Gaussian 09 GINC-KIMIK2070 CBGUSER 000035566 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.34349999999984 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33SSSN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31290.inp" -scrdir="/scratch/" chk=000035566.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035566 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 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 7 10 8 11 9 12 7 8 7 9 8 9 13 19 20 14 21 22 15 23 24 16 25 17 26 18 27 28 29 30 31 32 33 1.7899 1.8129 1.7806 1.8155 1.7808 1.8153 1.3387 1.3427 1.3386 1.3428 1.3429 1.3427 1.4949 1.0954 1.0951 1.4949 1.0956 1.0953 1.4948 1.0956 1.0954 1.338 1.0876 1.3379 1.0876 1.3379 1.0877 1.0846 1.0843 1.0844 1.0844 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 7 7 8 1 1 4 2 2 4 3 3 5 1 1 1 13 13 19 2 2 2 14 14 21 3 3 3 15 15 23 10 10 16 11 11 17 12 12 18 13 13 28 14 14 30 15 15 32 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 8 9 9 4 5 5 4 6 6 5 6 6 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 25 17 26 26 18 27 27 28 29 29 30 31 31 32 33 33 101.5221 101.7831 101.7775 113.0153 113.0111 113.3664 116.3222 116.3364 127.3413 116.6914 116.6781 126.6302 116.6617 116.7023 126.6357 110.1688 109.1734 109.6414 111.4342 108.2966 108.0847 110.1718 109.3944 109.4541 110.8636 108.655 108.264 110.1743 109.3912 109.458 110.8732 108.651 108.255 123.8701 117.8378 118.2689 123.8704 117.8309 118.2756 123.8791 117.8244 118.2737 120.4227 121.5725 118.0048 120.4165 121.5898 117.9937 120.4189 121.5852 117.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 11 11 8 8 8 12 12 9 9 9 8 8 7 7 9 9 7 7 9 9 8 8 1 1 19 19 20 20 2 2 21 21 22 22 3 3 23 23 24 24 10 10 25 25 11 11 26 26 12 12 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 10 10 10 8 8 11 11 11 9 9 12 12 12 7 7 8 8 7 7 9 9 8 8 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 5 13 19 20 4 6 14 21 22 5 6 15 23 24 1 5 2 6 1 4 3 6 2 4 3 5 16 25 16 25 16 25 17 26 17 26 17 26 18 27 18 27 18 27 28 29 28 29 30 31 30 31 32 33 32 33 149.9943 -30.1013 179.9979 -57.3261 60.9069 -179.9961 0.2035 179.9971 -57.8912 60.5798 179.9987 -0.1841 179.9992 -57.8776 60.583 179.8946 0.0024 -179.7897 -0.0119 -179.8949 -0.0028 179.8092 0.0126 179.7978 0.0199 -179.8168 -0.0204 120.8713 -60.9162 -0.4663 177.7462 -119.2207 58.9919 120.8669 -60.9137 -0.3721 177.8473 -119.2312 58.9882 120.8608 -60.9132 -0.3822 177.8438 -119.2336 58.9925 179.1188 -0.9259 0.9135 -179.1312 179.1206 -0.923 0.9086 -179.135 179.1246 -0.9149 0.906 -179.1335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 198 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9222 LenP2D= 27446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.29D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00330 0.00414 0.00579 0.00820 0.00842 0.00904 0.01509 0.01680 0.01695 0.01737 0.01826 0.02449 0.02511 0.02704 0.02897 0.02913 0.02917 0.02922 0.02931 0.03018 0.04333 0.05035 0.05415 0.05590 0.06154 0.06358 0.06608 0.06901 0.06940 0.10525 0.11755 0.11774 0.13738 0.14093 0.14607 0.15677 0.15943 0.15995 0.16000 0.16001 0.16007 0.16014 0.16027 0.16078 0.18079 0.19910 0.21558 0.21929 0.22077 0.22356 0.22857 0.24853 0.24966 0.24983 0.25007 0.25020 0.25189 0.25446 0.25952 0.27230 0.27355 0.27792 0.28249 0.32925 0.33046 0.33487 0.33698 0.34171 0.34184 0.34192 0.34274 0.34477 0.34771 0.35112 0.35253 0.35349 0.35454 0.35457 0.35466 0.35476 0.35493 0.39045 0.41846 0.51875 0.53291 0.56043 0.56947 0.57413 0.57672 0.57692 0.59472 0.62235 RFO step: Lambda=-1.98428776D-07. 1 2 3 0.00233229 0.00000295 0.00000000 0.00000132 0.00000006 0.00000006 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 R32 R33 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 3.41521 3.63284 3.41433 3.62465 3.41766 3.62491 2.58409 2.57533 2.58009 2.57819 2.58900 2.57906 2.83685 2.08051 2.08707 2.83825 2.08240 2.08190 2.83807 2.08236 2.08213 2.56610 2.07623 2.56508 2.07610 2.56512 2.07596 2.06975 2.07337 2.06993 2.07330 2.06992 2.07331 1.77201 1.76339 1.76294 2.00227 2.00722 2.00132 2.00099 2.09870 2.18349 2.00252 2.09305 2.18761 2.00289 2.09589 2.18440 1.93288 1.84774 1.80891 1.96853 1.96749 1.92797 1.95485 1.81707 1.83216 1.96874 1.95586 1.92571 1.95568 1.81764 1.83014 1.96904 1.95558 1.92623 2.16673 2.02333 2.09304 2.16792 2.02000 2.09524 2.16750 2.02017 2.09547 2.12003 2.12339 2.03976 2.11969 2.12496 2.03853 2.11951 2.12511 2.03856 3.14029 0.00056 2.03562 -2.10839 -0.07863 -3.11803 0.02779 1.48601 -2.66476 -0.64041 -3.12748 0.01626 1.48996 -2.65962 -0.63529 -3.13178 0.00785 3.13781 -0.00828 3.13872 -0.00081 3.13684 -0.00702 3.13848 0.00159 -3.13732 0.00666 2.00621 -1.14985 -0.06098 3.06614 -2.25932 0.86781 2.00860 -1.14172 -0.03470 3.09817 -2.22070 0.91217 2.00158 -1.15069 -0.04321 3.08770 -2.22992 0.90100 3.11381 -0.02209 -0.01276 3.13452 3.12519 -0.01509 -0.00732 3.13558 3.12333 -0.01551 -0.00715 3.13720 0.00002 0.00003 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00001 -0.00014 0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00008 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00008 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00007 0.00000 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00012 0.00003 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00002 