Gaussian 09 GINC-KIMIK2067 CBGUSER 000297451 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.5834999999999 0 1 AuxInfo=1/0/N:7,14,11,12,8,9,15,13,5,6,10,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,15.1/rA:30ClO1NNCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s2s3s4;s8;s9;s4;s11s12;s1s13;s5;s7;s7;s7;s3;s8;s9;s4;s13;s13;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27671.inp" -scrdir="/scratch/" chk=000297451.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297451 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 35 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 34.9688527 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 3 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 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 15 15 15 10 5 10 20 10 13 23 6 7 16 8 9 17 18 19 11 21 12 22 14 26 14 27 15 24 25 28 29 30 1.7934 1.2236 1.4941 1.4072 1.0167 1.4288 1.4828 1.0236 1.5193 1.5318 1.1297 1.4025 1.4022 1.097 1.0944 1.099 1.3976 1.0897 1.3978 1.0882 1.3985 1.089 1.3984 1.0887 1.5269 1.1151 1.121 1.0883 1.1088 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 10 13 3 3 3 6 6 7 5 5 8 5 5 5 17 17 18 6 6 11 6 6 12 2 2 3 8 8 14 9 9 14 4 4 4 15 15 24 11 11 12 1 1 1 13 13 29 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 10 20 20 13 23 23 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 11 21 21 12 22 22 3 4 4 14 26 26 14 27 27 15 24 25 24 25 25 12 28 28 13 29 30 29 30 30 118.5192 115.8975 120.4895 116.0689 117.9749 113.3683 107.3115 111.6132 107.0654 112.2996 110.1903 108.2391 119.112 121.2958 119.5908 110.8322 112.9933 110.6951 107.3471 107.305 107.4176 120.1248 120.1319 119.7429 120.1216 120.2183 119.6585 122.7699 122.047 115.1779 120.1652 119.8378 119.9969 120.1738 119.8668 119.9594 113.2732 107.3552 108.7648 110.9549 109.1282 107.16 119.8229 120.0816 120.0955 109.1561 107.7332 107.7674 111.9941 111.8239 108.1972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 20 20 20 5 5 20 20 13 13 23 23 10 10 10 23 23 23 3 3 7 7 16 16 3 3 3 6 6 6 16 16 16 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 8 8 26 26 9 9 27 27 4 4 4 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 7 16 6 7 16 2 4 2 4 2 3 2 3 15 24 25 15 24 25 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 11 21 11 21 12 22 12 22 14 26 14 26 14 27 14 27 12 28 12 28 11 28 11 28 1 29 30 1 29 30 1 29 30 -153.1828 83.3816 -34.8985 51.8941 -71.5415 170.1784 11.5933 -167.5904 165.3329 -13.8509 13.3204 -167.4894 152.7697 -28.04 79.8759 -157.2838 -41.6484 -61.4082 61.4321 177.0676 105.5312 -74.0326 -131.4557 48.9805 -10.7088 169.7275 175.6542 55.1226 -65.4014 55.0949 -65.4367 174.0393 -66.7703 172.6981 52.1741 -179.9576 -0.2114 -0.3862 179.36 179.8601 -0.5945 0.2984 179.8438 0.2359 -179.9008 -179.5113 0.352 -0.0599 179.8927 -179.6078 0.3448 0.0044 179.9629 -179.8586 0.0998 -0.0925 179.9491 179.955 -0.0035 63.8356 -55.3772 -177.0149 -56.9901 -176.2029 62.1593 -174.8442 65.9429 -55.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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= 38585 LenC2= 6866 LenP2D= 22349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00148 0.00164 0.00343 0.00378 0.00444 0.00848 0.01035 0.01471 0.01837 0.02017 0.02091 0.02095 0.02112 0.02114 0.02119 0.02137 0.02244 0.04076 0.04181 0.05259 0.05384 0.05566 0.05612 0.05716 0.05825 0.06045 0.06963 0.09863 0.13196 0.14591 0.15738 0.15822 0.15926 0.15993 0.15994 0.16003 0.16015 0.16020 0.16067 0.16146 0.16293 0.18297 0.19253 0.21410 0.21826 0.21966 0.22031 0.22677 0.22920 0.23149 0.24082 0.26059 0.27465 0.28365 0.29162 0.30589 0.30846 0.31815 0.32166 0.32720 0.32839 0.33093 0.33427 0.33848 0.34120 0.34506 0.34861 0.34940 0.34987 0.35140 0.35451 0.35812 0.41488 0.41804 0.42072 0.43977 0.44829 0.45004 0.45453 0.45852 0.45980 0.49473 0.78724 RFO step: Lambda=-1.93780993D-08. 1 2 0.00068205 0.00000038 0.00000016 0.00000010 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 A51 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 3.60105 2.40781 2.79956 2.63007 1.93022 2.64567 2.76082 1.93025 2.90421 2.91792 2.09326 2.68578 2.67665 2.08844 2.08975 2.08430 2.66496 2.07240 2.67494 2.06912 2.67567 2.07101 2.66826 2.07121 2.88953 2.09137 2.09242 2.07072 2.07749 2.07925 2.11928 2.05240 2.10785 2.10986 2.11501 2.05060 1.90778 1.93971 1.82120 2.01014 1.89876 1.87598 2.06988 2.14618 2.06707 1.93920 1.95159 1.90181 1.89318 1.88461 1.89171 2.11212 2.07643 2.09464 2.10689 2.09690 2.07939 2.14291 2.13504 2.00523 2.09565 2.09300 2.09454 2.10019 2.08902 2.09398 1.97658 1.93271 1.85605 1.91353 1.89311 1.88872 2.08446 2.09939 2.09934 1.91857 1.83524 1.83146 1.96351 1.96017 1.94575 -2.40971 1.63564 -0.38119 0.82300 -1.41482 2.85153 0.02641 -3.11968 3.07400 -0.07208 0.01920 -3.11792 3.02436 -0.11276 1.94150 -2.18401 -0.13596 -1.06854 1.08913 3.13718 0.95489 -2.19849 -3.13034 -0.00054 -1.02366 2.10614 -3.04748 1.11764 -0.97312 1.05426 -1.06380 3.12862 -1.06481 3.10031 1.00955 3.13226 -0.01007 0.00191 -3.14042 -3.13373 0.00519 -0.00391 3.13501 0.00136 -3.13714 -3.13949 0.00520 0.00266 -3.14070 -3.13629 0.00354 -0.00266 3.14113 3.13583 -0.00356 0.00068 3.14007 -3.13915 0.00024 1.09880 -0.93998 3.13083 -1.06935 -3.10813 0.96268 -3.12840 1.11600 -1.09637 0.00003 -0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00000 0.00003 -0.00007 0.00006 -0.00011 0.00002 -0.00006 -0.00009 -0.00001 -0.00004 0.00016 0.00011 0.00002 -0.00003 0.00009 0.00003 0.00012 0.00006 -0.00008 -0.00009 -0.00003 -0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00007 0.00005 0.00011 0.00011 0.00009 0.00015 0.00006 0.00004 0.00010 0.00010 -0.00003 0.00008 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00005 -0.00004 0.00005 0.00000 -0.00006 -0.00001 0.00000 0.00003 0.00005 -0.00004 -0.00004 0.00001 0.00005 -0.00007 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00011 -0.00012 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00004 0.00001 0.00002 -0.00050 -0.00046 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-0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00015 -0.00010 0.00009 -0.00011 -0.00006 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00003 0.00007 -0.00001 -0.00003 -0.00111 -0.00109 -0.00114 0.00009 0.00011 0.00005 0.00094 0.00097 -0.00031 -0.00028 0.00090 0.00087 -0.00017 -0.00021 -0.00116 -0.00127 -0.00123 -0.00012 -0.00023 -0.00018 0.00004 0.00011 0.00001 0.00008 -0.00007 0.00001 -0.00038 -0.00043 -0.00041 -0.00032 -0.00037 -0.00035 -0.00022 -0.00027 -0.00024 0.00007 0.00001 0.00000 -0.00006 -0.00006 -0.00012 0.00001 -0.00005 -0.00002 0.00003 0.00004 0.00009 -0.00001 0.00001 0.00005 0.00007 0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00002 -0.00003 0.00000 -0.00021 -0.00017 -0.00018 -0.00010 -0.00007 -0.00007 -0.00005 -0.00001 -0.00002 3.60113 2.40769 2.79964 2.63012 1.93023 2.64566 2.76080 1.93023 2.90422 2.91789 2.09328 2.68579 2.67663 2.08844 2.08976 2.08431 2.66496 2.07239 2.67496 2.06911 2.67568 2.07101 2.66825 2.07121 2.88954 2.09134 2.09245 2.07072 2.07748 2.07926 2.11924 2.05226 2.10794 2.10986 2.11492 2.05058 1.90772 1.93972 1.82134 2.01016 1.89869 1.87595 2.06993 2.14611 2.06708 1.93922 1.95165 1.90180 1.89317 1.88459 1.89166 2.11210 2.07645 2.09464 2.10689 2.09690 2.07939 2.14288 2.13510 2.00519 2.09566 2.09297 2.09455 2.10018 2.08900 2.09400 1.97673 1.93261 1.85614 1.91342 1.89305 1.88876 2.08445 2.09938 2.09936 1.91857 1.83518 1.83149 1.96359 1.96016 1.94572 -2.41082 1.63456 -0.38234 0.82310 -1.41471 2.85158 0.02735 -3.11871 3.07369 -0.07236 0.02010 -3.11705 3.02419 -0.11296 1.94035 -2.18528 -0.13718 -1.06865 1.08890 3.13700 0.95493 -2.19839 -3.13033 -0.00045 -1.02373 2.10615 -3.04787 1.11721 -0.97353 1.05394 -1.06417 3.12828 -1.06503 3.10005 1.00931 3.13233 -0.01006 0.00192 -3.14047 -3.13379 0.00507 -0.00390 3.13496 0.00134 -3.13711 -3.13945 0.00529 0.00265 -3.14068 -3.13624 0.00362 -0.00264 3.14113 3.13581 -0.00361 0.00067 3.14009 -3.13918 0.00024 1.09859 -0.94015 3.13066 -1.06945 -3.10820 0.96261 -3.12845 1.11599 -1.09638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000008 0.002370 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.889149e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 15 15 15 10 5 10 20 10 13 23 6 7 16 8 9 17 18 19 11 21 12 22 14 26 14 27 15 24 25 28 29 30 1.9056 1.2742 1.4815 1.3918 1.0214 1.4 1.461 1.0214 1.5368 1.5441 1.1077 1.4213 1.4164 1.1052 1.1059 1.103 1.4102 1.0967 1.4155 1.0949 1.4159 1.0959 1.412 1.096 1.5291 1.1067 1.1073 1.0958 1.0994 1.1003 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 5 5 10 10 10 13 3 3 3 6 6 7 5 5 8 5 5 5 17 17 18 6 6 11 6 6 12 2 2 3 8 8 14 9 9 14 4 4 4 15 15 24 11 11 12 1 1 1 13 13 29 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 10 20 20 13 23 23 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 11 21 21 12 22 22 3 4 4 14 26 26 14 27 27 15 24 25 24 25 25 12 28 28 13 29 30 29 30 30 121.4259 117.5941 120.7706 120.8864 121.1814 117.4907 109.3077 111.1373 104.3469 115.1726 108.791 107.4857 118.5954 122.9669 118.4344 111.108 111.8176 108.9656 108.4712 107.9803 108.3871 121.0154 118.9706 120.0139 120.7158 120.1437 119.1404 122.7797 122.3288 114.8909 120.0716 119.9198 120.0083 120.3318 119.6918 119.9763 113.2496 110.7362 106.3438 109.6375 108.4672 108.2158 119.4305 120.2862 120.2832 109.9258 105.1515 104.935 112.5011 112.3096 111.4835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 20 20 20 5 5 20 20 13 13 23 23 10 10 10 23 23 23 3 3 7 7 16 16 3 3 3 6 6 6 16 16 16 5 5 9 9 5 5 8 8 6 6 21 21 6 6 22 22 8 8 26 26 9 9 27 27 4 4 4 24 24 24 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 5 5 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 7 16 6 7 16 2 4 2 4 2 3 2 3 15 24 25 15 24 25 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 11 21 11 21 12 22 12 22 14 26 14 26 14 27 14 27 12 28 12 28 11 28 11 28 1 29 30 1 29 30 1 29 -138.0665 93.7155 -21.8408 47.1547 -81.0634 163.3804 1.5134 -178.7442 176.1275 -4.1301 1.1 -178.6437 173.2832 -6.4605 111.24 -125.1347 -7.7898 -61.2228 62.4024 179.7474 54.7111 -125.9644 -179.3554 -0.0309 -58.6514 120.673 -174.6079 64.036 -55.756 60.4049 -60.9512 179.2569 -61.009 177.6348 57.8429 179.4652 -0.5772 0.1097 -179.9326 -179.5495 0.2974 -0.224 179.6229 0.0779 -179.7447 -179.8794 0.298 0.1522 -179.9486 -179.6962 0.203 -0.1525 179.9736 179.67 -0.2039 0.0388 179.9128 -179.8601 0.0138 62.9564 -53.857 179.3835 -61.2694 -178.0829 55.1577 -179.2442 63.