.63050476e-01 6.93296741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2700 -0.9228 1.7622 2.0074 -89.4162 -89.5626 -92.5315 3.5896 -5.3175 1.8972 1.0872 0.9408 -2.0281 3.5896 -5.3175 1.8972 5.7276 46.3515 -0.4515 -36.2995 -2.1812 33.7003 9.2116 0.7207 17.1613 -3.0311 -2685.3691 -793.8793 -726.4633 178.8000 -52.2407 -32.7609 56.6222 87.4474 -23.7699 -618.8468 -567.5806 -275.8189 -52.5212 2.7969 19.6788 0 -765.6279384 5.281E-9 1.983E-5 0.8083424,0.6994798,-1.5078221,2.6688115,-3.9534472,1.4105279 C01 [X(C12H14O4)] 0.1062108 -0.3630505 0.6932967 @ 0.000013578 -0.000006382 -0.000014664 -0.000015350 -0.000007076 0.000008093 0.000024953 0.000026426 -0.000039424 0.000003427 -0.000000191 -0.000009032 -0.000002537 -0.000005662 -0.000056262 0.000057659 -0.000049599 0.000029610 -0.000002557 0.000003909 0.000037731 -0.000009088 0.000018830 0.000009741 -0.000009141 0.000033622 0.000028079 -0.000028296 0.000028874 0.000062808 -0.000068725 0.000009058 -0.000042133 0.000010346 -0.000019164 -0.000004669 0.000002732 -0.000008480 -0.000007537 -0.000014952 -0.000014079 0.000004548 0.000012682 -0.000000439 0.000007713 0.000015402 0.000010050 -0.000000551 -0.000029098 0.000000774 -0.000014086 0.000007294 -0.000008834 -0.000003324 0.000000104 0.000002994 -0.000025799 0.000012737 0.000010686 0.000013294 -0.000005826 -0.000011817 0.000000724 -0.000001958 -0.000010063 -0.000006824 -0.000014233 0.000004890 -0.000009533 0.000007667 0.000001610 0.000001138 0.000017857 0.000009285 0.000002648 0.000002491 -0.000003772 0.000007402 0.000002434 0.000001102 0.000000106 0.000003027 -0.000008815 0.000008600 -0.000005436 -0.000005074 0.000009306 0.000012807 -0.000002662 0.000002296 208.12599999999992 AuxInfo=1/0/N:8,9,16,14,15,12,13,7,6,10,11,5,1,3,2,4/E:(1,2)(4,5)(6,7)(10,11)(13,15)(14,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:30OOO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282449 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:8,9,16,14,15,12,13,7,6,10,11,5,1,3,2,4/E:(1,2)(4,5)(6,7)(10,11)(13,15)(14,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:30OOO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15994.inp" -scrdir="/scratch/" chk=000282449-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 000282449 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000047 0.067222 0.021941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.433734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.6564774786 188 440 188 59 59 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:8,9,16,14,15,12,13,7,6,10,11,5,1,3,2,4/E:(1,2)(4,5)(6,7)(10,11)(13,15)(14,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:30OOO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572505 0.000000 2.317648 4.695871 0.000000 3.365914 2.320321 3.765518 0.000000 3.824900 3.418843 3.008182 3.290292 0.000000 2.392759 2.411415 2.509419 2.490760 1.585487 0.000000 4.269186 4.596978 3.167124 4.711503 1.552353 2.530911 0.000000 4.937468 3.257114 4.530758 3.737621 1.560447 2.549624 2.529620 0.000000 4.445430 4.266196 3.078741 3.240334 1.549772 2.589062 2.586783 2.514354 0.000000 1.403240 3.544127 1.244530 3.004465 2.619882 1.533525 3.082668 3.950947 3.128571 0.000000 2.857357 1.400562 3.509354 1.249149 2.595297 1.529050 3.912463 2.976201 3.135387 2.489968 0.000000 4.574110 4.776831 4.039444 5.489723 2.574833 3.082347 1.422170 3.046575 3.908667 3.714004 4.461809 0.000000 5.032536 5.877481 3.342789 5.600005 2.602221 3.646039 1.416976 3.667888 2.926063 3.757576 5.009240 2.431047 0.000000 5.529575 6.127251 4.867849 6.841299 3.884433 4.394920 2.470445 4.362397 5.054386 4.752605 5.827179 1.411002 2.818069 0.000000 5.916952 7.022016 4.306945 6.931575 3.901695 4.808414 2.464318 4.816492 4.336993 4.787925 6.258159 2.809988 1.413530 2.436928 0.000000 6.143100 7.137706 4.989239 7.477443 4.412944 5.121992 2.861032 5.107850 5.234572 5.220396 6.612608 2.447981 2.452979 1.413979 1.412041 0.000000 2.541539 2.363604 3.186379 3.295970 