0.00002 0.00022 -0.00018 0.00009 -0.00001 -0.00024 0.00013 -0.00003 0.00002 0.00004 -0.00004 0.00009 -0.00008 -0.00009 0.00014 -0.00006 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00005 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00139 0.00110 -0.00274 -0.00273 -0.00263 -0.00028 0.00051 -0.00100 -0.00105 -0.00111 -0.00015 0.00030 0.00238 0.00237 0.00241 0.00005 0.00037 0.00042 -0.00041 0.00018 -0.00015 0.00041 -0.00008 -0.00065 0.00022 -0.00046 0.00005 0.00033 0.00019 0.00041 0.00027 0.00044 0.00030 0.00037 0.00036 0.00039 0.00038 0.00046 0.00044 0.00079 0.00073 0.00070 0.00064 0.00068 0.00062 -0.00004 -0.00008 0.00011 0.00007 0.00003 0.00004 0.00005 0.00005 -0.00011 -0.00007 -0.00005 0.00000 0.00009 0.00005 0.00001 -0.00009 -0.00024 -0.00007 0.00000 0.00008 0.00005 -0.00001 -0.00007 0.00004 0.00003 0.00002 0.00002 0.00002 0.00003 0.00009 0.00005 0.00001 0.00004 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00026 0.00003 -0.00058 0.00003 -0.00002 -0.00007 -0.00006 0.00011 -0.00005 -0.00004 0.00001 0.00003 0.00015 -0.00023 0.00008 -0.00028 0.00022 -0.00007 -0.00001 0.00030 -0.00017 -0.00007 0.00015 -0.00018 0.00000 0.00012 -0.00003 0.00026 -0.00053 0.00027 0.00001 0.00004 -0.00007 0.00004 -0.00005 0.00000 0.00010 -0.00003 -0.00007 0.00009 -0.00011 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00025 0.00115 0.00112 0.00098 0.00012 0.00046 0.00197 0.00203 0.00198 -0.00064 -0.00008 -0.00125 -0.00143 -0.00162 -0.00013 0.00016 0.00020 -0.00016 0.00022 -0.00009 0.00060 0.00001 -0.00029 0.00010 -0.00063 -0.00002 0.00048 0.00035 0.00040 0.00028 0.00040 0.00027 0.00092 0.00090 0.00077 0.00075 0.00072 0.00070 -0.00024 -0.00017 0.00025 0.00032 0.00030 0.00037 -0.00017 -0.00008 -0.00004 0.00005 -0.00015 0.00006 -0.00013 0.00007 0.00019 0.00017 0.00011 0.00010 0.00006 0.00000 0.00000 -0.00012 -0.00017 -0.00008 -0.00002 0.00003 0.00006 -0.00001 0.00000 0.00003 0.00006 0.00002 0.00000 0.00004 0.00004 0.00008 0.00006 0.00001 0.00006 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00027 -0.00001 -0.00046 0.00006 -0.00001 -0.00010 -0.00001 0.00008 -0.00007 0.00000 -0.00004 0.00003 0.00012 -0.00021 0.00009 -0.00006 0.00004 0.00002 -0.00002 0.00006 -0.00005 -0.00010 0.00018 -0.00015 -0.00004 0.00021 -0.00011 0.00017 -0.00039 0.00021 -0.00002 0.00009 -0.00007 0.00004 -0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00142 0.00085 -0.00159 -0.00162 -0.00165 -0.00016 0.00097 0.00097 0.00098 0.00087 -0.00079 0.00022 0.00112 0.00094 0.00079 -0.00008 0.00053 0.00063 -0.00057 0.00040 -0.00023 0.00100 -0.00007 -0.00094 0.00032 -0.00109 0.00003 0.00081 0.00054 0.00081 0.00054 0.00084 0.00057 0.00129 0.00126 0.00116 0.00113 0.00118 0.00115 0.00055 0.00055 0.00095 0.00095 0.00099 0.00099 -0.00020 -0.00015 0.00007 0.00012 -0.00012 0.00009 -0.00009 0.00012 0.00007 0.00010 0.00007 0.00010 3.41527 3.63284 3.41433 3.62453 3.41749 3.62483 2.58407 2.57536 2.58015 2.57817 2.58900 2.57909 2.83692 2.08053 2.08707 2.83830 2.08244 2.08198 2.83813 2.08237 2.08219 2.56610 2.07626 2.56506 2.07611 2.56511 2.07595 2.06976 2.07337 2.06993 2.07331 2.06992 2.07332 1.77228 1.76338 1.76248 2.00233 2.00721 2.00122 2.00098 2.09878 2.18342 2.00252 2.09301 2.18764 2.00301 2.09567 2.18450 1.93282 1.84778 1.80893 1.96851 1.96755 1.92792 1.95476 1.81725 1.83201 1.96870 1.95607 1.92560 1.95585 1.81725 1.83036 1.96902 1.95567 1.92616 2.16677 2.02328 2.09304 2.16795 2.01999 2.09522 2.16754 2.02011 2.09549 2.12002 2.12339 2.03976 2.11968 2.12496 2.03854 2.11949 2.12514 2.03855 -3.14147 0.00141 2.03403 -2.11001 -0.08027 -3.11819 0.02876 1.48698 -2.66378 -0.63954 -3.12827 0.01648 1.49108 -2.65868 -0.63450 -3.13186 0.00838 3.13844 -0.00885 3.13912 -0.00104 3.13784 -0.00709 3.13754 0.00191 -3.13841 0.00669 2.00703 -1.14930 -0.06017 3.06668 -2.25848 0.86838 2.00989 -1.14046 -0.03354 3.09930 -2.21953 0.91331 2.00212 -1.15014 -0.04227 3.08866 -2.22894 0.90199 3.11361 -0.02224 -0.01269 3.13464 3.12508 -0.01500 -0.00741 3.13570 3.12340 -0.01540 -0.00709 3.13730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000025 0.007970 0.002333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.442613e-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 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 7 10 8 11 9 12 7 8 7 9 8 9 13 19 20 14 21 22 15 23 24 16 25 17 26 18 27 28 29 30 31 32 33 1.8073 1.9224 1.8068 1.9181 1.8085 1.9182 1.3674 1.3628 1.3653 1.3643 1.37 1.3648 1.5012 1.101 1.1044 1.5019 1.102 1.1017 1.5018 1.1019 1.1018 1.3579 1.0987 1.3574 1.0986 1.3574 1.0985 1.0953 1.0972 1.0954 1.0971 1.0954 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 7 7 8 1 1 4 2 2 4 3 3 5 1 1 1 13 13 19 2 2 2 14 14 21 3 3 3 15 15 23 10 10 16 11 11 17 12 12 18 13 13 28 14 14 30 15 15 32 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 12 8 9 9 4 5 5 4 6 6 5 6 6 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 25 17 26 26 18 27 27 28 29 29 30 31 31 32 33 33 101.5286 101.0346 101.0092 114.7218 115.0055 114.667 114.6483 120.2466 125.105 114.7359 119.9227 125.3408 114.7574 120.0855 125.157 110.7459 105.8676 103.643 112.7884 112.7289 110.4647 112.0049 104.1105 104.9751 112.8005 112.0626 110.335 112.0523 104.1431 104.8596 112.8175 112.0466 110.3646 124.1444 115.9282 119.9223 124.2126 115.7373 120.0483 124.1886 115.747 