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.5834999999999 AuxInfo=1/0/N:7,14,11,12,8,9,15,13,5,6,10,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,15.1/rA:30ClO1NNCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s2s3s4;s8;s9;s4;s11s12;s1s13;s5;s7;s7;s7;s3;s8;s9;s4;s13;s13;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656325 0.000000 4.870731 2.311127 0.000000 3.160200 2.322534 2.394241 0.000000 6.222041 2.807087 1.494054 3.762322 0.000000 6.843006 4.161079 2.427225 4.803540 1.519313 0.000000 7.265922 3.443512 2.502894 4.399508 1.531780 2.533932 0.000000 7.178491 4.721033 3.387432 5.606362 2.519694 1.402537 3.681573 0.000000 7.455335 5.206249 3.126989 5.389760 2.547072 1.402159 3.036097 2.423915 0.000000 4.112238 1.223619 1.407167 1.428824 2.493972 3.699685 3.256446 4.457555 4.525355 0.000000 8.061472 6.079668 4.571758 6.760228 3.810011 2.426556 4.836737 1.397648 2.796416 5.725021 0.000000 8.307290 6.462797 4.382057 6.581223 3.828181 2.426311 4.366854 2.796224 1.397789 5.777362 2.419965 0.000000 2.710091 2.759070 3.726259 1.482769 4.963713 6.090234 5.575857 6.741295 6.804660 2.470263 7.932926 7.985979 0.000000 8.588244 6.836215 4.978999 7.188540 4.323425 2.804295 5.116517 2.423528 2.423652 6.289701 1.398476 1.398358 8.493210 0.000000 1.793355 3.355844 4.363204 2.513782 5.552121 6.490166 6.464266 6.853585 7.326943 3.216740 7.958182 8.367708 1.526889 8.653909 0.000000 6.257810 2.425977 2.121085 4.008813 1.129684 2.183862 2.169268 2.605522 3.466477 2.596516 3.999332 4.605970 4.955009 4.819785 5.369222 0.000000 8.245015 4.255638 3.454359 5.453806 2.178297 2.760408 1.097010 3.690079 3.231757 4.235280 4.726850 4.379935 6.586101 5.015114 7.405757 2.551952 0.000000 7.455890 4.110965 2.764400 4.530999 2.203084 2.871165 1.094356 4.201400 2.860780 3.651046 5.187869 4.179160 5.822939 5.181579 6.832182 3.107968 1.765486 0.000000 7.171761 3.010779 2.810821 4.171543 2.178066 3.484385 1.098998 4.530312 4.094989 3.074784 5.780566 5.447124 5.150624 6.166066 6.156213 2.454598 1.768747 1.767888 0.000000 4.955632 3.202243 1.016734 2.577826 2.143101 2.648815 2.881227 3.759283 2.874392 2.113221 4.739532 4.073877 4.044359 4.870389 4.758400 3.016732 3.848972 2.748817 3.321592 0.000000 6.993157 4.354463 3.565606 5.571736 2.716146 2.165404 3.962247 1.089695 3.413620 4.342705 2.156852 3.885885 6.522438 3.408774 6.496582 2.330885 3.968920 4.692590 4.611450 4.173396 0.000000 7.502564 5.252621 3.120240 5.186285 2.762361 2.164719 2.820928 3.412847 1.088170 4.472776 3.884554 2.154815 6.647475 3.406850 7.368784 3.840148 3.171002 2.267784 3.816141 2.648464 4.317164 0.000000 2.799663 3.178780 2.587450 1.023557 4.074698 4.839531 4.832236 5.631105 5.246146 2.112169 6.637974 6.314212 2.109557 6.940758 2.792696 4.479228 5.889737 4.817369 4.800497 2.436184 5.723344 5.040669 0.000000 2.890166 3.766464 4.492250 2.104366 5.804535 6.904920 6.279891 7.656010 7.467384 3.357038 8.806114 8.642051 1.115063 9.253355 2.189190 5.921981 7.330952 6.372817 5.829858 4.612275 7.522802 7.186688 2.448192 0.000000 3.705309 2.437542 4.003251 2.127136 5.001338 6.299426 5.433328 6.947460 7.121851 2.616337 8.232770 8.379664 1.121021 8.876643 2.170219 4.836886 6.376303 5.798869 4.819192 4.496813 6.631130 6.960066 3.010179 1.799351 0.000000 8.535217 6.709263 5.426944 7.509667 4.676196 3.412238 5.756896 2.157295 3.885418 6.463647 1.089004 3.407430 8.579678 2.159738 8.443395 4.665422 5.586398 6.199724 6.642432 5.675704 2.480091 4.973557 7.396904 9.499142 8.867113 0.000000 8.946122 7.319447 5.141449 7.221990 4.702662 3.411910 5.044102 3.884956 2.157507 6.546660 3.406944 1.088733 8.667746 2.159008 9.121894 5.573016 5.057629 4.649528 6.120264 4.666747 4.974614 2.478427 6.874932 9.228049 9.109498 4.307206 0.000000 9.405407 7.898788 6.030347 8.186541 5.411728 3.892617 6.170923 3.409672 3.409879 7.337751 2.160076 2.160118 9.485829 1.088323 9.584123 5.884790 6.015497 6.188982 7.231700 5.868962 4.306484 4.304536 7.875713 10.227378 9.910494 2.488431 2.487790 0.000000 2.378439 2.919079 4.035578 2.777039 5.037583 5.912947 6.094846 6.099482 6.893114 2.976271 7.208008 7.888997 2.197506 8.031297 1.108829 4.692688 6.944136 6.602562 5.855221 4.599808 5.626957 7.081509 3.120078 3.123766 2.573867 7.608391 8.729373 8.956126 0.000000 2.376720 4.097551 5.396369 3.474322 6.519759 7.516964 7.367632 7.832751 8.398931 4.166891 8.953901 9.451476 2.192973 9.705600 1.105674 6.241258 8.286051 7.775260 6.956610 5.828188 7.393469 8.437122 3.815792 2.569006 2.502832 9.387186 10.219569 10.633758 1.793809 0.000000 0.9148026 0.2186773 0.1951309 -9.95159 -9.94356 -9.94315 -9.91347 -9.90739 -9.90622 -9.90564 -9.90523 -9.90341 -9.88304 -9.17418 -6.99941 -6.98636 -6.98583 -0.97523 -0.85118 -0.83455 -0.79023 -0.78374 -0.71195 -0.68277 -0.66643 -0.65400 -0.58846 -0.56582 -0.55377 -0.53036 -0.52304 -0.50976 -0.47105 -0.44172 -0.42556 -0.41708 -0.40612 -0.40489 -0.40064 -0.38713 -0.38192 -0.37303 -0.36214 -0.35217 -0.34684 -0.33772 -0.32751 -0.32602 -0.31821 -0.29886 -0.29616 -0.26285 -0.25678 -0.23260 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 0.74381 1.22407 0.97350 1.01258 1.07867 0.92283 1.80298 1.78585 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0.81372 0.93242 0.88010 0.09291 0.17894 0.14394 1.17439 0.81414 0.75564 0.52020 0.86447 0.83973 0.91729 0.18748 0.20092 -0.03085 1.17438 0.81414 