Gaussian 09 GINC-KIMIK2030 CBGUSER 000220570 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,9,10,11,13,14,6,7,5,8,15,3,4,1,2/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s7;s8;s8;s9;s10;s11;s4s13s14;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1245.inp" -scrdir="/scratch/" chk=000220570.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 000220570 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 R31 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 4 4 5 7 22 15 6 16 17 8 18 19 9 20 21 10 11 12 23 24 13 25 14 26 27 28 29 15 30 15 31 1.2211 1.2213 1.4942 1.4966 1.026 1.4748 1.5414 1.1137 1.1115 1.5005 1.1138 1.1088 1.5379 1.1112 1.1131 1.4067 1.4063 1.5253 1.11 1.1072 1.3923 1.0909 1.3928 1.0899 1.0959 1.0965 1.0966 1.405 1.0957 1.4045 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 5 5 7 1 1 2 3 3 3 6 6 16 5 5 5 8 8 18 3 3 3 9 9 20 6 6 10 7 7 7 12 12 23 8 8 13 8 8 14 9 9 9 27 27 28 10 10 15 11 11 15 4 4 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 7 22 22 2 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 12 23 24 23 24 24 13 25 25 14 26 26 27 28 29 28 29 29 15 30 30 15 31 31 13 14 14 111.6901 109.7063 109.7379 124.5727 117.7295 117.6979 108.4191 108.3352 113.6129 109.6304 110.0415 106.737 110.5232 109.0915 110.36 110.8819 111.1287 104.6972 109.1784 113.2049 107.8164 110.156 109.7062 106.6907 120.0308 120.2538 119.7143 111.181 109.4102 110.384 110.0782 109.9246 105.7196 120.4128 119.8105 119.7767 120.385 119.9815 119.6335 111.9073 111.7105 111.0153 107.4888 107.3094 107.1605 119.2403 121.0627 119.697 119.2644 121.0426 119.693 119.5164 119.5005 120.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 22 22 22 5 5 5 22 22 22 1 1 2 2 3 3 3 16 16 16 17 17 17 5 5 18 18 19 19 3 3 3 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 7 23 23 23 24 24 24 8 8 25 25 8 8 26 26 10 10 30 30 11 11 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 16 17 6 16 17 9 20 21 9 20 21 13 14 13 14 8 18 19 8 18 19 8 18 19 10 11 10 11 10 11 12 23 24 12 23 24 12 23 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 27 28 29 15 30 15 30 15 31 15 31 4 14 4 14 4 13 4 13 -175.2855 -56.3782 62.0448 62.8087 -178.2841 -59.8611 -176.083 -52.9869 64.7882 -54.1953 68.9008 -173.3241 0.0392 -179.9629 179.9859 -0.0161 173.295 51.1327 -63.3747 55.2085 -66.9538 178.5387 -61.8933 175.9444 61.4369 -85.116 94.491 35.9892 -144.4039 152.0004 -28.3927 -176.7095 -54.9134 61.023 58.3968 -179.8072 -63.8707 -58.761 63.035 178.9715 179.7633 -0.2715 0.1543 -179.8806 -179.7703 0.2604 -0.1622 179.8686 -60.2508 60.3304 179.8793 178.3428 -61.076 58.4729 62.2824 -177.1365 -57.5876 -0.0852 179.8996 179.9496 -0.0656 0.1009 -179.9054 -179.9298 0.0639 -179.9784 0.0237 0.0366 -179.9613 179.9706 -0.0315 -0.0232 179.9747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6343 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00242 0.00264 0.00414 0.00430 0.00450 0.00702 0.01537 0.01633 0.01659 0.02005 0.02060 0.02071 0.02100 0.02103 0.02129 0.02146 0.03535 0.04124 0.04162 0.04237 0.04844 0.05324 0.05433 0.05506 0.05529 0.05558 0.08313 0.08677 0.09014 0.09195 0.09631 0.11753 0.12179 0.12552 0.12673 0.12804 0.15884 0.15993 0.15999 0.16000 0.16011 0.16021 0.16079 0.19229 0.21900 0.21954 0.22002 0.22147 0.22550 0.22892 0.23549 0.24755 0.25001 0.25001 0.26450 0.28311 0.29300 0.30460 0.31355 0.32187 0.32258 0.32389 0.32459 0.32585 0.32713 0.32734 0.32816 0.32945 0.33245 0.34021 0.34071 0.34115 0.34167 0.34243 0.34640 0.34751 0.34991 0.41282 0.41742 0.43610 0.44702 0.45402 0.45828 0.47931 0.64817 0.94837 RFO step: Lambda=-1.40333699D-07. 1 2 0.00132074 0.00000096 0.00000061 0.00000015 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 R31 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 A51 A52 A53 A54 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 2.44217 2.44231 2.78487 2.79758 1.94751 2.79973 2.93719 2.09318 2.11611 2.86637 2.08760 2.09401 2.91319 2.11737 2.09485 2.68617 2.68592 2.91673 2.09082 2.09809 2.66004 2.07119 2.66022 2.07136 2.09098 2.09044 2.08798 2.66966 2.06586 2.66914 2.06587 2.01013 1.94939 1.94125 2.16219 2.06054 2.06045 1.92732 1.88642 1.98360 1.90378 1.90265 1.85750 1.95261 1.87797 1.89567 1.93994 1.92244 1.87259 1.93920 1.96862 1.88341 1.90424 1.90670 1.85912 2.10473 2.10925 2.06848 1.96298 1.89327 1.90664 1.92716 1.90993 1.86094 2.11636 2.08198 2.08483 2.11642 2.08277 2.08397 1.94234 1.93762 1.94020 1.87992 1.88090 1.88012 2.06949 2.12960 2.08409 2.06952 2.12993 2.08373 2.07873 2.07836 2.12609 -3.02786 -0.94664 1.11093 1.01903 3.10024 -1.12537 3.12623 -1.01241 1.03634 -0.91659 1.22795 -3.00648 0.00315 3.14053 -3.13926 -0.00188 3.10143 0.96581 -1.05601 1.03078 -1.10485 -3.12667 -0.99082 -3.12644 1.13492 -1.57043 1.52998 0.52941 -2.65337 2.60248 -0.58030 -3.12782 -0.99103 1.03105 0.97416 3.11095 -1.15015 -1.05186 1.08493 3.10701 3.09958 -0.04694 -0.00178 3.13489 -3.10013 0.04937 0.00112 -3.13257 -1.04697 1.04682 3.13945 3.11867 -1.07073 1.02190 1.07547 -3.11392 -1.02130 0.00020 3.13813 -3.13646 0.00148 0.00108 -3.13737 3.13477 -0.00368 3.13938 0.00212 0.00135 -3.13591 -3.14001 -0.00275 -0.00148 3.13579 0.00005 0.00006 0.00009 0.00006 -0.00003 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00007 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00007 -0.00002 -0.00006 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00005 0.00004 0.00001 -0.00004 -0.00005 0.00009 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00035 0.00026 -0.00001 0.00014 -0.00012 0.00005 -0.00008 -0.00001 0.00002 -0.00004 -0.00004 -0.00008 0.00001 -0.00013 -0.00014 0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00009 -0.00010 -0.00010 -0.00016 -0.00007 -0.00017 -0.00007 -0.00040 -0.00040 -0.00016 -0.00012 0.00006 0.00006 -0.00034 -0.00007 -0.00001 0.00005 0.00028 0.00010 -0.00002 -0.00001 0.00009 -0.00011 0.00008 -0.00003 -0.00012 0.00000 -0.00020 0.00019 0.00012 0.00002 -0.00012 -0.00005 0.00019 0.00001 0.00002 0.00007 -0.00009 -0.00003 0.00002 -0.00003 -0.00004 0.00007 -0.00002 -0.00004 0.00006 -0.00001 0.00003 -0.00010 -0.00001 0.00004 0.00004 -0.00033 0.00021 0.00011 -0.00034 0.00021 0.00012 -0.00026 -0.00026 0.00053 -0.00114 -0.00132 -0.00124 -0.00020 -0.00038 -0.00030 0.00006 0.00022 0.00011 -0.00099 -0.00083 -0.00095 0.00005 0.00007 0.00016 0.00017 -0.00046 -0.00030 -0.00031 -0.00021 -0.00005 -0.00006 -0.00051 -0.00035 -0.00036 0.00268 0.00316 0.00258 0.00306 0.00252 0.00301 0.00032 0.00024 0.00031 0.00027 0.00019 0.00026 0.00008 -0.00001 0.00006 0.00030 0.00030 -0.00017 -0.00017 -0.00033 -0.00029 0.00014 0.00018 0.00018 0.00019 0.00020 0.00021 0.00021 0.00023 0.00025 0.00026 0.00027 0.00004 0.00012 0.00004 0.00012 0.00002 -0.00007 -0.00002 -0.00011 0.00014 0.00013 0.00006 0.00005 -0.00017 -0.00016 -0.00009 -0.00007 0.00004 0.00005 0.00013 0.00008 -0.00001 -0.00007 -0.00001 0.00002 -0.00006 0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00012 -0.00012 0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00009 0.00003 -0.00002 0.00000 0.00011 -0.00010 0.00010 -0.00001 -0.00004 -0.00008 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00008 0.00002 0.00000 -0.00002 -0.00021 -0.00012 -0.00016 0.00013 0.00022 0.00018 -0.00003 -0.00009 -0.00007 -0.00037 -0.00043 -0.00040 0.00012 0.00026 0.00006 0.00020 -0.00001 -0.00001 0.00008 -0.00011 -0.00010 -0.00002 -0.00011 -0.00010 -0.00002 -0.00019 -0.00047 -0.00024 -0.00052 -0.00037 -0.00064 -0.00012 -0.00015 -0.00015 -0.00008 -0.00011 -0.00011 -0.00008 -0.00011 -0.00010 -0.00001 0.00001 0.00026 0.00028 0.00004 0.00000 -0.00023 -0.00026 0.00022 0.00024 0.00024 0.00027 0.00029 0.00028 0.00027 0.00029 0.00028 -0.00007 -0.00011 -0.00009 -0.00013 0.00001 0.00007 0.00005 0.00010 -0.00001 -0.00015 0.00003 -0.00011 0.00004 0.00018 -0.00001 0.00013 0.00006 0.00007 0.00048 0.00034 -0.00002 0.00008 -0.00013 0.00008 -0.00014 0.00005 0.00002 -0.00005 -0.00007 -0.00011 0.00004 -0.00017 -0.00015 0.00003 -0.00001 -0.00006 0.00002 -0.00002 0.00002 -0.00005 -0.00011 -0.00012 -0.00012 -0.00018 -0.00008 -0.00017 -0.00007 -0.00047 -0.00052 -0.00028 -0.00007 0.00004 0.00003 -0.00028 -0.00003 -0.00011 0.00008 0.00026 0.00010 0.00009 -0.00010 0.00019 -0.00012 0.00004 -0.00011 -0.00012 -0.00001 -0.00018 0.00015 0.00014 0.00002 -0.00015 -0.00004 0.00020 -0.00001 0.00000 0.00011 -0.00009 -0.00002 0.00002 -0.00004 -0.00007 0.00010 -0.00003 -0.00007 0.00010 -0.00001 0.00005 -0.00012 0.00000 0.00004 0.00004 -0.00031 0.00025 0.00006 -0.00032 0.00028 0.00005 -0.00024 -0.00026 0.00050 -0.00136 -0.00144 -0.00140 -0.00008 -0.00016 -0.00012 0.00003 0.00013 0.00004 -0.00136 -0.00126 -0.00135 0.00017 0.00032 0.00022 0.00038 -0.00047 -0.00031 -0.00023 -0.00032 -0.00015 -0.00008 -0.00062 -0.00046 -0.00038 0.00249 0.00270 0.00234 0.00255 0.00215 0.00236 0.00020 0.00008 0.00016 0.00019 0.00007 0.00015 0.00000 -0.00012 -0.00004 0.00029 0.00031 0.00009 0.00011 -0.00028 -0.00028 -0.00009 -0.00009 0.00041 0.00043 0.00044 0.00047 0.00050 0.00051 0.00052 0.00055 0.00055 -0.00003 0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00013 -0.00002 0.00009 -0.00007 -0.00013 0.00003 -0.00010 0.00006 2.44223 2.44238 2.78534 2.79792 1.94748 2.79981 2.93706 2.09326 2.11597 2.86642 2.08762 2.09396 2.91312 2.11726 2.09489 2.68600 2.68577 2.91676 2.09081 2.09803 2.66006 2.07117 2.66024 2.07131 2.09087 2.09033 2.08786 2.66948 2.06579 2.66897 2.06579 2.00965 1.94887 1.94097 2.16213 2.06058 2.06048 1.92704 1.88639 1.98350 1.90386 1.90291 1.85760 1.95270 1.87787 1.89586 1.93981 1.92249 1.87249 1.93908 1.96861 1.88323 1.90439 1.90684 1.85914 2.10459 2.10921 2.06868 1.96297 1.89327 1.90675 1.92707 1.90991 1.86096 2.11632 2.08192 2.08493 2.11639 2.08270 2.08407 1.94234 1.93767 1.94008 1.87992 1.88094 1.88017 2.06918 2.12985 2.08415 2.06919 2.13021 2.08378 2.07849 2.07809 2.12660 -3.02921 -0.94809 1.10953 1.01895 3.10007 -1.12549 3.12626 -1.01228 1.03639 -0.91795 1.22669 -3.00783 0.00332 3.14085 -3.13903 -0.00150 3.10096 0.96550 -1.05624 1.03046 -1.10500 -3.12674 -0.99144 -3.12690 1.13454 -1.56794 1.53268 0.53174 -2.65082 2.60463 -0.57793 -3.12762 -0.99095 1.03121 0.97435 3.11103 -1.15000 -1.05186 1.08481 3.10697 3.09987 -0.04663 -0.00169 3.13499 -3.10041 0.04908 0.00104 -3.13266 -1.04657 1.04725 3.13989 3.11914 -1.07023 