120.0615 121.4685 121.6612 116.8696 121.4495 121.7514 116.7991 121.439 121.7601 116.8007 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 7 7 7 11 11 8 8 8 12 12 9 9 9 8 8 7 7 9 9 7 7 9 9 8 8 1 1 19 19 20 20 2 2 21 21 22 22 3 3 23 23 24 24 10 10 25 25 11 11 26 26 12 12 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 10 10 10 8 8 11 11 11 9 9 12 12 12 7 7 8 8 7 7 9 9 8 8 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 5 13 19 20 4 6 14 21 22 5 6 15 23 24 1 5 2 6 1 4 3 6 2 4 3 5 16 25 16 25 16 25 17 26 17 26 17 26 18 27 18 27 18 27 28 29 28 29 30 31 30 31 32 33 32 -180.0744 0.0322 116.6326 -120.8021 -4.505 -178.6498 1.5925 85.1419 -152.6792 -36.6929 -179.1913 0.9315 85.3684 -152.3851 -36.3996 -179.4377 0.4497 179.7832 -0.4742 179.8353 -0.0462 179.7276 -0.4024 179.8216 0.0913 -179.755 0.3814 114.9476 -65.8815 -3.494 175.6769 -129.4492 49.7217 115.0842 -65.4155 -1.9884 177.5119 -127.237 52.2633 114.6818 -65.9299 -2.476 176.9123 -127.765 51.6232 178.4084 -1.2656 -0.7314 179.5947 179.0604 -0.8646 -0.4195 179.6554 178.9535 -0.8885 -0.4099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 282.34349999999984 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33SSSN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328281 0.000000 5.328334 5.328684 0.000000 2.668478 2.668570 4.461864 0.000000 2.668673 4.461682 2.668443 2.399559 0.000000 4.461744 2.668537 2.668890 2.399591 2.399541 0.000000 1.789926 3.882800 3.882786 1.338654 1.338650 2.671820 0.000000 3.889466 1.780590 3.889922 1.342725 2.681098 1.342914 2.236163 0.000000 3.889659 3.889434 1.780813 2.681056 1.342833 1.342685 2.236195 2.244212 0.000000 1.812918 6.575058 5.181191 3.978088 2.906458 5.141434 2.790494 4.956708 4.203508 0.000000 6.676611 1.815493 5.063815 4.055718 5.148756 2.814118 5.008910 2.790479 4.146746 7.676170 0.000000 6.676701 5.064115 1.815337 5.149150 4.055555 2.814598 5.008995 4.147498 2.790418 6.784356 4.193908 0.000000 2.718470 7.874796 6.599455 5.238390 4.373813 6.612614 4.144976 6.333798 5.687302 1.494862 9.087423 8.249455 0.000000 7.968308 2.720723 6.498893 5.303662 6.619088 4.307210 6.378319 4.142416 5.641524 9.062364 1.494862 5.445314 10.439590 0.000000 7.968327 6.499194 2.720605 6.619430 5.303467 4.307660 6.378339 5.642243 4.142417 7.875430 5.445356 1.494829 9.291781 6.537365 0.000000 3.779193 8.689870 7.477284 6.139931 5.373430 7.512917 5.138632 7.218750 6.622514 2.500883 9.910120 9.098473 1.338039 11.228944 10.101343 0.000000 8.944235 3.781235 7.179938 6.305457 7.518736 5.190909 7.344228 5.136736 6.486268 10.084081 2.500784 5.964534 11.468858 1.337922 6.891808 12.332719 0.000000 8.945860 7.185402 3.781085 7.521294 6.305242 5.192892 7.345386 6.489406 5.136727 8.763841 5.969521 2.500796 10.173915 6.898417 1.337854 10.868876 7.253786 0.000000 2.406465 6.417572 5.016446 3.997795 2.961391 4.970433 2.930738 4.843673 4.088527 1.095421 7.434964 6.532307 2.152059 8.805102 7.607579 2.642463 9.904478 8.362498 0.000000 2.412589 6.813842 4.580481 4.290270 2.635913 5.023436 2.970675 5.088790 3.896116 1.095101 7.727439 6.299662 2.112274 9.172042 7.273666 3.181516 10.112646 8.220330 1.773121 0.000000 6.730770 2.411937 4.621368 4.229025 4.987976 2.664591 5.019806 2.942416 3.898640 7.704810 1.095625 3.664966 9.136686 2.145133 4.865015 10.061232 2.632158 5.540726 7.571131 7.613422 0.000000 6.758250 2.412513 4.674423 4.250390 5.028198 2.707996 5.050485 2.967783 3.944191 7.532037 1.095292 3.717208 8.973078 2.117009 4.914296 9.703974 3.185816 5.272203 7.153263 7.572684 1.775451 0.000000 6.732702 4.628608 2.411761 4.991174 4.228725 2.667457 5.021255 3.902744 2.942107 6.876823 3.671854 1.095635 8.359669 4.873096 2.145231 9.106905 5.544579 2.632426 6.480258 6.545371 3.406679 2.968732 0.000000 6.756505 4.667563 2.412468 5.025728 4.250392 2.705830 5.049216 3.941430 2.967755 7.118566 3.710071 1.095352 8.584067 4.905798 2.116974 9.532911 5.259618 3.185820 6.990722 6.648937 2.956377 3.500202 1.775407 0.000000 3.022433 8.335666 7.077992 5.667538 4.836673 7.111292 4.579819 6.805449 6.176778 2.221663 9.587786 8.756085 1.087569 10.935486 9.787795 2.086039 11.893405 10.757602 3.114296 2.545944 9.555178 9.572581 8.968025 8.998102 0.000000 8.273164 3.024140 7.165635 5.626678 7.117664 4.894292 6.768465 4.575401 6.221319 9.363590 2.221590 6.176659 10.699020 1.087576 7.277279 11.388865 2.086013 7.525292 9.023676 9.581996 3.109117 2.551452 5.469840 5.767318 11.255016 0.000000 8.271564 7.161486 3.024003 7.115941 5.626443 4.893331 6.767345 6.219843 4.575423 8.142501 6.172671 2.221564 9.506936 7.271971 1.087672 10.384000 7.512472 2.086011 7.994573 7.425413 5.457904 5.772993 3.109231 2.551379 9.905245 8.090642 0.000000 4.630997 9.664733 8.494491 7.095789 6.386250 8.554890 6.116524 8.222872 7.659642 3.483782 10.937569 10.144263 2.106250 12.241903 11.126164 1.084555 13.338722 11.905469 3.723468 4.081229 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 0.74106 1.22732 0.97805 1.00701 1.08899 0.83321 1.78955 1.79916 1.80764 0.21179 0.21028 0.20929 0.59280 0.71665 0.81948 0.27968 0.53467 0.82165 0.74107 1.22731 0.97825 1.00667 1.09209 0.82710 1.78958 1.79775 1.80882 0.21156 0.21052 0.20903 0.59606 0.69784 0.83520 0.24235 0.52863 0.85155 0.74106 1.22731 0.97818 1.00672 1.09104 0.82487 1.79271 1.79450 1.80906 0.21116 0.21101 0.20900 