0.73497 0.75086 0.97977 0.73465 0.91498 0.30062 0.05390 0.13810 0.50193 0.24723 0.51182 0.25558 0.51597 0.28082 0.51094 0.23982 0.49919 0.20318 0.51878 0.23711 0.52098 0.24591 0.49554 0.21909 0.50835 0.24643 0.49971 0.24305 0.51931 0.24929 0.51970 0.25112 0.51924 0.24680 0.50519 0.20121 0.50863 0.22582 0.8528 0.5622 -1.6613 1.9502 -90.0581 -103.3520 -89.8206 6.4743 -0.0431 0.3851 4.3522 -8.9418 4.5896 6.4743 -0.0431 0.3851 80.4335 -37.6251 -7.7192 66.9378 -18.5952 8.9124 43.5916 -1.7127 -11.3876 4.2242 -5481.3743 -1159.2209 -536.5251 326.0406 227.9286 24.5411 -72.9184 276.7557 -74.0011 -1170.5341 -968.5536 -296.7376 -58.4822 129.5269 10.2730 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 0 211.5834999999999 AuxInfo=1/0/N:7,14,11,12,8,9,15,13,5,6,10,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,15.1/rA:30ClO1NNCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s2s3s4;s8;s9;s4;s11s12;s1s13;s5;s7;s7;s7;s3;s8;s9;s4;s13;s13;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226993 0.000000 5.233607 2.341094 0.000000 3.227344 2.343393 2.353153 0.000000 6.651408 2.860719 1.481465 3.742006 0.000000 7.207948 4.148341 2.462155 4.721671 1.536840 0.000000 7.633314 3.595256 2.495749 4.528287 1.544098 2.600930 0.000000 6.790448 4.429141 2.970451 4.811414 2.544150 1.421256 3.905986 0.000000 8.418055 5.417759 3.625482 5.941657 2.595607 1.416423 2.971735 2.437889 0.000000 4.498029 1.274161 1.391771 1.400026 2.506362 3.667376 3.368332 3.935578 4.925609 0.000000 7.674982 5.821201 4.303288 6.061284 3.854555 2.464601 5.065419 1.410238 2.822583 5.301114 0.000000 9.149378 6.608646 4.781151 6.995439 3.890559 2.461328 4.386766 2.816369 1.415516 6.075722 2.441966 0.000000 2.820537 2.837006 3.716881 1.460963 4.991228 6.046325 5.718080 6.039354 7.318318 2.488861 7.281649 8.376712 0.000000 8.821945 6.784621 5.060917 7.052774 4.388086 2.852060 5.264720 2.448394 2.452772 6.238282 1.415903 1.411985 8.366892 0.000000 1.905596 3.841853 4.631629 2.497220 5.907249 6.714916 6.879497 6.385347 8.049056 3.519477 7.471563 8.939061 1.529075 8.690758 0.000000 6.795997 2.375790 2.057916 3.895891 1.107706 2.164628 2.153856 2.814297 3.298848 2.520802 4.150350 4.496030 4.923827 4.842643 5.777090 0.000000 8.645061 4.308737 3.455591 5.538803 2.198794 2.884304 1.105155 4.222406 2.926465 4.292586 5.239856 4.266032 6.678435 5.263088 7.808417 2.509702 0.000000 7.763993 4.360641 2.813871 4.794542 2.208250 2.899587 1.105850 4.243368 2.942987 3.861756 5.264991 4.286495 6.077900 5.287470 7.255479 3.093912 1.794069 0.000000 7.462869 3.169907 2.704288 4.253132 2.169741 3.529648 1.102964 4.705749 4.061803 3.140600 5.968323 5.477114 5.258832 6.295420 6.556171 2.455227 1.786183 1.791344 0.000000 5.045451 3.252023 1.021428 2.535294 2.154044 2.683751 2.965765 3.130684 3.641511 2.105926 4.282529 4.670097 3.995015 4.940647 4.825569 2.966763 3.965201 2.902445 3.297431 0.000000 5.978890 3.811057 2.763153 4.169184 2.716163 2.175439 4.239819 1.096665 3.429638 3.379452 2.176845 3.913032 5.255899 3.442391 5.459964 2.722647 4.685871 4.704573 4.832496 3.066268 0.000000 8.948286 5.663764 3.935222 6.265546 2.823401 2.182370 2.585694 3.436671 1.094930 5.219824 3.917393 2.170714 7.637275 3.437404 8.534512 3.580101 2.364087 2.375078 3.674225 3.963625 4.342254 0.000000 2.894952 3.256558 2.547265 1.021442 4.027746 4.775055 4.822789 4.806189 5.897755 2.117599 5.928505 6.845721 2.134350 6.864858 2.828547 4.405691 5.878339 4.880516 4.701621 2.306751 4.256771 6.256453 0.000000 3.000911 3.644584 4.375118 2.122300 5.683793 6.802911 6.196241 6.919069 7.990736 3.249421 8.161184 9.091138 1.106706 9.172518 2.168013 5.722594 7.199007 6.433278 5.636639 4.521832 6.212784 8.208236 2.534915 0.000000 3.804257 2.311929 3.878988 2.066608 4.921616 6.109980 5.581743 6.169961 7.407644 2.499821 7.479627 8.533574 1.107264 8.571263 2.153304 4.637195 6.438890 6.112115 5.006257 4.404065 5.367158 7.682660 2.985168 1.793587 0.000000 7.649371 6.314158 4.986543 6.445258 4.719148 3.454231 6.037597 2.175228 3.918492 5.816705 1.095932 3.436724 7.552504 2.181278 7.521221 4.891967 6.248966 6.276682 6.876948 4.958660 2.505444 5.013308 6.288784 8.479392 7.782758 0.000000 10.130237 7.568227 5.707687 7.951361 4.770906 3.449758 5.003107 3.912393 2.177607 7.035780 3.437238 1.096040 9.355728 2.177495 9.969953 5.408339 4.751453 4.770084 6.105696 5.544796 5.009051 2.491605 7.769980 10.020993 9.517662 4.345539 0.000000 9.597283 7.838109 6.119894 8.038684 5.483789 3.947838 6.331652 3.442510 3.446657 7.282281 2.184131 2.180568 9.337632 1.095778 9.568908 5.915085 6.282274 6.307911 7.375337 5.945573 4.349285 4.341174 7.797793 10.149636 9.575237 2.516633 2.512186 0.000000 2.436186 3.679264 4.474090 2.758330 5.616334 6.272080 6.768066 5.763635 7.649711 3.451365 6.783842 8.448916 2.198477 8.076680 1.099358 5.382802 7.618407 7.233027 6.563969 4.753432 4.758229 8.240841 3.125670 3.102358 2.547534 6.737415 9.513660 8.917484 0.000000 2.433655 4.560353 5.638201 3.455208 6.871852 7.744826 7.782136 7.416952 9.092309 4.436118 8.504672 10.003545 2.196827 9.747642 1.100292 6.658407 8.689963 8.196250 7.363170 5.878733 6.460708 9.554804 3.839109 2.507306 2.537895 8.516153 11.039279 10.621612 1.818030 0.000000 0.8852602 0.2121493 0.1828137 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= 