1.02241 1.07599 -3.11338 -1.02075 0.00016 3.13814 -3.13651 0.00146 0.00111 -3.13737 3.13480 -0.00369 3.13951 0.00210 0.00144 -3.13598 -3.14014 -0.00273 -0.00157 3.13584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000022 0.004729 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.158529e-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 R31 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 4 4 5 7 22 15 6 16 17 8 18 19 9 20 21 10 11 12 23 24 13 25 14 26 27 28 29 15 30 15 31 1.2923 1.2924 1.4737 1.4804 1.0306 1.4816 1.5543 1.1077 1.1198 1.5168 1.1047 1.1081 1.5416 1.1205 1.1085 1.4215 1.4213 1.5435 1.1064 1.1103 1.4076 1.096 1.4077 1.0961 1.1065 1.1062 1.1049 1.4127 1.0932 1.4124 1.0932 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A51 A52 A53 A54 5 5 7 1 1 2 3 3 3 6 6 16 5 5 5 8 8 18 3 3 3 9 9 20 6 6 10 7 7 7 12 12 23 8 8 13 8 8 14 9 9 9 27 27 28 10 10 15 11 11 15 4 4 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 7 22 22 2 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 12 23 24 23 24 24 13 25 25 14 26 26 27 28 29 28 29 29 15 30 30 15 31 31 13 14 14 115.1718 111.6917 111.2255 123.8846 118.0601 118.0552 110.4272 108.0837 113.6521 109.0788 109.0138 106.427 111.8762 107.5999 108.614 111.1501 110.148 107.2917 111.108 112.7938 107.9113 109.105 109.2458 106.5197 120.5924 120.8513 118.5154 112.4702 108.4766 109.2425 110.4183 109.4309 106.6239 121.2584 119.2889 119.4521 121.2619 119.3337 119.4029 111.288 111.0177 111.1655 107.7114 107.7675 107.7231 118.5733 122.0169 119.4095 118.5746 122.0361 119.389 119.1023 119.081 121.8162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 7 7 22 22 22 5 5 5 22 22 22 1 1 2 2 3 3 3 16 16 16 17 17 17 5 5 18 18 19 19 3 3 3 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 7 23 23 23 24 24 24 8 8 25 25 8 8 26 26 10 10 30 30 11 11 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 16 17 6 16 17 9 20 21 9 20 21 13 14 13 14 8 18 19 8 18 19 8 18 19 10 11 10 11 10 11 12 23 24 12 23 24 12 23 24 13 25 13 25 14 26 14 26 27 28 29 27 28 29 27 28 29 15 30 15 30 15 31 15 31 4 14 4 14 4 13 4 -173.4835 -54.2387 63.6518 58.3859 177.6306 -64.4789 179.12 -58.0067 59.3782 -52.5168 70.3564 -172.2587 0.1803 179.939 -179.8661 -0.1074 177.699 55.3367 -60.5051 59.0592 -63.3031 -179.1449 -56.7696 -179.1319 65.0264 -89.9787 87.6616 30.3327 -152.0269 149.1111 -33.2486 -179.211 -56.782 59.0749 55.8154 178.2444 -65.8987 -60.2671 62.162 178.0188 177.5928 -2.6897 -0.1018 179.6157 -177.6241 2.8285 0.0643 -179.4831 -59.987 59.9785 179.877 178.6863 -61.3482 58.5503 61.6199 -178.4146 -58.5161 0.0112 179.8016 -179.7059 0.0846 0.0621 -179.7581 179.6092 -0.211 179.8734 0.1216 0.0773 -179.6744 -179.9096 -0.1577 -0.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,9,10,11,13,14,6,7,5,8,15,3,4,1,2/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s7;s8;s8;s9;s10;s11;s4s13s14;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162273 0.000000 8.504383 8.576097 0.000000 1.221137 1.221330 7.912299 0.000000 7.084467 7.121035 1.494156 6.465500 0.000000 6.425439 6.425737 2.462508 5.766044 1.541435 0.000000 9.365949 9.485181 1.496645 8.823221 2.474955 3.814384 0.000000 4.953237 4.952571 3.793560 4.265528 2.499880 1.500528 4.964786 0.000000 10.806727 10.922345 2.473355 10.261825 3.819023 4.932916 1.537935 6.247497 0.000000 4.129661 4.723279 4.543446 3.761230 3.286731 2.518581 5.581069 1.406725 6.895332 0.000000 4.723815 4.129140 4.693550 3.761440 3.375448 2.521000 5.803824 1.406258 7.097980 2.432601 0.000000 11.801911 11.965917 3.833488 11.303606 5.000952 6.276970 2.527263 7.485807 1.525329 8.041971 8.310657 0.000000 2.738888 3.575919 5.861774 2.488147 4.515546 3.800346 6.818535 2.429022 8.194869 1.392252 2.808646 9.277049 0.000000 3.575380 2.737753 5.979844 2.487508 4.581168 3.802192 7.003363 2.428766 8.367405 2.808109 1.392816 9.512539 2.445051 0.000000 2.311326 2.311105 6.466667 1.474819 5.039176 4.291226 7.438912 2.790709 8.847204 2.413174 2.413516 9.942362 1.405000 1.404490 0.000000 6.719632 7.041398 2.125943 6.261985 1.113658 2.183956 2.678072 2.711920 4.118016 3.016023 3.752769 5.103785 4.179329 4.741491 4.907142 0.000000 7.094980 6.861052 2.190486 6.358707 1.111455 2.187604 2.802822 2.770772 4.191089 3.727630 3.198094 5.229759 4.752056 4.347246 4.999096 1.785631 0.000000 6.763063 7.028181 2.626589 6.250867 2.177093 1.113824 4.020929 2.164175 4.948760 2.698767 3.377264 6.335738 4.059384 4.541399 4.802833 2.557646 3.101517 0.000000 7.041678 6.756436 2.743356 6.254463 2.189667 1.108769 4.158417 2.163421 5.083478 3.399865 2.672119 6.502871 4.559945 4.043971 4.805851 3.107563 2.541691 1.759722 0.000000 9.411601 9.354292 2.187520 8.796845 2.728933 4.185297 1.111189 5.169778 2.185796 5.888397 5.785271 2.768863 7.014175 6.927784 7.466695 2.983337 2.596208 4.644954 4.452582 0.000000 9.109316 9.457327 2.120899 8.698013 2.739786 4.101569 1.113050 5.076186 2.181410 5.417320 6.051694 2.765543 6.602893 7.135575 7.368053 2.468557 3.199826 4.190106 4.692205 1.784392 0.000000 8.979016 8.845063 1.026038 8.283427 2.078256 2.682635 2.080843 4.097023 2.629866 5.066462 4.795048 4.076277 6.370013 