0.63556 0.65593 0.83823 0.33174 0.44408 0.85841 1.15967 0.83034 0.88683 0.71290 0.93531 1.13355 0.89644 -0.16504 0.22883 0.26366 1.15965 0.83033 0.88394 0.70898 1.02730 1.03624 0.90834 0.03179 0.02394 0.28641 1.15963 0.83035 0.88125 0.69822 1.13342 0.93715 0.91102 0.22082 -0.16773 0.30275 1.17434 0.81413 0.77604 0.50576 0.91228 0.88874 0.78359 0.06766 0.26339 0.23321 1.17435 0.81412 0.77879 0.49360 0.90369 0.89714 0.78547 0.13294 0.16521 0.23049 1.17435 0.81412 0.77984 0.48941 0.89664 0.90614 0.78305 0.19792 0.08340 0.23439 1.17421 0.81418 0.72288 0.80445 0.88590 0.86962 0.95160 0.09218 0.14134 0.29232 1.17422 0.81414 0.72358 0.80251 0.83076 0.90374 0.97058 0.08544 0.11503 0.31933 1.17422 0.81414 0.72374 0.80248 0.80603 0.92724 0.97159 0.09221 0.10074 0.32491 1.17444 0.81415 0.76125 0.42337 0.88682 0.75653 0.94987 -0.04421 0.23538 0.06261 1.17444 0.81413 0.75918 0.43173 0.87418 0.82059 0.90018 0.01424 0.13928 0.10448 1.17444 0.81413 0.75915 0.43168 0.80204 0.86616 0.92682 0.16509 0.01424 0.07882 1.17445 0.81427 0.76047 0.55729 0.94393 0.74518 0.93318 0.20417 0.27021 0.15305 1.17445 0.81424 0.76111 0.55671 0.90462 0.83059 0.88598 0.16402 0.26864 0.19326 1.17445 0.81424 0.76108 0.55687 0.80180 0.91016 0.90924 0.22201 0.23972 0.16418 0.51161 0.20986 0.50647 0.19629 0.51007 0.20856 0.50845 0.20995 0.51002 0.20833 0.50828 0.20881 0.51856 0.24426 0.51884 0.24216 0.51881 0.24222 0.51737 0.25474 0.51785 0.25304 0.51718 0.25271 0.51789 0.25263 0.51714 0.25270 0.51786 0.25252 -2.8012 2.4580 -0.9155 3.8376 -108.0999 -137.0555 -125.4197 2.3444 -1.1276 1.4326 15.4251 -13.5305 -1.8947 2.3444 -1.1276 1.4326 17.6313 63.2576 -15.7956 -68.0115 3.5414 -10.3623 -9.1995 9.0741 -5.6496 -6.8133 -7456.9078 -3535.0141 -342.2848 194.0033 -61.8153 -101.4872 40.9569 -45.1257 -17.2141 -1903.6454 -1356.9866 -648.1780 -3.4465 36.8708 3.4668 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 0 0 282.34349999999984 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33SSSN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341371 0.000000 5.432058 5.514022 0.000000 2.682790 2.679988 4.538261 0.000000 2.759736 4.530976 2.683058 2.425149 0.000000 4.536072 2.758815 2.758277 2.427809 2.422461 0.000000 1.807253 3.943637 3.946658 1.367441 1.365325 2.730032 0.000000 3.941954 1.806784 3.997398 1.362805 2.725251 1.370041 2.299100 0.000000 3.995369 3.993163 1.808546 2.730951 1.364317 1.364778 2.302227 2.302245 0.000000 1.922416 6.823037 5.194679 4.171585 2.964070 5.313972 2.889737 5.176635 4.318105 0.000000 6.808119 1.918080 5.303564 4.155222 5.290293 2.940978 5.161217 2.875782 4.295628 8.006493 0.000000 6.868288 5.307122 1.918218 5.299628 4.157769 2.944035 5.165906 4.304005 2.876698 6.956732 4.438110 0.000000 2.827332 7.725729 6.006875 5.111182 3.969926 6.263392 3.906607 6.125497 5.262332 1.501198 8.928911 7.782099 0.000000 7.331887 2.844937 5.456532 4.794183 5.697220 3.427931 5.685154 3.557487 4.655837 8.425647 1.501938 4.467768 9.520629 0.000000 7.394750 5.453275 2.845761 5.708769 4.803044 3.430514 5.696638 4.663297 3.561546 7.573634 4.460977 1.501844 8.182553 4.873679 0.000000 3.855972 8.984388 7.254657 6.342083 5.281106 7.601450 5.171312 7.422614 6.587979 2.527032 10.251206 9.072724 1.357921 10.820555 9.493270 0.000000 8.568328 3.875345 6.692103 6.029930 7.026733 4.784058 6.976394 4.849442 5.992256 9.709521 2.528019 5.541301 10.837693 1.357380 5.910678 12.124188 0.000000 8.638966 6.690505 3.872702 7.037817 6.037055 4.786697 6.986702 5.999987 4.851849 8.688077 5.539055 2.527675 9.187521 5.916779 1.357401 10.460737 6.799047 0.000000 2.462754 7.434839 5.831802 4.800529 3.696691 5.999407 3.585815 5.833628 5.017297 1.100958 8.645946 7.604940 2.178537 8.919684 8.367256 2.692793 10.151947 9.496342 0.000000 2.432498 6.521082 4.155354 4.006459 2.220106 4.641376 2.640226 4.767737 3.492614 1.104432 7.478507 5.971036 2.180493 7.836355 6.645342 3.315441 9.137110 7.730826 1.811665 0.000000 7.615869 2.433911 6.285279 4.941370 6.258034 3.945233 6.040142 3.750794 5.297254 8.908442 1.101957 5.308031 9.755386 2.180112 5.104755 11.071309 2.694547 6.035179 9.581122 8.430462 0.000000 6.653732 2.446390 4.518456 4.120858 4.827985 2.441687 4.921137 2.783171 3.707637 7.661605 1.101694 3.569865 8.495641 2.170854 3.410733 9.843619 3.296416 4.495519 8.382235 7.042362 1.808812 0.000000 7.684421 6.290985 2.434500 6.266390 4.942354 3.948176 6.042472 5.305620 3.751038 7.594033 5.310725 1.101936 8.440898 5.115552 2.180220 9.681082 6.041677 2.694448 8.160035 6.554041 6.161912 4.505709 0.000000 6.684407 4.525282 2.444910 4.834439 4.117258 2.444130 4.920753 3.715677 2.779410 7.021626 3.573404 1.101815 7.984841 3.419166 2.170666 9.294143 4.499389 3.298610 7.610880 6.108374 4.507481 2.869851 1.809220 0.000000 3.137804 7.476399 5.743936 5.002648 3.871402 5.992097 3.879298 5.906739 5.034904 2.214289 8.602654 7.432655 1.098696 9.329837 7.643989 2.130614 10.670076 8.586322 3.131358 2.551971 9.370804 8.084044 8.145761 7.710577 0.000000 6.834381 3.155163 4.725234 4.490705 5.053531 2.977428 5.181652 3.319213 4.019268 7.767759 2.212659 3.898807 8.942007 1.098623 4.619723 10.222936 2.131403 5.736409 8.193552 7.122013 3.131952 2.551596 4.472061 2.801295 8.830873 0.000000 6.890021 4.713988 3.160844 5.067631 4.506665 2.979605 5.200230 4.025486 3.327927 7.273517 