183 183 183 183 183 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 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 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= 38585 LenC2= 6820 LenP2D= 22167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.80D-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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1071.78378525345 -1071.76382835786 0.019956895588 -1071.98158588136 -0.217757523501 -1071.93253534022 0.049050541145 -1072.06717930332 -0.134643963104 -1072.08270077370 -0.015521470376 -1072.08303048392 -0.000329710223 -1072.08317414536 -0.000143661438 -1072.08318579991 -0.000011654548 -1072.08327064166 -0.000084841747 -1072.08327038765 0.000000254010 -1072.08327091823 -0.000000530580 -1072.08327096482 -0.000000046590 -1072.08327097849 -0.000000013673 -1072.08327097903 -0.000000000540 -1072.08327097912 -0.000000000087 -1072.08327097911 0.000000000004 -1072.08327098 17 1.068212007735e+03 -4.603533189907e+03 1.420991379472e+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= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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. 3.35527735e-01 2.21178068e-01 -6.53588520e-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 17 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 -0.003280038 0.037230580 -0.010281625 -0.004296858 -0.042960305 0.046951577 -0.007085111 -0.012720749 0.007505514 0.002354739 -0.002479803 0.012382425 -0.005062524 0.004275144 0.008481890 -0.006998034 -0.009511515 0.007969740 -0.002365051 -0.009741142 0.001260976 -0.000525637 -0.000168602 0.004655881 -0.001800635 -0.001279268 -0.004637360 0.003409829 0.043454064 -0.050008916 0.003831885 0.004212522 0.009248716 0.002795981 0.003060614 -0.009625300 -0.001351207 -0.014980529 -0.009770706 0.007956444 0.006990023 -0.000217430 0.001435836 -0.028978853 0.019442923 0.000009160 0.006737725 -0.014860089 0.004992938 -0.001559755 0.001998119 0.000247907 0.003429304 -0.006684901 -0.003776191 -0.001191954 0.000955894 -0.001567258 0.004042720 -0.003613801 -0.002304533 -0.002129707 0.003208464 -0.001343333 -0.002545778 -0.005214515 0.002155958 0.000588590 -0.003404557 0.002667461 0.000865648 0.005885730 0.003251911 0.010158978 -0.003265526 0.002034217 0.001866499 0.003886067 0.001981729 0.001558883 -0.004308875 0.003926718 0.003250858 -0.000225681 -0.002490158 -0.001419731 -0.005009729 0.001193856 -0.000054463 -0.002704903 0.050008916 0.012253568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.09689663690 -1072.09698081087 -0.000084173977 -1072.09698028802 0.000000522854 -1072.09716559504 -0.000185307016 -1072.09716483263 0.000000762409 -1072.09716593741 -0.000001104788 -1072.09716594644 -0.000000009028 -1072.09716595946 -0.000000013020 -1072.09716596060 -0.000000001135 -1072.09716596062 -0.000000000023 -1072.09716596063 -0.000000000010 -1072.09716596 11 1.067695842728e+03 -4.571547164371e+03 1.405300834134e+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= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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 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 -100.691789 -18.723356 -14.022900 -14.019830 -10.022632 -9.962918 -9.947628 -9.945420 -9.917963 -9.909208 -9.908849 -9.908422 -9.907646 -9.905928 -9.887669 -9.170470 -6.995903 -6.982965 -6.982456 -0.952642 -0.852022 -0.837611 -0.778274 -0.768407 -0.710849 -0.677040 -0.674325 -0.654737 -0.594975 -0.568281 -0.545308 -0.541278 -0.529307 -0.514621 -0.470638 -0.451960 -0.426906 -0.412356 -0.405857 -0.405176 -0.399773 -0.387935 -0.379387 -0.373495 -0.359233 -0.349013 -0.340829 -0.333563 -0.329284 -0.328306 -0.315391 -0.299543 -0.296338 -0.262972 -0.258089 -0.231308 -0.229151 -0.216338 -0.210275 -0.202232 -0.043317 -0.039609 -0.035476 0.011074 0.044994 0.084051 0.089644 0.091942 0.098784 0.102687 0.104661 0.114323 0.127010 0.130071 0.137712 0.146797 0.152176 0.154229 0.164008 0.167034 0.174076 0.180034 0.190413 0.193258 0.203268 0.212628 0.223296 0.233516 0.243157 0.250376 0.262731 0.268448 0.276476 0.278549 0.286216 0.294242 0.307658 0.318839 0.328521 0.332400 0.338576 0.344525 0.358563 0.366125 0.369158 0.376119 0.383675 0.391630 0.397608 0.399647 0.412270 0.419200 0.420699 0.448201 0.450529 0.460806 0.475471 0.486727 0.491365 0.509874 0.516962 0.543718 0.570588 0.585282 0.605315 0.618360 0.625424 0.630323 0.656339 0.667755 0.687596 0.698051 0.711836 0.734665 0.745845 0.779450 0.794804 0.810022 0.828809 0.830337 0.855344 0.894768 0.905630 0.922617 0.941560 0.942800 0.962233 0.996231 0.999098 1.035196 1.046518 1.061321 1.088568 1.092759 1.101114 1.105107 1.113510 1.128996 1.145350 1.165871 1.199169 1.220823 1.284426 1.316507 1.378738 1.421961 1.480001 1.519839 1.682916 5.897720 5.908415 5.920761 8.635986 22.313301 22.386075 22.476622 22.541964 22.554145 22.592928 22.603811 22.633019 22.680788 22.688874 22.775950 31.473594 31.508606 41.555641 217.506542 137.017170 29.118279 22.046353 22.045781 15.960442 15.958033 15.958479 15.959138 15.955260 15.955748 15.955677 15.956318 15.954721 15.954670 15.956179 21.398270 20.480159 20.496876 20.497679 2.310820 2.213065 1.846487 1.571616 2.403098 1.638781 1.647954 1.934934 1.605404 1.610998 1.595373 