2.197240 1.104069 2.689799 2.781503 3.526133 2.123915 2.118868 2.683312 3.972412 3.948737 4.918791 4.919176 0.000000 5.886426 4.340881 5.164785 4.670596 2.188987 3.512246 2.727418 1.103989 2.789461 4.784731 4.029794 3.281618 3.576905 4.394171 4.616998 4.966686 3.752522 0.000000 5.162508 2.901615 4.935558 3.214024 2.212161 2.858955 3.504043 1.105300 2.706094 4.280868 2.689340 4.100300 4.572843 5.446826 5.810973 6.186122 3.247094 1.787525 0.000000 4.993733 3.071806 4.980766 4.210923 2.229936 2.760556 2.830198 1.103847 3.500350 4.225962 3.214579 2.802188 4.141799 4.084351 5.098198 5.084893 2.540977 1.786949 1.784977 0.000000 4.177554 4.839188 2.382380 3.527435 2.213248 2.875182 2.862126 3.499296 1.100977 2.831420 3.556448 4.234590 2.837278 5.233085 4.180747 5.218973 3.863130 3.796207 3.746593 4.389901 0.000000 5.500431 5.113242 3.981088 4.215202 2.187108 3.547189 2.852618 2.725973 1.104949 4.152054 4.111812 4.175947 2.898792 5.181329 4.216107 5.204709 4.360895 2.543185 2.984697 3.778174 1.794436 0.000000 4.592446 3.915689 3.591273 2.542390 2.191952 2.815629 3.537680 2.754319 1.103176 3.452934 2.776047 4.747224 4.022242 5.992513 5.434842 6.286622 3.822255 3.171730 2.483193 3.750283 1.780315 1.785186 0.000000 4.463210 4.118044 4.465264 5.265611 2.774373 2.938705 2.189589 2.871072 4.287813 3.835632 4.111332 1.097457 3.433538 2.161534 3.907179 3.431621 2.229291 3.319392 3.825746 2.263556 4.755748 4.666030 4.933306 0.000000 5.252202 6.155103 3.251155 5.461990 2.818233 3.916934 2.179780 3.971264 2.523666 3.890947 5.109457 3.429229 1.092995 3.910771 2.165008 3.433863 4.498628 3.841231 4.695016 4.671959 2.210822 2.378385 3.600901 4.350016 0.000000 6.068015 6.546738 5.728011 7.547899 4.748690 5.085591 3.457620 5.040638 6.031801 5.486445 6.447819 2.174165 3.913960 1.095938 3.433611 2.180785 4.441205 5.105499 6.104050 4.549811 6.256820 6.185651 6.913060 2.478339 5.006686 0.000000 6.684771 7.989806 4.858710 7.693226 4.774904 5.713221 3.450514 5.732957 4.938200 5.538631 7.131469 3.905927 2.174027 3.433022 1.095990 2.177583 5.920330 5.448416 6.678379 6.109299 4.635617 4.702975 6.037137 5.003161 2.482401 4.344216 0.000000 7.038865 8.167557 5.908715 8.553289 5.508616 6.177877 3.956736 6.162088 6.297786 6.195437 7.677812 3.442842 3.447211 2.183538 2.182293 1.095705 5.919106 5.967030 7.249935 6.085619 6.233673 6.219022 7.361720 4.335171 4.337571 2.518433 2.514987 0.000000 0.995637 4.531329 2.397661 4.063974 4.574468 3.270845 4.874953 5.810364 5.020832 1.972078 3.750210 5.221999 5.423404 6.025935 6.203654 6.483189 3.473417 6.707721 6.055625 5.921742 4.553654 6.061310 5.204645 5.235349 5.566120 6.573190 6.857827 7.304807 0.000000 4.218680 0.996535 5.414418 2.395272 4.222846 3.281878 5.508146 3.946650 4.852515 4.297439 1.967505 5.751594 6.751337 7.111920 7.945114 8.110543 3.348062 4.979560 3.350416 3.833601 5.436027 5.678596 4.299997 5.086679 6.941814 7.526722 8.889445 9.148689 5.113664 0.000000 C12H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:8,9,16,14,15,12,13,7,6,10,11,5,1,3,2,4/E:(1,2)(4,5)(6,7)(10,11)(13,15)(14,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:30OOO1O1CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s3s6;s2s4s6;s7;s7;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8875378 0.3659950 0.3411076 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= 39718 LenC2= 7237 LenP2D= 24468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.66D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.230177667311 -765.108364370346 0.121813296965 -765.435931636630 -0.327567266284 -765.365134100014 0.070797536617 -765.591817720329 -0.226683620315 -765.627532232028 -0.035714511699 -765.627834883947 -0.000302651919 -765.627983084072 -0.000148200125 -765.628004130651 -0.000021046579 -765.628005378140 -0.000001247489 -765.627978069149 0.000027308991 -765.627978258035 -0.000000188886 -765.627978184118 0.000000073917 -765.627978344513 -0.000000160395 -765.627978355644 -0.000000011131 -765.627978356211 -0.000000000567 -765.627978356255 -0.000000000044 -765.627978356228 0.000000000026 -765.627978356 18 7.619665526682e+02 -4.040416643047e+03 1.387165634544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.53D+02 7.08D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 8.27D+01 1.97D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 2.91D-01 5.92D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 1.42D-04 7.66D-04. 