3.880048 2.212629 7.819432 4.606571 1.098548 9.153692 5.716609 2.131499 8.137166 6.447121 4.448476 2.782048 3.131857 2.547939 7.215862 4.511010 0.000000 4.733063 9.711427 7.944887 7.125400 6.090614 8.351235 5.999914 8.183381 7.347360 3.524522 10.968080 9.740284 2.143915 11.629639 10.034800 1.095267 12.949554 10.925643 3.784221 4.225546 11.741697 10.511058 10.356684 10.033045 2.477834 11.076965 9.665522 0.000000 4.138245 9.428387 7.749863 6.750636 5.735417 8.091032 5.582317 7.877410 7.074693 2.793610 10.737376 9.595643 2.147514 11.191239 10.152132 1.097179 12.459814 11.160432 2.502215 3.654415 11.594436 10.400786 10.154103 9.755258 3.117236 10.537255 9.861351 1.868063 0.000000 9.093808 4.753745 7.056678 6.680979 7.516639 5.406560 7.534566 5.556760 6.495542 10.147442 3.525391 5.903349 11.358366 2.143312 6.460482 12.619029 1.095362 7.303628 10.497767 9.547286 3.786610 4.209419 6.238050 4.848085 11.268717 2.479059 6.420997 13.491939 12.882932 0.000000 9.205646 4.155786 7.511968 6.585973 7.780070 5.470978 7.640308 5.414482 6.754713 10.452241 2.796405 6.293594 11.513410 2.147926 6.446276 12.807607 1.097143 7.249713 10.944164 9.923212 2.504905 3.631327 6.839901 5.308404 11.285855 3.118265 6.147175 13.593221 13.186491 1.867407 0.000000 9.164495 7.051053 4.752641 7.528982 6.691714 5.409019 7.548817 6.502634 5.560984 9.277319 5.896642 3.525040 9.650652 6.461494 2.143217 10.916466 7.297376 1.095355 10.153476 8.373303 6.225976 4.841361 3.786391 4.210617 8.951807 6.436169 2.479085 11.299496 11.687297 7.895372 7.606201 0.000000 9.280992 7.514811 4.150109 7.789557 6.588626 5.473708 7.646116 6.762972 5.414313 9.177317 6.297674 2.796043 9.718634 6.460422 2.148038 10.955434 7.259291 1.097148 9.916159 8.161749 6.840640 5.309224 2.504942 3.635422 9.178671 6.174769 3.118378 11.439606 11.606305 7.623047 7.778686 1.867421 0.000000 0.4001936 0.1693328 0.1274788 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= 215 215 216 217 217 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9369 LenP2D= 27957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.70D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1823.13180972416 -1823.17088468677 -0.039074962614 -1823.46692337830 -0.296038691523 -1823.47633553495 -0.009412156650 -1823.50807593729 -0.031740402341 -1823.50998386523 -0.001907927945 -1823.51012536976 -0.000141504531 -1823.51013850392 -0.000013134161 -1823.51032982718 -0.000191323257 -1823.51032901138 0.000000815804 -1823.51033013641 -0.000001125036 -1823.51033031488 -0.000000178463 -1823.51033035580 -0.000000040920 -1823.51033035873 -0.000000002931 -1823.51033035876 -0.000000000030 -1823.51033035875 0.000000000014 -1823.51033035871 0.000000000039 -1823.51033036 17 1.818589080965e+03 -7.461711277774e+03 2.239374211231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10207903e+00 9.67066258e-01 -3.60175769e-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 32 33 16 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001779433 -0.036395165 0.008751111 0.018417426 -0.030094208 -0.000497467 0.029846618 0.017486377 0.005665085 -0.000324970 -0.016647190 0.000214083 0.001738355 0.017396101 0.000382054 -0.009640182 0.003954357 -0.001417641 0.033437612 -0.005452875 0.003289834 -0.020633072 -0.017163873 -0.003104319 -0.011550248 0.024929476 0.000893362 0.011182288 0.027727223 -0.004342214 -0.021672361 0.015922222 -0.001623589 -0.026626475 -0.003075435 -0.003524192 -0.004841073 -0.003086714 0.006534562 0.007676069 -0.002645267 -0.005714930 0.006796853 -0.001112237 0.007333650 0.008314861 -0.000314812 -0.008695446 -0.009693989 -0.001802801 0.006615205 -0.006119448 0.006060312 -0.008419541 -0.000825948 0.000716539 -0.003925529 -0.006209748 0.003531982 0.003116776 0.000072239 0.002589022 0.002512048 0.004661615 0.005154984 -0.003242023 -0.000653978 -0.002476126 -0.002544588 0.000916729 -0.006620272 0.003689313 0.000145491 -0.001594290 0.008644141 0.002957574 -0.003846351 -0.007179628 0.002911984 0.002190200 0.007783143 0.007698335 0.000626028 -0.001414735 -0.001534857 0.000210734 -0.008289440 -0.007210337 -0.003060332 -0.000128487 -0.001504371 0.003095698 0.007739265 -0.004688346 0.006117619 -0.001097237 -0.001265214 -0.002320926 -0.008002625 0.036395165 0.010605926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1823.53782895113 -1823.53793031401 -0.000101362877 -1823.53792849831 0.000001815700 -1823.53803078059 -0.000102282283 -1823.53803053421 0.000000246387 -1823.53803094031 -0.000000406106 -1823.53803117690 -0.000000236585 -1823.53803119225 -0.000000015348 -1823.53803119363 -0.000000001383 -1823.53803119376 -0.000000000132 -1823.53803119381 -0.000000000052 -1823.53803119 11 1.817270977257e+03 -7.466550921104e+03 2.242673590643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114265 -88.112257 -88.108365 -14.030802 -14.028508 -14.025209 -10.022722 -10.020507 -10.018534 -9.945735 -9.943720 -9.934084 -9.923813 -9.922414 -9.918079 -9.909642 -9.908147 -9.903292 -7.715336 -7.713270 -7.709285 -5.738384 -5.736316 -5.732963 -5.732325 -5.730876 -5.726752 -5.725447 -5.723399 -5.719573 -0.967419 -0.856105 -0.855497 -0.757513 -0.753139 -0.749078 -0.706915 -0.706489 -0.694200 -0.638768 -0.634897 -0.611322 -0.571345 -0.563593 -0.529633 -0.516389 -0.514469 -0.506797 -0.451459 -0.437827 -0.433093 -0.429461 -0.428778 -0.409098 -0.405482 -0.396564 -0.394870 -0.391648 -0.353757 -0.352902 -0.341131 -0.335249 -0.331729 -0.330784 -0.327618 -0.325616 -0.318648 -0.316327 -0.309798 -0.305940 -0.245037 -0.244575 -0.240944 -0.232929 -0.230467 -0.224390 -0.221441 -0.217196 -0.088151 -0.086916 -0.056332 -0.052426 -0.047561 -0.008576 0.002833 0.007499 0.016879 0.032718 0.040571 0.043060 0.082031 0.095778 0.106535 0.108635 0.109642 0.116292 0.124235 0.127389 0.130077 0.143286 0.153375 0.156305 0.164149 0.177001 0.180619 0.187387 0.188722 0.200143 0.210202 0.219749 0.223796 0.236574 0.236764 0.248342 0.255593 0.264053 0.266109 0.270417 0.279455 0.284271 0.287184 0.292133 0.297229 0.303130 0.308192 0.313627 0.318809 0.325621 0.329143 0.345874 0.349317 0.352755 0.353037 0.364926 0.375360 0.382705 0.384333 0.386687 0.398459 0.410349 0.415092 0.422793 0.431695 0.438687 0.452665 0.464122 0.467643 0.508069 0.518136 0.523112 0.527023 0.539956 0.541684 0.545893 0.554139 0.561031 0.570755 0.580299 0.588943 0.598430 0.606039 0.613679 0.629393 0.653709 0.679630 0.692506 0.700011 0.716615 0.736145 0.741543 0.748700 0.784907 0.809841 0.825179 0.856726 0.868774 0.876559 0.888326 0.911275 0.928878 0.950348 0.975722 0.985426 0.996182 1.004679 1.032101 1.044165 1.059795 1.065705 1.123314 1.147348 1.162993 1.170800 1.178918 1.198566 1.219893 1.252533 1.294096 1.296348 1.322326 1.332367 1.353262 1.436379 1.472702 5.104506 5.110121 5.116027 5.121671 5.123600 5.129319 5.200228 5.211580 5.231491 7.363603 7.490436 7.498731 22.361940 22.365550 22.370824 22.416212 22.422750 22.423343 22.565493 22.584261 22.591494 22.673401 22.675446 22.681354 31.458339 31.524450 31.525427 191.604186 191.756803 191.765566 121.095901 121.095906 121.095940 22.044811 22.044830 22.044939 15.955989 15.956012 15.956155 15.956625 15.956609 15.956303 15.957460 15.957469 15.957570 15.957021 15.957026 15.957162 18.392677 18.392749 18.392866 17.452833 17.452919 17.461430 17.453013 17.461552 17.461901 17.472015 17.472062 17.471961 1.803135 2.075615 2.083886 1.746718 1.713358 1.740051 1.833377 1.847602 1.894734 1.634444 1.663225 1.684093 2.153033 2.122601 1.672167 1.290774 1.297386 1.304494 1.489008 1.112897 1.061357 1.104568 1.144645 1.363265 1.263405 1.201599 1.323526 1.372176 1.325378 1.328858 1.505613 1.559936 1.517276 1.426113 1.202058 1.351753 1.196107 1.829981 1.822629 1.890673 1.492107 1.389755 1.319694 1.698007 1.948225 1.848165 1.882451 1.861860 1.916342 1.931396 1.648060 1.622219 1.665188 2.427578 1.830689 1.783056 2.035072 2.417322 2.348915 2.400573 1.182270 1.105055 1.051020 1.103765 1.025905 1.050200 1.248327 1.282513 1.202787 1.230499 1.398627 1.389531 1.323405 1.479682 1.548996 1.630991 1.669882 1.374677 0.771726 1.365903 1.078016 1.533725 1.285521 1.301087 1.576566 1.377163 1.424346 1.434034 1.799528 1.890330 1.240854 1.183845 1.321736 1.200005 1.231203 1.431814 1.289313 1.623234 1.489032 1.535554 1.542473 1.594599 1.880822 1.943297 2.027762 2.228434 1.806373 2.093275 2.181635 1.818097 1.983006 1.923547 2.365982 1.784317 2.532603 2.317039 3.346251 2.120221 3.565247 2.311445 2.134116 2.844792 2.236421 2.984971 2.504210 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 0.74110 1.22725 0.97906 1.00639 1.09441 0.85751 1.78945 1.79955 1.80497 0.21192 0.21081 0.20980 0.58876 0.71215 0.78321 0.29649 0.64177 0.76644 0.74110 1.22725 0.97904 1.00630 1.09626 0.84510 1.78925 1.80008 1.80474 0.21198 0.21054 0.20989 0.58622 0.72170 0.77943 0.28746 0.62356 0.77341 0.74110 1.22726 0.97896 1.00636 1.09487 0.84403 1.79276 1.79655 1.80488 0.21163 0.21096 0.20990 0.62881 0.67796 0.78093 0.40890 0.51116 0.77990 1.15972 0.83033 0.88598 0.73141 0.91923 1.07079 0.94936 -0.13922 0.26847 0.25269 1.15967 0.83038 0.87973 0.72440 1.01514 0.98065 0.95730 0.06805 0.08713 0.26383 1.15966 0.83038 0.87678 0.72520 1.12103 0.92574 0.90922 0.26253 -0.02046 0.17134 1.17445 0.81419 0.77712 0.51296 0.89659 0.84496 0.79666 0.05600 0.22699 0.23699 1.17445 0.81416 0.77724 0.51729 0.88575 0.84855 0.80469 0.12789 0.18875 0.20364 1.17445 0.81416 0.77788 0.50979 0.87452 0.86025 0.80520 0.19486 0.10434 0.19708 1.17434 0.81414 0.72177 0.83975 0.92374 0.84961 0.87398 0.19076 0.17334 0.18602 1.17435 0.81413 0.72254 0.83501 0.81039 0.91936 0.91347 0.18337 0.21751 0.15923 1.17435 0.81413 0.72296 0.83464 0.75661 0.97085 0.91498 0.14355 0.25454 0.16025 1.17450 0.81423 0.76451 0.41993 0.91891 0.79717 0.85383 -0.06103 0.15369 0.12978 1.17450 0.81423 0.76524 0.41435 0.88996 0.78733 0.89287 0.05967 0.16459 0.00147 1.17450 0.81423 0.76520 0.41490 0.78558 0.89102 0.89382 0.19572 0.02611 0.00306 1.17447 0.81432 0.75854 0.57930 0.92777 0.81529 0.85945 0.10682 0.25549 0.26188 1.17447 0.81429 0.75788 0.58010 0.88730 0.77626 0.93834 0.14438 0.23227 0.24858 1.17447 0.81429 0.75797 0.58038 0.78220 0.88091 0.93860 0.23836 0.13710 0.24897 0.50962 0.22476 0.49609 0.18022 0.50869 0.22808 0.50305 0.20055 0.50867 0.22802 0.50278 0.19876 0.51342 0.24657 0.51320 0.24299 0.51311 0.24225 0.51236 0.26462 0.51219 0.26871 0.51224 0.26419 0.51230 0.26833 0.51219 0.26375 0.51230 0.26838 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 32 33 S S S N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.278960 0.306694 0.293079 0.071222 0.033718 0.038581 -0.336908 -0.342409 -0.312531 -0.747457 -0.749371 -0.746856 