1.456783 1.665505 1.407354 1.458437 1.072494 1.202619 1.270776 1.335860 1.421795 1.301028 1.328837 1.212275 1.291161 1.209996 1.499120 2.070672 1.455313 1.200747 1.073235 1.693100 1.222310 1.422441 1.362971 2.318229 2.307780 1.327407 1.139973 2.135826 2.109418 1.870696 1.419905 1.421769 2.392504 2.278509 1.348416 1.632147 1.321264 1.204541 1.260890 1.165847 1.324380 1.226619 1.476075 1.210319 1.232013 1.196961 1.224250 1.267286 1.336410 1.325125 1.214895 1.318258 1.344710 1.236359 1.719258 0.967506 1.886729 1.115412 1.343371 1.221269 1.275053 1.435191 1.352748 1.354256 1.513472 1.454724 1.513765 1.730750 1.527136 1.394082 1.906814 1.993876 1.934228 1.859380 1.890835 2.073015 2.220962 2.276293 1.730741 1.905820 1.821703 1.886763 2.128482 2.086843 1.817039 1.773491 2.144968 1.967624 2.088687 2.610668 2.567174 2.312986 2.504502 2.220422 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-0.00162 0.00000 -0.00283 -0.00456 -0.00513 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 0.74383 1.22405 0.97382 1.01274 1.07852 0.93193 1.80210 1.78810 1.79727 0.22798 0.22899 0.22827 0.90836 0.73093 0.84774 0.97698 0.70538 0.88102 1.13250 0.85925 0.96913 0.85658 1.27406 1.04864 1.06410 0.45943 0.31146 0.34486 1.15913 0.83120 0.81903 0.70723 0.95548 1.07409 1.08875 0.14695 0.31035 0.32376 1.15909 0.83128 0.81651 0.70161 0.95104 1.05413 1.12161 0.11991 0.27384 0.37233 1.17434 0.81406 0.72965 0.60592 0.77553 0.87082 0.95089 0.01293 0.04996 0.16387 1.17442 0.81394 0.75385 0.42718 0.87545 0.85049 0.85037 -0.08739 -0.01637 -0.05248 1.17424 0.81428 0.72501 0.70091 0.93046 0.89367 0.88706 0.24365 0.18587 0.16615 1.17439 0.81403 0.75194 0.55514 0.89707 0.86298 0.85196 0.19176 0.08701 0.18407 1.17438 0.81403 0.75020 0.56949 0.87766 0.87806 0.85902 0.09077 0.17288 0.22854 1.17449 0.81447 0.79294 0.11480 0.85087 0.82784 0.81473 0.08669 0.09682 0.11543 1.17442 0.81414 0.75515 0.52301 0.87427 0.87274 0.85707 0.02726 0.16200 0.17320 1.17442 0.81412 0.75475 0.52626 0.89005 0.85932 0.85420 0.16174 0.05770 0.14165 1.17428 0.81432 0.73194 0.60565 0.83028 0.92044 0.89838 0.07666 0.11819 0.16116 1.17442 0.81417 0.75553 0.53275 0.88618 0.87140 0.84444 0.12332 0.15028 0.08770 1.17451 0.81409 0.73945 0.75709 0.96696 0.73538 0.86941 0.26273 0.08880 0.14136 0.50613 0.22928 0.50980 0.27125 0.51038 0.28826 0.50916 0.24108 0.49597 0.21473 0.51475 0.23690 0.51784 0.23643 0.49310 0.21129 0.51164 0.24829 0.50004 0.23163 0.51611 0.25719 0.51619 0.25906 0.51585 0.25459 0.50894 0.21231 0.50963 0.22486 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 Cl 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 -0.088003 -0.320006 -0.415985 -0.401364 -0.147973 0.410537 -0.721310 -0.370356 -0.415018 0.310917 -0.233272 -0.234212 -0.331298 -0.240192 -0.549757 0.264591 0.218940 0.201356 0.249761 0.289302 0.248350 0.245729 0.295602 0.240072 0.268326 0.226697 0.224744 0.229558 0.278754 0.265512 0.00000 2.11722505e-01 3.90202917e-01 -6.26065291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5381 0.9918 -1.5913 1.9508 -90.7214 -103.9960 -92.3331 6.1998 -4.3194 4.6567 4.9621 -8.3125 3.3504 6.1998 -4.3194 4.6567 120.5963 -22.9457 -4.0866 77.3458 -39.4045 -0.3082 26.7557 -4.0888 -9.5766 11.2188 -5716.0778 -1301.3023 -559.8543 419.7167 246.9744 102.1731 -122.6169 412.2273 -134.0979 -1248.8595 -993.6882 -316.2467 -67.6727 199.9547 9.9570 0 -1072.097166 6.467E-9 1.66E-5 3.6891898,-6.1801561,2.4909663,4.6094367,-3.2113555,3.4621387 C01 [X(C11H15Cl1N2O1)] 0.2117225 0.3902029 -0.6260653 @ -0.000004744 0.000019054 -0.000013044 0.000006309 0.000051100 -0.000059960 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-0.000003357 -0.000005088 -0.000009618 -0.000005712 211.5834999999999 AuxInfo=1/0/N:7,14,11,12,8,9,15,13,5,6,10,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,15.1/rA:30ClO1NNCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s2s3s4;s8;s9;s4;s11s12;s1s13;s5;s7;s7;s7;s3;s8;s9;s4;s13;s13;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000297451 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.5834999999999 0 1 AuxInfo=1/0/N:7,14,11,12,8,9,15,13,5,6,10,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,15.1/rA:30ClO1NNCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s2s3s4;s8;s9;s4;s11s12;s1s13;s5;s7;s7;s7;s3;s8;s9;s4;s13;s13;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29023.inp" -scrdir="/scratch/" chk=000297451-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297451 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 35 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 34.9688527 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 3 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 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| 0.000157 0.000050 0.088347 0.027447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.823360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.4533361298 188 432 188 60 60 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 0 211.5834999999999 AuxInfo=1/0/N:7,14,11,12,8,9,15,13,5,6,10,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,15.1/rA:30ClO1NNCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s2s3s4;s8;s9;s4;s11s12;s1s13;s5;s7;s7;s7;s3;s8;s9;s4;s13;s13;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226993 