6.155622 6.824866 2.981614 2.491001 2.931974 2.527289 2.543327 2.976084 0.000000 10.920202 11.184135 2.673115 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0.31612 0.48435 0.56077 0.59544 0.09136 0.23143 0.21670 0.30617 -1.29312 1.33170 -1.38807 -0.17774 0.26391 -0.64941 0.17525 0.26240 -0.33275 0.19285 1.63379 1.11910 -1.38872 -0.69573 -0.99804 -2.27036 0.21424 -1.15377 -2.54188 0.47293 -0.13020 -0.12136 -0.06732 0.05683 -0.08338 0.14668 -0.04757 0.02296 0.02104 -0.00858 -0.01597 0.01647 0.07617 -0.06153 0.00605 0.02956 -0.00083 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|31 H 1S|2S 1.13260 0.85894 0.98156 0.90722 1.28578 1.00546 1.05948 0.39014 0.21684 0.35202 1.13260 0.85894 0.98152 0.90719 1.23640 1.03716 1.07718 0.36134 0.23581 0.36255 1.15948 0.83085 0.84323 0.79017 0.89044 1.13298 0.98851 0.08978 0.31499 0.22766 1.15949 0.83052 0.90151 0.55738 1.03015 0.96694 0.98727 0.19786 0.04458 0.28405 1.17437 0.81422 0.73361 0.62567 0.79300 0.94119 0.88261 0.03028 0.27949 0.11014 1.17423 0.81414 0.72105 0.69688 0.86511 0.93980 0.88462 0.09105 0.24712 0.14055 1.17437 0.81426 0.73330 0.61496 0.84308 0.93543 0.83961 0.03978 0.23919 0.10566 1.17442 0.81390 0.76269 0.38750 0.90764 0.92329 0.74932 -0.12452 -0.26834 0.15336 1.17428 0.81427 0.72504 0.60577 0.85502 0.92225 0.88576 0.06582 0.18768 0.14250 1.17435 0.81401 0.75139 0.55021 0.91414 0.93653 0.78205 0.09864 0.13558 0.22381 1.17435 0.81401 0.75149 0.55205 0.90996 0.93783 0.78404 0.08376 0.15380 0.23492 1.17422 0.81437 0.72601 0.67234 0.90276 0.92336 0.89495 0.18867 0.22142 0.17119 1.17437 0.81401 0.75432 0.55689 0.91945 0.94370 0.76080 0.10411 0.12984 0.20724 1.17437 0.81401 0.75469 0.55232 0.92709 0.93859 0.75794 0.12164 0.11871 0.20124 1.17435 0.81398 0.76679 0.36262 0.78716 0.95781 0.84670 -0.02078 -0.21848 0.20065 0.51357 0.26179 0.51529 0.27695 0.50619 0.25769 0.51289 0.27696 0.51584 0.30332 0.51396 0.27904 0.51120 0.25282 0.51074 0.26772 0.51490 0.29672 0.51633 0.22947 0.51731 0.23314 0.51475 0.27407 0.51412 0.27180 0.51456 0.26220 0.50716 0.21137 0.50729 0.21156 -5.7903 -1.1975 -0.9210 5.9842 -116.4475 -85.6198 -91.3724 2.6746 -6.9808 2.1172 -18.6343 12.1934 6.4409 2.6746 -6.9808 2.1172 -136.9013 -2.3005 -0.3501 15.7790 -17.8260 -27.6611 21.1937 -2.8149 -6.0892 -8.0465 -8829.2186 -419.3814 -376.9083 16.7041 -120.3116 -18.1146 -22.5510 82.1627 -28.5142 -1454.4379 -1417.6025 -137.6363 4.3323 9.0379 0.9495 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 0 192.1298999999999 AuxInfo=1/0/N:12,9,10,11,13,14,6,7,5,8,15,3,4,1,2/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s7;s8;s8;s9;s10;s11;s4s13s14;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280982 0.000000 8.635653 8.644917 0.000000 1.292343 1.292415 7.967302 0.000000 7.211962 7.204350 1.473687 6.524645 0.000000 6.526522 6.527396 2.487258 5.818682 1.554292 0.000000 9.532293 9.572419 1.480415 8.906682 2.493845 3.846423 0.000000 5.041294 5.041028 3.835377 4.302573 2.544293 1.516815 5.031188 0.000000 10.969710 11.020117 2.492370 10.348977 3.843348 4.969096 1.541595 6.313459 0.000000 4.184933 4.804707 4.664354 3.779046 3.394872 2.552617 5.738006 1.421457 7.037097 0.000000 4.804561 4.184387 4.682624 3.778766 3.377180 2.555785 5.808580 1.421327 7.120670 2.443303 0.000000 12.010302 12.086359 3.870571 11.426430 5.056891 6.342753 2.564692 7.587705 1.543469 8.235382 8.353134 0.000000 2.778167 3.653663 5.975635 2.495347 4.618843 3.852399 6.970483 2.465459 8.337180 1.407632 2.830778 9.470118 0.000000 3.653197 2.777506 5.990351 2.494840 4.606069 3.854626 7.029707 2.465472 8.408925 2.830835 1.407729 9.574185 2.468749 0.000000 2.380435 2.380435 6.519213 1.481554 5.094723 4.337192 7.519252 2.821020 8.930718 2.424753 2.424618 10.061574 1.412721 1.412448 0.000000 6.888195 7.168142 2.100490 6.363713 1.107664 2.183630 2.691398 2.778470 4.116991 3.169610 3.775747 5.146882 4.329529 4.796093 5.002321 0.000000 7.148947 6.848803 2.179402 6.334821 1.119798 2.191772 2.853619 2.764153 4.268102 3.778446 3.125884 5.330725 4.788194 4.286997 4.975544 1.783928 0.000000 6.858549 7.152433 2.671073 6.312751 2.162075 1.104711 4.038522 2.174926 4.970595 2.710339 3.429761 6.384068 4.100602 4.612851 4.855836 2.505674 3.087994 0.000000 7.137780 6.851185 2.729399 6.301577 2.177891 1.108102 4.152621 2.164833 5.092613 3.411537 2.711281 6.534605 4.595827 4.097497 4.844836 3.090325 2.539790 1.782131 0.000000 9.620960 9.461584 2.175391 8.914574 2.800762 4.264191 1.120464 5.282605 2.182349 6.094742 5.820511 2.774805 7.212944 6.980816 7.584331 3.063017 2.703489 4.702324 4.487071 0.000000 9.271924 9.539072 2.104741 8.776618 2.729788 4.112367 1.108546 5.130283 2.175313 5.576191 6.038873 2.807767 6.756487 7.147487 7.441500 2.455460 3.201360 4.184679 4.669930 1.786246 0.000000 9.100189 8.910895 1.030576 8.332085 2.087231 2.705960 2.087685 4.129591 2.666742 5.159245 4.792497 4.125441 6.462929 6.171259 6.870779 2.978868 2.535830 2.969871 2.511098 2.560443 2.976461 0.000000 11.049477 11.272180 2.702430 10.510027 4.091114 4.997192 2.163740 6.394827 1.106416 6.991137 7.362074 2.190434 8.342909 8.659598 9.072952 4.281909 4.755785 4.753412 