0.034477 0.035793 0.035865 -0.553337 -0.553873 -0.553252 0.265615 0.323687 0.263238 0.296401 0.263310 0.298454 0.240003 0.243810 0.244639 0.223019 0.219106 0.223572 0.219369 0.224059 0.219323 0.00000 -9.65606600e-01 9.15415061e-01 -3.61833017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4543 2.3268 -0.9197 3.5048 -108.4065 -134.9957 -126.9780 1.4677 -3.5036 4.4967 15.0536 -11.5357 -3.5179 1.4677 -3.5036 4.4967 32.4574 74.0493 23.6675 -45.9119 5.8390 -3.3107 -19.6417 15.9429 1.9366 22.8858 -7129.9189 -2931.3405 -763.1543 223.7585 93.4232 -109.6099 328.4795 206.1564 340.1158 -1699.8860 -1334.5353 -578.6571 161.7855 91.4012 -5.9375 0 -1823.5380312 6.971E-9 2.762E-5 11.1919839,-8.5764765,-2.6155074,1.0912175,-2.6048567,3.3431917 C01 [X(C12H15N3S3)] -0.9656066 0.9154151 -0.361833 @ -0.000013610 0.000010312 0.000006584 -0.000003082 0.000036762 0.000000122 0.000008581 -0.000016906 -0.000055885 0.000018703 0.000042783 0.000042813 -0.000031705 0.000016339 -0.000008558 -0.000071078 0.000039712 0.000010360 0.000002429 -0.000066627 -0.000004666 -0.000001992 -0.000057703 -0.000096888 0.000041783 0.000068942 0.000051858 0.000021311 0.000017704 -0.000013557 -0.000003509 -0.000015858 -0.000011815 0.000022295 -0.000075260 0.000097003 0.000018036 -0.000020291 0.000016589 -0.000020797 -0.000036835 -0.000006759 -0.000038808 0.000040526 0.000020102 -0.000002888 0.000010859 -0.000002415 0.000018205 0.000009882 0.000002354 0.000003640 -0.000019988 -0.000013847 0.000010517 0.000003796 -0.000002614 0.000000589 -0.000011303 -0.000007085 -0.000020494 0.000010130 0.000007750 0.000021913 0.000017066 0.000028580 0.000044563 0.000001963 -0.000027700 -0.000029103 -0.000005311 -0.000015799 -0.000003003 -0.000000276 0.000002667 0.000007136 -0.000010941 0.000002333 0.000004840 0.000002311 -0.000021868 -0.000000771 0.000000919 0.000000068 -0.000001378 0.000000726 0.000006719 0.000003142 0.000000174 0.000005751 -0.000002842 0.000006243 0.000000404 0.000004057 0.000002646 -0.000009029 -0.000006680 -0.000002495 -0.000003575 282.34349999999984 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33SSSN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035566 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H15N3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.34349999999984 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33SSSN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31715.inp" -scrdir="/scratch/" chk=000035566-Freq.chk nprocshared=8 mem=31GB #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 000035566 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 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000125 0.000043 0.082255 0.029425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.697124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.0683408485 234 528 234 78 78 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 33 33 33 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 0 0 282.34349999999984 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33SSSN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341372 0.000000 5.432058 5.514022 0.000000 2.682790 2.679989 4.538261 0.000000 2.759735 4.530976 2.683059 2.425149 0.000000 4.536072 2.758816 2.758277 2.427809 2.422461 0.000000 1.807254 3.943637 3.946657 1.367441 1.365325 2.730031 0.000000 3.941954 1.806784 3.997398 1.362806 2.725251 1.370041 2.299099 0.000000 3.995369 3.993163 1.808546 2.730951 1.364317 1.364778 2.302226 2.302245 0.000000 1.922416 6.823037 5.194679 4.171585 2.964069 5.313971 2.889737 5.176634 4.318104 0.000000 6.808118 1.918080 5.303564 4.155222 5.290293 2.940978 5.161216 2.875782 4.295628 8.006492 0.000000 6.868288 5.307122 1.918218 5.299628 4.157769 2.944035 5.165905 4.304005 2.876698 6.956731 4.438110 0.000000 2.827332 7.725729 6.006876 5.111182 3.969926 6.263393 3.906608 6.125497 5.262332 1.501198 8.928911 7.782099 0.000000 7.331887 2.844937 5.456532 4.794184 5.697220 3.427931 5.685154 3.557487 4.655837 8.425647 1.501938 4.467767 9.520629 0.000000 7.394750 5.453275 2.845761 5.708770 4.803044 3.430514 5.696637 4.663298 3.561546 7.573634 4.460977 1.501844 8.182554 4.873679 0.000000 3.855972 8.984388 7.254657 6.342083 5.281105 7.601450 5.171312 7.422614 6.587979 2.527032 10.251206 9.072724 1.357920 10.820556 9.493270 0.000000 8.568329 3.875345 6.692103 6.029931 7.026734 4.784059 6.976394 4.849442 5.992257 9.709521 2.528020 5.541301 10.837694 1.357381 5.910678 12.124189 0.000000 8.638965 6.690504 3.872702 7.037817 6.037054 4.786696 6.986700 5.999987 4.851849 8.688076 5.539054 2.527674 9.187521 5.916779 1.357401 10.460736 6.799047 0.000000 2.462755 7.434840 5.831802 4.800530 3.696691 5.999407 3.585816 5.833628 5.017297 1.100958 8.645946 7.604940 2.178537 8.919685 8.367256 2.692793 10.151948 9.496342 0.000000 2.432498 6.521083 4.155354 4.006459 2.220106 4.641376 2.640227 4.767737 3.492614 1.104432 7.478507 5.971036 2.180493 7.836356 6.645342 3.315441 9.137111 7.730825 1.811666 0.000000 7.615869 2.433910 6.285278 4.941370 6.258034 3.945233 6.040141 3.750794 5.297254 8.908442 1.101958 5.308031 9.755385 2.180112 5.104754 11.071309 2.694547 6.035178 9.581123 8.430463 0.000000 6.653732 2.446390 4.518456 4.120858 4.827985 2.441687 4.921137 2.783171 3.707638 7.661605 1.101694 3.569865 8.495641 