0.000000 5.233607 2.341094 0.000000 3.227344 2.343393 2.353154 0.000000 6.651408 2.860720 1.481465 3.742007 0.000000 7.207948 4.148341 2.462155 4.721672 1.536840 0.000000 7.633314 3.595255 2.495748 4.528287 1.544097 2.600931 0.000000 6.790447 4.429140 2.970451 4.811414 2.544150 1.421256 3.905986 0.000000 8.418055 5.417759 3.625482 5.941657 2.595607 1.416422 2.971735 2.437889 0.000000 4.498029 1.274161 1.391771 1.400026 2.506363 3.667376 3.368332 3.935578 4.925609 0.000000 7.674982 5.821200 4.303287 6.061284 3.854555 2.464600 5.065419 1.410238 2.822583 5.301113 0.000000 9.149377 6.608646 4.781150 6.995439 3.890558 2.461327 4.386766 2.816369 1.415516 6.075722 2.441966 0.000000 2.820536 2.837007 3.716882 1.460963 4.991229 6.046325 5.718080 6.039354 7.318319 2.488861 7.281649 8.376712 0.000000 8.821944 6.784621 5.060917 7.052774 4.388086 2.852060 5.264720 2.448394 2.452772 6.238282 1.415903 1.411985 8.366893 0.000000 1.905596 3.841852 4.631629 2.497220 5.907249 6.714916 6.879497 6.385346 8.049056 3.519477 7.471562 8.939060 1.529075 8.690757 0.000000 6.795996 2.375790 2.057915 3.895891 1.107706 2.164628 2.153856 2.814297 3.298848 2.520802 4.150350 4.496030 4.923828 4.842643 5.777090 0.000000 8.645061 4.308738 3.455591 5.538803 2.198794 2.884305 1.105155 4.222407 2.926465 4.292586 5.239856 4.266032 6.678436 5.263089 7.808417 2.509702 0.000000 7.763992 4.360642 2.813871 4.794542 2.208249 2.899587 1.105850 4.243368 2.942988 3.861756 5.264990 4.286494 6.077900 5.287470 7.255478 3.093912 1.794070 0.000000 7.462869 3.169908 2.704289 4.253132 2.169741 3.529649 1.102964 4.705749 4.061804 3.140601 5.968323 5.477114 5.258833 6.295420 6.556172 2.455228 1.786183 1.791345 0.000000 5.045450 3.252023 1.021428 2.535295 2.154044 2.683751 2.965765 3.130684 3.641511 2.105926 4.282529 4.670096 3.995016 4.940647 4.825568 2.966764 3.965202 2.902445 3.297431 0.000000 5.978889 3.811057 2.763152 4.169184 2.716163 2.175439 4.239819 1.096665 3.429638 3.379452 2.176846 3.913032 5.255899 3.442391 5.459963 2.722647 4.685871 4.704573 4.832496 3.066268 0.000000 8.948286 5.663764 3.935222 6.265546 2.823401 2.182370 2.585695 3.436670 1.094929 5.219824 3.917392 2.170713 7.637276 3.437404 8.534511 3.580102 2.364088 2.375079 3.674225 3.963625 4.342253 0.000000 2.894952 3.256558 2.547265 1.021442 4.027746 4.775055 4.822788 4.806188 5.897754 2.117598 5.928504 6.845720 2.134351 6.864858 2.828547 4.405691 5.878339 4.880516 4.701622 2.306750 4.256770 6.256453 0.000000 3.000911 3.644585 4.375119 2.122300 5.683793 6.802911 6.196241 6.919069 7.990736 3.249421 8.161184 9.091138 1.106706 9.172518 2.168013 5.722594 7.199008 6.433279 5.636640 4.521832 6.212783 8.208236 2.534915 0.000000 3.804257 2.311928 3.878987 2.066607 4.921616 6.109980 5.581742 6.169960 7.407644 2.499821 7.479627 8.533573 1.107263 8.571263 2.153304 4.637194 6.438890 6.112115 5.006257 4.404064 5.367157 7.682659 2.985168 1.793587 0.000000 7.649371 6.314158 4.986543 6.445259 4.719149 3.454231 6.037597 2.175228 3.918492 5.816705 1.095933 3.436725 7.552505 2.181278 7.521221 4.891967 6.248967 6.276683 6.876949 4.958660 2.505445 5.013308 6.288784 8.479392 7.782758 0.000000 10.130237 7.568228 5.707687 7.951362 4.770907 3.449759 5.003107 3.912394 2.177607 7.035781 3.437239 1.096040 9.355729 2.177496 9.969953 5.408340 4.751453 4.770084 6.105696 5.544796 5.009052 2.491605 7.769980 10.020994 9.517662 4.345539 0.000000 9.597283 7.838109 6.119894 8.038685 5.483789 3.947838 6.331652 3.442510 3.446657 7.282281 2.184131 2.180568 9.337632 1.095778 9.568908 5.915085 6.282274 6.307911 7.375337 5.945573 4.349286 4.341174 7.797792 10.149636 9.575237 2.516633 2.512186 0.000000 2.436186 3.679264 4.474090 2.758330 5.616334 6.272080 6.768065 5.763635 7.649711 3.451365 6.783842 8.448916 2.198476 8.076680 1.099358 5.382802 7.618407 7.233026 6.563969 4.753432 4.758228 8.240841 3.125670 3.102357 2.547533 6.737416 9.513660 8.917484 0.000000 2.433655 4.560353 5.638201 3.455208 6.871852 7.744825 7.782135 7.416952 9.092309 4.436118 8.504671 10.003544 2.196826 9.747642 1.100292 6.658407 8.689963 8.196249 7.363170 5.878732 6.460707 9.554804 3.839109 2.507305 2.537895 8.516153 11.039279 10.621612 1.818030 0.000000 C11H15ClN2O 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 0 211.5834999999999 AuxInfo=1/0/N:7,14,11,12,8,9,15,13,5,6,10,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,15.1/rA:30ClO1NNCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s2s3s4;s8;s9;s4;s11s12;s1s13;s5;s7;s7;s7;s3;s8;s9;s4;s13;s13;s11;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8852602 0.2121494 0.1828137 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= 38585 LenC2= 6820 LenP2D= 22167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.80D-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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1071.80168468436 -1071.71508995502 0.086594729339 -1071.98163795438 -0.266547999358 -1071.95646361355 0.025174340823 -1072.05371378690 -0.097250173345 -1072.09612677916 -0.042412992258 -1072.09673232652 -0.000605547366 -1072.09693020454 -0.000197878016 -1072.09697024091 -0.000040036369 -1072.09713450537 -0.000164264464 -1072.09713361178 0.000000893587 -1072.09713495473 -0.000001342949 -1072.09713496221 -0.000000007481 -1072.09713500424 -0.000000042028 -1072.09713500479 -0.000000000545 -1072.09713500496 -0.000000000176 -1072.09713500495 0.000000000012 -1072.09713500 17 1.067695989341e+03 -4.571547428670e+03 1.405300968195e+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= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208734. 