5.175041 3.089678 2.503549 2.934406 0.000000 11.338489 11.201582 2.734027 10.619178 4.127252 5.096095 2.176545 6.499038 1.110261 7.395838 7.168790 2.180628 8.705541 8.511777 9.181137 4.654957 4.434504 5.181088 4.975582 2.546659 3.090803 2.470003 1.777555 0.000000 4.842720 5.775317 4.536908 4.660352 3.475273 2.752417 5.554272 2.178570 6.754167 1.096028 3.436662 7.931286 2.167922 3.926849 3.419686 3.057024 4.122934 2.497263 3.731387 6.080934 5.260591 5.144421 6.562103 7.219206 0.000000 5.774725 4.841315 4.571848 4.659523 3.446297 2.758567 5.685061 2.179012 6.909799 3.437063 1.096116 8.149099 3.926873 2.167549 3.419265 4.103926 3.000755 3.753841 2.511156 5.585178 6.103177 4.471124 7.248819 6.801558 4.342749 0.000000 12.116556 12.031525 4.208212 11.466382 5.244798 6.625359 2.836577 7.782684 2.201529 8.517674 8.386783 1.106501 9.682547 9.566883 10.142229 5.388222 5.284625 6.841295 6.765549 2.586733 3.185704 4.394546 3.116101 2.547572 8.338240 8.101030 0.000000 11.857825 12.110332 4.195465 11.377536 5.226224 6.559665 2.832253 7.706929 2.197898 8.178670 8.565098 1.106216 9.368362 9.711478 10.056341 5.077989 5.568282 6.531691 6.924190 3.130433 2.622745 4.679627 2.554595 3.107765 7.784547 8.493045 1.786844 0.000000 13.013330 13.092899 4.684837 12.427710 5.981673 7.164297 3.526436 8.484955 2.198782 9.149258 9.269618 1.104912 10.424264 10.531551 11.039094 6.127947 6.303969 7.124261 7.273730 3.794951 3.817200 4.801285 2.538395 2.524941 8.802553 9.025364 1.786430 1.785694 0.000000 2.432609 3.975105 6.753154 2.691960 5.446034 4.743537 7.677584 3.465961 9.026670 2.192765 3.923641 10.106173 1.093208 3.448479 2.169708 4.998167 5.696525 4.823444 5.556985 7.976289 7.337077 7.321088 8.961049 9.481803 2.526280 5.019711 10.369238 9.904953 11.057667 0.000000 3.974009 2.431177 6.776192 2.690885 5.427194 4.746855 7.771984 3.466071 9.142938 3.923691 2.193054 10.277045 3.448379 1.093209 2.169242 5.697020 4.946664 5.576796 4.824765 7.605391 7.960977 6.865396 9.473880 9.168073 5.019687 2.525922 10.179301 10.469110 11.234897 4.332784 0.000000 2.0750669 0.1560016 0.1538195 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6310 LenP2D= 20674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.88D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.316944594248 -687.362960904537 -0.046016310288 -684.773255019019 2.589705885518 -687.436211508503 -2.662956489484 -685.934245832791 1.501965675712 -687.699665041747 -1.765419208956 -687.719542156112 -0.019877114365 -687.726239221018 -0.006697064906 -687.726317761104 -0.000078540086 -687.726509104914 -0.000191343809 -687.726527007751 -0.000017902837 -687.726492995986 0.000034011765 -687.726492447120 0.000000548866 -687.726493568667 -0.000001121546 -687.726493627606 -0.000000058939 -687.726493659756 -0.000000032150 -687.726493663007 -0.000000003251 -687.726493664304 -0.000000001298 -687.726493664339 -0.000000000035 -687.726493664354 -0.000000000015 -687.726493664 20 6.851156732119e+02 -3.433263598440e+03 1.145274911833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27808871e+00 -4.71123134e-01 -3.62361903e-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 31 8 8 7 7 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 1 1 0.034547483 0.087739613 0.019603855 0.046484606 -0.083904018 0.006275974 0.006358714 0.002013478 0.019968462 -0.065156272 -0.003144425 -0.020997320 -0.009735851 0.007637769 -0.008516906 -0.003215121 0.004489464 -0.008236812 0.000973998 0.006565516 -0.013382314 -0.006524556 -0.002383236 -0.008583893 0.001883758 0.003794033 -0.001370749 -0.003299813 0.003048158 0.000086509 -0.001928735 -0.002582523 -0.000075976 -0.007357324 0.000033835 0.000503265 0.011090201 0.010829702 0.005311032 0.012922719 -0.009817137 0.003818137 -0.011328243 -0.000646720 -0.003612960 -0.001444921 -0.002657645 -0.003153249 0.000587640 -0.003032300 0.001786282 -0.000485823 -0.001872479 0.006394083 0.000143750 -0.001987194 0.003306561 0.000102766 -0.003992279 0.001983302 -0.000809534 -0.002353849 -0.002030615 -0.001753387 -0.004123904 -0.004143634 0.002375602 -0.000805696 0.002003834 0.001087807 -0.002515621 0.000283916 -0.001887522 0.002412042 -0.001011006 -0.001963139 -0.002899317 -0.001519995 0.000999334 -0.005310815 0.004296592 0.001840024 0.005429047 0.002592096 -0.005702407 -0.000021321 -0.001698514 0.000679559 -0.001743665 -0.000119364 0.000514687 0.001801487 0.000239407 0.087739613 0.016542229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.741642894154 -687.742124209880 -0.000481315725 -687.742125506044 -0.000001296164 -687.742126671811 -0.000001165767 -687.742113355920 0.000013315891 -687.742088200575 0.000025155345 -687.742112260972 -0.000024060397 -687.742114433829 -0.000002172857 -687.742114446138 -0.000000012310 -687.742114449778 -0.000000003639 -687.742114449907 -0.000000000129 -687.742114449922 -0.000000000014 -687.742114450 12 6.843878540134e+02 -3.410271503686e+03 1.134287772790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797137 -18.797110 -14.208066 -13.987266 -9.974560 -9.946120 -9.938745 -9.938476 -9.934126 -9.933016 -9.932569 -9.922717 -9.916716 -9.897743 -9.888566 -1.105991 -0.950466 -0.831022 -0.817481 -0.754589 -0.711437 -0.706619 -0.685421 -0.633079 -0.595166 -0.579759 -0.561141 -0.537447 -0.529589 -0.494625 -0.465481 -0.459077 -0.445981 -0.442320 -0.426348 -0.419883 -0.409798 -0.404284 -0.403043 -0.394225 -0.363772 -0.359270 -0.345260 -0.340233 -0.333248 -0.329795 -0.314184 -0.311115 -0.295825 -0.290047 -0.266884 -0.254893 -0.254071 -0.249546 -0.235370 -0.176527 -0.135434 -0.065360 -0.047114 0.053643 0.055650 0.071172 0.083076 0.085664 0.093812 0.098864 0.113980 0.123926 0.129896 0.134947 0.141803 0.144212 0.146110 0.154188 0.156271 0.159622 0.165914 0.169489 0.173638 0.186378 0.188845 0.203493 0.206113 0.206690 0.221609 0.224736 0.238627 0.249110 0.261240 0.271010 0.277291 0.289180 0.293422 0.295169 0.304309 0.309873 0.316611 0.319085 0.322303 0.326767 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2.356369 2.928885 2.795941 2.913332 2.995454 2.952231 3.065184 3.059972 2.739953 2.872608 2.812228 2.987306 2.722518 2.968268 2.563010 2.564628 2.673055 2.563719 2.686220 2.566409 2.652864 2.636948 2.583791 2.849570 2.702387 3.035084 3.604820 3.039431 3.551168 4.820490 5.362162 57.408483 57.409663 57.411731 57.407491 57.404503 57.398445 57.397752 57.379047 57.379449 57.397952 57.383369 80.066712 80.072776 105.851861 105.838915 6.843878540134D+02 PT1970.600S Tue Dec 5 17:24:55 2017 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 31 O O N N 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 H H -0.190032 -0.190668 -0.268081 0.040243 -0.384579 -0.574546 -0.339638 0.520731 -0.378392 -0.380715 -0.396216 -0.689297 -0.364729 -0.360604 0.329209 0.224644 0.207762 0.236121 0.210145 0.180843 0.207006 0.235986 0.221538 0.188386 0.254200 0.249556 0.211188 0.214077 0.223244 0.281472 0.281147 0.00000 -9.94612 -9.93874 -9.93848 -9.93413 -9.93302 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79714 -18.79711 -14.20807 -13.98727 -9.97456 -9.94612 -9.93874 -9.93848 -9.93413 -9.93302 -9.93257 -9.92272 -9.91672 -9.89774 -9.88857 -1.10599 -0.95047 -0.83102 -0.81748 -0.75459 -0.71144 -0.70662 -0.68542 -0.63308 -0.59517 -0.57976 -0.56114 -0.53745 -0.52959 -0.49462 -0.46548 -0.45908 -0.44598 -0.44232 -0.42635 -0.41988 -0.40980 -0.40428 -0.40304 -0.39423 -0.36377 -0.35927 -0.34526 -0.34023 -0.33325 -0.32980 -0.31418 -0.31112 -0.29583 -0.29005 -0.26688 -0.25489 -0.25407 -0.24955 -0.23537 -0.17653 -0.13543 -0.06536 -0.04711 0.05364 0.05565 0.07117 0.08308 0.08566 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|31 H 1S|2S 1.13276 0.85883 0.99093 0.93094 1.25784 0.96838 1.05987 0.40175 0.23694 0.37387 1.13276 0.85883 0.99089 0.93085 1.23521 0.98556 1.06542 0.38970 0.24639 0.37696 1.15935 0.83101 0.83305 0.76313 0.89795 1.14953 0.99780 0.08300 0.33684 0.22797 1.15967 0.83046 0.89539 0.64532 1.00222 0.94060 0.96389 0.19031 0.04420 0.30083 1.17436 0.81425 0.73341 0.61889 0.79351 0.94288 0.88175 0.02510 0.26971 0.11193 1.17425 0.81414 0.72159 0.69828 0.85542 0.94281 0.88336 0.09003 0.25202 0.14056 1.17436 0.81429 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N 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 H H -0.212114 -0.212572 -0.279634 0.027105 -0.365805 -0.572451 -0.329349 0.510492 -0.375990 -0.382065 -0.378638 -0.677900 -0.356263 -0.356495 0.366161 0.221954 0.199841 0.237472 0.205635 0.175165 0.206633 0.240168 0.220745 0.185721 0.249040 0.244668 0.208583 0.210357 0.220829 0.284491 0.284217 0.00000 -2.44802657e+00 -3.86082655e-01 -4.71711977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2223 -0.9813 -1.1990 6.4123 -118.9630 -85.4667 -91.8746 2.8420 -7.0889 1.8941 -20.1949 13.3014 6.8935 2.8420 -7.0889 1.8941 -161.8981 -0.0072 -0.7911 14.6701 -14.9547 -31.7004 17.8153 -1.5750 -6.7185 -7.3315 -9124.4790 -429.6406 -385.5163 12.5926 -138.0962 -18.8688 -10.2228 84.5118 -10.9040 -1489.6111 -1459.8145 -140.6051 15.5659 10.3346 -0.0205 0 -687.7421144 7.917E-9 4.245E-5 -15.0144372,9.8892693,5.1251679,2.1129824,-5.2704065,1.4082477 C01 [X(C11H16N2O2)] -2.4480266 -0.3860827 -0.471712 @ 0.000031367 0.000041871 -0.000001300 0.000037618 -0.000046104 0.000014293 -0.000073148 0.000015218 -0.000151743 -0.000097815 0.000006891 -0.000023157 0.000120310 -0.000061697 0.000056632 -0.000032636 -0.000041321 0.000004477 -0.000059836 -0.000039118 0.000088406 0.000087127 0.000024523 0.000035634 0.000021325 -0.000025797 -0.000033302 -0.000040575 -0.000071151 -0.000029947 -0.000030908 0.000038691 0.000005743 -0.000027590 0.000024180 0.000037285 0.000094529 0.000018954 0.000016208 0.000073064 -0.000036560 0.000030487 -0.000155269 0.000006276 -0.000061068 0.000003176 0.000026554 0.000009766 -0.000019026 0.000031991 -0.000004744 0.000003481 -0.000015154 -0.000012878 0.000000990 0.000002715 0.000002118 0.000000716 0.000035150 -0.000006737 0.000019025 0.000022053 -0.000000098 0.000024041 0.000004663 0.000040235 -0.000003898 -0.000001494 -0.000000320 -0.000007113 0.000016131 0.000015566 -0.000002019 -0.000021153 -0.000014774 -0.000002463 0.000009540 0.000019266 0.000001748 0.000048520 -0.000013608 -0.000007145 -0.000015820 -0.000026342 0.000041256 0.000005411 0.000006587 0.000000038 -0.000022816 -0.000019453 -0.000000369 0.000018852 0.000016768 192.1298999999999 AuxInfo=1/0/N:12,9,10,11,13,14,6,7,5,8,15,3,4,1,2/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s7;s8;s8;s9;s10;s11;s4s13s14;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000220570 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,9,10,11,13,14,6,7,5,8,15,3,4,1,2/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s7;s8;s8;s9;s10;s11;s4s13s14;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18164.inp" -scrdir="/scratch/" chk=000220570-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 000220570 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 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000254 0.000077 0.090322 0.030977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.037254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.8537538312 182 424 182 56 56 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 31 31 31 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 0 192.1298999999999 AuxInfo=1/0/N:12,9,10,11,13,14,6,7,5,8,15,3,4,1,2/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s7;s8;s8;s9;s10;s11;s4s13s14;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280982 0.000000 8.635653 8.644917 0.000000 1.292343 1.292414 7.967302 0.000000 7.211962 7.204350 1.473687 6.524646 0.000000 6.526522 6.527396 2.487257 5.818682 1.554292 0.000000 9.532293 9.572420 1.480416 8.906682 2.493845 3.846423 0.000000 5.041294 5.041027 3.835377 4.302573 2.544293 1.516816 5.031189 0.000000 10.969710 11.020116 2.492370 10.348977 3.843347 4.969095 1.541595 6.313459 0.000000 4.184934 4.804707 4.664353 3.779046 3.394872 2.552618 5.738006 1.421457 7.037097 0.000000 4.804561 4.184387 4.682624 3.778767 3.377180 2.555785 5.808581 1.421327 7.120670 2.443303 0.000000 12.010302 12.086358 3.870571 11.426430 5.056890 6.342753 2.564691 7.587705 1.543470 8.235381 8.353133 0.000000 2.778167 3.653662 5.975636 2.495347 4.618844 3.852400 6.970484 2.465459 8.337180 1.407633 2.830779 9.470118 0.000000 3.653197 2.777506 5.990351 2.494840 4.606069 3.854627 7.029707 2.465472 8.408925 2.830835 1.407730 9.574185 2.468749 0.000000 2.380435 2.380435 6.519213 1.481555 5.094723 4.337192 7.519252 2.821020 8.930718 2.424754 2.424617 10.061573 1.412722 1.412447 0.000000 6.888195 7.168142 2.100490 6.363713 1.107665 2.183630 2.691398 2.778470 4.116991 3.169610 3.775748 5.146882 4.329530 4.796093 5.002322 0.000000 7.148948 6.848803 2.179401 6.334822 1.119799 2.191772 2.853619 2.764153 4.268102 3.778446 3.125885 5.330724 4.788195 4.286997 4.975544 1.783928 0.000000 6.858549 7.152433 2.671073 6.312752 2.162075 1.104711 4.038522 2.174927 4.970594 2.710339 3.429761 6.384068 4.100603 4.612851 4.855836 2.505674 3.087994 0.000000 7.137780 6.851185 2.729399 6.301578 2.177891 1.108103 4.152622 2.164833 5.092613 3.411537 2.711281 6.534605 4.595828 4.097498 4.844837 3.090326 2.539790 1.782131 0.000000 9.620960 9.461584 2.175391 8.914574 2.800762 4.264190 1.120465 5.282605 2.182350 6.094741 5.820510 2.774805 7.212944 6.980815 7.584330 3.063016 2.703488 4.702324 4.487071 0.000000 9.271924 9.539071 2.104741 8.776618 2.729788 4.112367 1.108546 5.130283 2.175313 5.576190 6.038872 2.807767 6.756487 7.147487 7.441500 2.455460 3.201359 4.184679 4.669930 1.786246 0.000000 9.100189 8.910895 1.030575 8.332085 2.087231 2.705959 2.087686 4.129590 2.666742 5.159244 4.792497 4.125441 6.462929 6.171259 6.870779 2.978868 2.535830 2.969870 2.511097 2.560444 2.976461 0.000000 11.049477 11.272180 2.702431 10.510028 4.091114 4.997192 2.163740 6.394827 1.106416 6.991137 7.362074 2.190433 8.342909 8.659598 9.072952 4.281909 4.755785 4.753412 5.175041 3.089678 2.503549 2.934406 0.000000 11.338489 11.201582 2.734027 10.619178 4.127252 5.096095 2.176546 6.499039 1.110261 7.395838 7.168789 2.180629 8.705542 8.511777 9.181137 4.654957 4.434504 5.181088 4.975582 2.546660 3.090803 2.470003 1.777555 0.000000 4.842720 5.775317 4.536909 4.660352 3.475273 2.752418 5.554272 2.178571 6.754167 1.096028 3.436662 7.931286 2.167922 3.926849 3.419686 3.057025 4.122934 2.497264 3.731387 6.080934 5.260590 5.144421 6.562104 7.219206 0.000000 5.774726 4.841315 4.571848 4.659523 3.446297 2.758568 5.685061 2.179012 6.909799 3.437063 1.096116 8.149098 3.926873 2.167550 3.419265 4.103926 3.000755 3.753841 2.511156 5.585178 6.103177 4.471124 7.248819 6.801558 4.342750 0.000000 12.116557 12.031525 4.208212 11.466382 5.244798 6.625359 2.836577 7.782684 2.201529 8.517674 8.386783 1.106500 9.682548 9.566883 10.142229 5.388222 5.284625 6.841295 6.765549 2.586734 3.185705 4.394547 3.116101 2.547573 8.338240 8.101030 0.000000 11.857826 12.110332 4.195465 11.377536 5.226224 6.559665 2.832252 7.706929 2.197898 8.178670 8.565098 1.106215 9.368363 9.711478 10.056341 5.077989 5.568282 6.531690 6.924190 3.130434 2.622746 4.679627 2.554594 3.107765 7.784547 8.493045 1.786844 0.000000 13.013330 13.092899 4.684837 12.427711 5.981672 7.164296 3.526436 8.484956 2.198782 9.149258 9.269618 1.104913 10.424265 10.531551 11.039093 6.127947 6.303969 7.124261 7.273730 3.794951 3.817200 4.801285 2.538395 2.524941 8.802553 9.025364 1.786430 1.785693 0.000000 