59 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 3.03D-08 2.35D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 5.07D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.25D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.487 -15.212 107.178 0.529 8.608 131.330 285.819 -36.120 171.094 -4.280 37.836 286.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.600S 2018-04-24T20:59:01.000+02:00 -18.82334 -18.81975 -18.78031 -18.77956 -10.05328 -10.05196 -9.94870 -9.94189 -9.91659 -9.90676 -9.90558 -9.90536 -9.90465 -9.90168 -9.89180 -9.87842 -1.03216 -1.02613 -0.94975 -0.94925 -0.78887 -0.75947 -0.70251 -0.67446 -0.66217 -0.62214 -0.60270 -0.57288 -0.54535 -0.53972 -0.49926 -0.47384 -0.45915 -0.45602 -0.43180 -0.42201 -0.41315 -0.40485 -0.39929 -0.39188 -0.38233 -0.37527 -0.37314 -0.35685 -0.34903 -0.34011 -0.33546 -0.32731 -0.32206 -0.31377 -0.30586 -0.29204 -0.28831 -0.28568 -0.28455 -0.24671 -0.24249 -0.22477 -0.21889 -0.07411 -0.06117 -0.03788 -0.03322 0.02536 0.03494 0.07533 0.09155 0.10079 0.10469 0.11273 0.11648 0.12671 0.13306 0.13619 0.13839 0.14246 0.15224 0.16546 0.16768 0.17551 0.19157 0.19338 0.19960 0.20877 0.21915 0.22414 0.23241 0.24215 0.25109 0.25946 0.26286 0.27226 0.28614 0.28921 0.30581 0.31187 0.31460 0.33185 0.33602 0.35167 0.35777 0.36411 0.36645 0.38164 0.38910 0.39303 0.40411 0.41797 0.42248 0.43107 0.43403 0.43910 0.45263 0.46467 0.46689 0.48433 0.48607 0.49655 0.50109 0.52263 0.54244 0.55244 0.57300 0.58374 0.59622 0.60321 0.61882 0.62549 0.63593 0.66131 0.67029 0.70153 0.70358 0.71902 0.75055 0.77214 0.78737 0.79977 0.81471 0.83472 0.85244 0.87450 0.90452 0.90709 0.91686 0.93971 0.95561 0.97405 0.98199 1.01234 1.02474 1.04356 1.05670 1.07618 1.09892 1.13496 1.14054 1.16685 1.19313 1.20265 1.21657 1.23933 1.27230 1.30203 1.34633 1.39787 1.44541 1.52139 1.57561 1.63423 1.72287 1.75631 22.30538 22.38956 22.48269 22.55567 22.56047 22.61290 22.64057 22.64935 22.66903 22.69321 22.71525 22.78370 41.43989 41.45612 41.53839 41.54667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.415959 -0.411454 -0.205143 -0.213314 0.124613 -0.243602 0.468882 -0.715130 -0.785099 0.159678 0.154960 -0.388607 -0.383768 -0.266828 -0.244170 -0.242332 0.297988 0.233522 0.221117 0.220984 0.262980 0.208982 0.249250 0.222285 0.248191 0.224551 0.224546 0.228795 0.383284 0.380798 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 O O O O C C C C C C C C C C C C -0.032674 -0.030655 -0.205143 -0.213314 0.124613 0.054386 0.468882 -0.039507 -0.063888 0.159678 0.154960 -0.166322 -0.135576 -0.042277 -0.019625 -0.013537 0.00000 -5.65223878e-02 -3.40459853e-01 -7.10260277e-01 1.69487401e+02 -1.52124925e+01 1.07178417e+02 5.28743990e-01 8.60812028e+00 1.31329903e+02 -5.6823 -3.2797 -0.0007 -0.0007 -0.0002 10.1984 24.9256 40.3747 60.8942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8679 40.3323 60.8810 63.1048 84.1621 141.2258 167.9477 191.7465 224.8437 242.5601 264.7426 284.1412 299.6825 320.1884 342.5345 371.9429 404.1713 419.4458 456.0992 510.3115 526.7923 541.6015 597.4069 616.0306 617.6463 632.6996 666.5436 703.7563 708.1432 750.0679 774.1363 827.9568 849.7330 895.8586 918.6591 936.6091 946.2721 969.6420 975.9529 991.3552 995.4231 1014.6409 1028.2445 1047.9226 1050.7923 1086.7891 1104.9374 1154.6907 1174.1877 1190.8456 1202.0404 1220.4210 1236.8179 1267.9447 1313.5525 1325.4214 1331.7636 1377.3762 1388.1127 1407.8640 1434.2492 1467.3017 1468.9513 1481.6642 1489.6392 1505.2974 1590.6206 1612.2644 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