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= 8.26D-15 1.08D-09 XBig12= 2.41D+02 7.01D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 5.43D+01 1.99D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 2.21D-01 6.75D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 8.75D-05 7.37D-04. 58 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 1.33D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.08D-12 9.39D-08. 3 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 5.14D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.445 8.689 143.637 13.626 -0.631 103.520 274.406 14.919 257.817 36.491 8.978 198.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.900S 2018-04-18T14:54:01.000+02:00 -100.69179 -18.72335 -14.02290 -14.01982 -10.02262 -9.96291 -9.94762 -9.94542 -9.91796 -9.90920 -9.90885 -9.90842 -9.90765 -9.90593 -9.88767 -9.17047 -6.99590 -6.98296 -6.98245 -0.95264 -0.85202 -0.83761 -0.77827 -0.76841 -0.71085 -0.67704 -0.67432 -0.65474 -0.59498 -0.56828 -0.54531 -0.54127 -0.52931 -0.51462 -0.47063 -0.45195 -0.42690 -0.41236 -0.40586 -0.40518 -0.39977 -0.38793 -0.37939 -0.37350 -0.35923 -0.34901 -0.34083 -0.33357 -0.32929 -0.32830 -0.31539 -0.29954 -0.29634 -0.26297 -0.25808 -0.23131 -0.22915 -0.21633 -0.21027 -0.20223 -0.04332 -0.03960 -0.03547 0.01108 0.04500 0.08405 0.08965 0.09194 0.09877 0.10269 0.10466 0.11432 0.12701 0.13008 0.13771 0.14680 0.15218 0.15423 0.16400 0.16703 0.17406 0.18004 0.19042 0.19326 0.20327 0.21266 0.22331 0.23354 0.24317 0.25036 0.26273 0.26844 0.27647 0.27852 0.28624 0.29426 0.30767 0.31887 0.32854 0.33243 0.33857 0.34453 0.35858 0.36612 0.36917 0.37611 0.38369 0.39163 0.39763 0.39964 0.41229 0.41917 0.42070 0.44817 0.45052 0.46083 0.47548 0.48674 0.49140 0.50987 0.51696 0.54373 0.57060 0.58530 0.60530 0.61834 0.62541 0.63030 0.65636 0.66777 0.68760 0.69805 0.71183 0.73465 0.74581 0.77944 0.79479 0.81003 0.82881 0.83034 0.85535 0.89476 0.90563 0.92260 0.94157 0.94281 0.96224 0.99623 0.99910 1.03517 1.04651 1.06131 1.08857 1.09278 1.10111 1.10511 1.11352 1.12900 1.14535 1.16587 1.19918 1.22082 1.28443 1.31652 1.37874 1.42198 1.48001 1.51984 1.68294 5.89769 5.90840 5.92077 8.63599 22.31330 22.38608 22.47662 22.54196 22.55415 22.59293 22.60381 22.63302 22.68079 22.68887 22.77595 31.47360 31.50861 41.55565 217.50654 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 Cl 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 -0.088037 -0.320093 -0.415987 -0.401477 -0.147607 0.410237 -0.721573 -0.370333 -0.414742 0.311075 -0.233329 -0.234212 -0.331316 -0.240149 -0.549646 0.264520 0.218973 0.201383 0.249816 0.289295 0.248321 0.245697 0.295612 0.240084 0.268302 0.226702 0.224750 0.229529 0.278716 0.265489 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 Cl O N N C C C C C C C C C C C -0.088037 -0.320093 -0.126692 -0.105865 0.116913 0.410237 -0.051400 -0.122012 -0.169046 0.311075 -0.006627 -0.009462 0.177070 -0.010620 -0.005440 0.00000 -2.94590375e-01 -2.36300279e-01 -6.68208130e-01 1.81444553e+02 8.68871585e+00 1.43636958e+02 1.36257982e+01 -6.30672020e-01 1.03519936e+02 -6.2830 -1.4937 0.0022 0.0022 0.0024 5.8475 12.9345 20.0731 30.4385 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 10.7983 19.7221 30.2771 57.0647 65.5982 95.3941 127.3028 162.7835 210.6462 236.0718 269.1725 282.7190 306.0384 344.2404 373.3221 403.6613 426.0924 458.0181 482.4406 534.3919 556.5246 577.2272 598.0309 616.8664 689.5135 705.7351 709.1996 749.0825 783.9503 848.3099 855.6762 891.7988 923.8409 967.6550 979.7698 985.8017 990.8435 996.4092 1018.6829 1039.0029 1043.3933 1068.6654 1098.3333 1115.4088 1152.6790 1173.0529 1188.4053 1190.6719 1212.5270 1215.9669 1239.8672 1291.9984 1301.7385 1318.4976 1346.3494 1370.1077 1383.5687 1386.7992 1436.6007 1436.9089 1439.7112 1453.0927 1475.2620 1481.9116 1484.7609 1503.1722 1592.3580 1614.0631 1621.2495 2983.3242 2991.0116 3006.2496 3049.4081 3063.5555 3079.4309 3097.4707 3121.3334 3128.2397 3141.0814 3151.6524 3152.4102 3164.6886 3541.1984 3549.6717 4.9825 5.5572 3.8859 6.5002 6.6931 3.5745 3.5178 5.5228 3.1699 4.2043 5.3476 1.1003 1.9508 2.4776 1.5538 2.7964 3.1051 2.7518 3.2074 2.1237 1.7854 3.5111 3.9967 6.4114 4.4872 1.7954 9.5289 2.2226 2.2640 2.0015 1.2470 2.2195 1.3808 2.2213 1.3896 2.3919 5.6934 1.3160 2.3463 1.7109 1.8884 2.1716 2.1618 2.3467 1.5435 1.0510 2.1266 1.1278 1.7959 1.5472 1.4156 1.3965 1.3896 1.3032 1.2911 1.3119 5.9457 1.2492 2.1122 1.1860 1.1233 1.3710 1.0884 1.0872 2.1560 2.3625 6.0701 6.0424 5.1454 1.0372 1.0595 1.0820 1.0960 1.0627 1.0996 1.0994 1.0847 1.0875 1.0927 1.0952 1.1119 1.1011 1.0777 1.0770 0.0003 0.0013 0.0021 0.0125 0.0170 0.0192 0.0336 0.0862 0.0829 0.1380 0.2283 0.0518 0.1076 0.1730 0.1276 0.2685 0.3322 0.3401 0.4398 0.3573 0.3258 0.6893 0.8422 1.4374 1.2569 0.5269 2.8238 0.7348 0.8198 0.8486 0.5380 1.0400 0.6943 1.2255 0.7860 1.3695 3.2933 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