2.432608 3.975105 6.753154 2.691960 5.446034 4.743538 7.677584 3.465962 9.026671 2.192766 3.923641 10.106173 1.093208 3.448479 2.169708 4.998168 5.696525 4.823445 5.556985 7.976289 7.337077 7.321088 8.961050 9.481804 2.526280 5.019712 10.369239 9.904954 11.057667 0.000000 3.974009 2.431177 6.776192 2.690885 5.427194 4.746856 7.771984 3.466071 9.142938 3.923692 2.193054 10.277044 3.448379 1.093210 2.169242 5.697021 4.946665 5.576796 4.824766 7.605391 7.960977 6.865396 9.473881 9.168073 5.019688 2.525922 10.179301 10.469110 11.234897 4.332785 0.000000 C11H16N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,9,10,11,13,14,6,7,5,8,15,3,4,1,2/E:(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s5;s3;s6;s7;s8;s8;s9;s10;s11;s4s13s14;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0750669 0.1560016 0.1538195 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= 7503 NPrTT= 38038 LenC2= 6310 LenP2D= 20674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.88D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.320085253673 -687.382529785410 -0.062444531736 -684.833121251835 2.549408533575 -687.422900835204 -2.589779583370 -685.966729661164 1.456171174040 -687.712346506885 -1.745616845722 -687.733429119309 -0.021082612424 -687.741744786823 -0.008315667514 -687.741838365762 -0.000093578939 -687.742003726780 -0.000165361018 -687.742055688546 -0.000051961766 -687.742058422554 -0.000002734008 -687.742061450095 -0.000003027542 -687.742063689253 -0.000002239158 -687.742093904584 -0.000030215330 -687.742093960717 -0.000000056133 -687.742094066739 -0.000000106022 -687.742094077605 -0.000000010866 -687.742094116157 -0.000000038552 -687.742094121745 -0.000000005587 -687.742094121846 -0.000000000102 -687.742094121883 -0.000000000037 -687.742094121868 0.000000000015 -687.742094122 23 6.843878284882e+02 -3.410271320858e+03 1.134287644417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742874. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 4.89D+02 1.62D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 5.80D+02 7.61D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 9.91D-01 1.46D-01. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 5.75D-04 4.13D-03. 53 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.18D-07 4.29D-05. 7 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.09D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.60D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.084 -5.004 133.721 -20.298 -6.804 94.405 353.570 -13.611 327.039 -61.048 -32.853 160.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393S Tue Dec 5 17:30:55 2017 -18.79714 -18.79711 -14.20807 -13.98725 -9.97456 -9.94612 -9.93875 -9.93848 -9.93413 -9.93302 -9.93257 -9.92272 -9.91672 -9.89774 -9.88856 -1.10599 -0.95047 -0.83102 -0.81749 -0.75459 -0.71144 -0.70662 -0.68542 -0.63308 -0.59517 -0.57976 -0.56114 -0.53745 -0.52959 -0.49463 -0.46548 -0.45908 -0.44598 -0.44232 -0.42635 -0.41988 -0.40980 -0.40428 -0.40304 -0.39423 -0.36377 -0.35927 -0.34526 -0.34023 -0.33325 -0.32979 -0.31419 -0.31111 -0.29583 -0.29005 -0.26689 -0.25490 -0.25407 -0.24954 -0.23537 -0.17652 -0.13543 -0.06536 -0.04712 0.05364 0.05565 0.07117 0.08307 0.08567 0.09381 0.09886 0.11398 0.12392 0.12989 0.13494 0.14179 0.14420 0.14609 0.15418 0.15627 0.15961 0.16591 0.16948 0.17363 0.18637 0.18884 0.20349 0.20611 0.20668 0.22160 0.22473 0.23862 0.24910 0.26121 0.27101 0.27729 0.28919 0.29343 0.29517 0.30427 0.30984 0.31662 0.31908 0.32229 0.32675 0.33781 0.34478 0.35200 0.36004 0.36976 0.37558 0.38030 0.39340 0.40641 0.41301 0.43204 0.43618 0.44957 0.45843 0.46555 0.47732 0.48255 0.53078 0.53994 0.54506 0.55805 0.56635 0.59874 0.61040 0.62999 0.66193 0.67678 0.67999 0.69917 0.71274 0.73591 0.75151 0.77956 0.79566 0.83030 0.84396 0.85305 0.88373 0.88761 0.90148 0.93201 0.93537 0.96603 0.97591 0.99282 1.01498 1.02258 1.02851 1.04123 1.06137 1.06926 1.07958 1.09947 1.13353 1.15925 1.18428 1.18712 1.19506 1.21074 1.28605 1.33192 1.34461 1.38826 1.44313 1.54066 1.54413 1.73985 22.28414 22.48902 22.51764 22.54906 22.56798 22.60231 22.61880 22.64713 22.65240 22.68730 22.75183 31.34527 31.50801 41.45135 41.55478 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 31 O O N N 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 H H -0.212090 -0.212559 -0.279629 0.027128 -0.365818 -0.572486 -0.329332 0.510638 -0.376026 -0.381963 -0.378763 -0.677820 -0.356225 -0.356472 0.366036 0.221955 0.199828 0.237466 0.205640 0.175159 0.206634 0.240158 0.220748 0.185734 0.249024 0.244652 0.208554 0.210341 0.220812 0.284490 0.284187 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 O O N N C C C C C C C C C C C -0.212090 -0.212559 -0.039471 0.027128 0.055965 -0.129379 0.052461 0.510638 0.030456 -0.132939 -0.134111 -0.038114 -0.071735 -0.072285 0.366036 0.00000 -2.44515719e+00 4.78013788e-01 3.97237241e-01 2.24084357e+02 -5.00361188e+00 1.33721245e+02 -2.02977671e+01 -6.80388304e+00 9.44047869e+01 -16.7421 -5.3726 -4.3693 -0.0005 -0.0005 0.0003 9.0135 32.0387 45.5000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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