2.170854 3.410733 9.843619 3.296416 4.495519 8.382235 7.042363 1.808812 0.000000 7.684421 6.290985 2.434500 6.266390 4.942354 3.948176 6.042471 5.305620 3.751038 7.594033 5.310725 1.101937 8.440899 5.115552 2.180221 9.681082 6.041677 2.694449 8.160035 6.554041 6.161913 4.505709 0.000000 6.684407 4.525283 2.444909 4.834439 4.117258 2.444130 4.920753 3.715678 2.779410 7.021626 3.573404 1.101814 7.984841 3.419166 2.170666 9.294143 4.499390 3.298610 7.610880 6.108374 4.507482 2.869851 1.809219 0.000000 3.137803 7.476399 5.743936 5.002648 3.871401 5.992097 3.879298 5.906739 5.034904 2.214289 8.602653 7.432655 1.098696 9.329837 7.643989 2.130614 10.670076 8.586321 3.131357 2.551971 9.370803 8.084044 8.145761 7.710577 0.000000 6.834381 3.155163 4.725234 4.490706 5.053531 2.977428 5.181652 3.319213 4.019268 7.767759 2.212658 3.898807 8.942007 1.098623 4.619723 10.222936 2.131403 5.736409 8.193553 7.122014 3.131952 2.551596 4.472061 2.801295 8.830873 0.000000 6.890021 4.713989 3.160844 5.067632 4.506666 2.979606 5.200230 4.025487 3.327928 7.273517 3.880049 2.212629 7.819433 4.606572 1.098547 9.153692 5.716609 2.131498 8.137167 6.447121 4.448476 2.782048 3.131857 2.547939 7.215863 4.511010 0.000000 4.733063 9.711427 7.944887 7.125400 6.090613 8.351235 5.999914 8.183380 7.347359 3.524522 10.968079 9.740283 2.143915 11.629639 10.034800 1.095266 12.949554 10.925642 3.784221 4.225546 11.741696 10.511058 10.356684 10.033045 2.477834 11.076965 9.665522 0.000000 4.138245 9.428387 7.749864 6.750636 5.735416 8.091032 5.582317 7.877410 7.074692 2.793610 10.737376 9.595643 2.147513 11.191239 10.152133 1.097180 12.459814 11.160431 2.502215 3.654415 11.594436 10.400786 10.154103 9.755258 3.117236 10.537255 9.861352 1.868062 0.000000 9.093808 4.753744 7.056677 6.680979 7.516639 5.406560 7.534566 5.556760 6.495542 10.147441 3.525391 5.903349 11.358366 2.143312 6.460482 12.619029 1.095362 7.303628 10.497767 9.547286 3.786610 4.209418 6.238050 4.848085 11.268716 2.479058 6.420997 13.491939 12.882931 0.000000 9.205646 4.155785 7.511968 6.585973 7.780070 5.470977 7.640308 5.414481 6.754713 10.452240 2.796404 6.293593 11.513409 2.147925 6.446275 12.807607 1.097142 7.249712 10.944164 9.923212 2.504905 3.631327 6.839901 5.308404 11.285854 3.118264 6.147174 13.593220 13.186490 1.867407 0.000000 9.164495 7.051053 4.752641 7.528983 6.691714 5.409020 7.548817 6.502635 5.560985 9.277320 5.896643 3.525041 9.650652 6.461495 2.143217 10.916466 7.297376 1.095355 10.153477 8.373304 6.225977 4.841362 3.786391 4.210618 8.951808 6.436170 2.479085 11.299497 11.687297 7.895372 7.606201 0.000000 9.280992 7.514811 4.150108 7.789557 6.588626 5.473707 7.646115 6.762972 5.414313 9.177316 6.297674 2.796043 9.718634 6.460422 2.148038 10.955434 7.259291 1.097148 9.916159 8.161749 6.840640 5.309224 2.504943 3.635421 9.178671 6.174769 3.118377 11.439606 11.606304 7.623047 7.778685 1.867421 0.000000 C12H15N3S3 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 0 0 282.34349999999984 AuxInfo=1/0/N:16,17,18,13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.2,14.2,15.2/rA:33SSSN2N2N2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s1;s2;s3;s10;s11;s12;s13;s14;s15;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4001936 0.1693328 0.1274788 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= 11325 NPrTT= 55035 LenC2= 9369 LenP2D= 27957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.70D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1823.14680772988 -1823.14821724482 -0.001409514941 -1823.48520971162 -0.336992466801 -1823.49387421816 -0.008664506533 -1823.53553300277 -0.041658784614 -1823.53758719630 -0.002054193532 -1823.53778909063 -0.000201894323 -1823.53783504715 -0.000045956522 -1823.53784424374 -0.000009196595 -1823.53803515326 -0.000190909520 -1823.53803510186 0.000000051407 -1823.53803527407 -0.000000172217 -1823.53803562676 -0.000000352688 -1823.53803564158 -0.000000014814 -1823.53803564291 -0.000000001334 -1823.53803564313 -0.000000000220 -1823.53803564312 0.000000000006 -1823.53803564310 0.000000000023 -1823.53803564 18 1.817271010451e+03 -7.466550964059e+03 2.242673577117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500069. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.25D+02 1.50D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.57D+02 2.58D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.66D-01 8.53D-02. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.12D-04 2.26D-03. 72 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.77D-08 2.05D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.30D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.49D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.042 -1.699 221.651 -5.501 -6.295 128.978 603.326 -8.356 436.480 -23.547 -42.136 218.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.300S Fri May 5 13:50:10 2017 -88.11427 -88.11226 -88.10836 -14.03080 -14.02851 -14.02522 -10.02273 -10.02052 -10.01853 -9.94574 -9.94372 -9.93408 -9.92381 -9.92241 -9.91808 -9.90964 -9.90814 -9.90329 -7.71533 -7.71327 -7.70928 -5.73838 -5.73632 -5.73296 -5.73232 -5.73088 -5.72675 -5.72545 -5.72340 -5.71957 -0.96742 -0.85611 -0.85550 -0.75752 -0.75314 -0.74908 -0.70691 -0.70649 -0.69420 -0.63877 -0.63490 -0.61132 -0.57135 -0.56359 -0.52963 -0.51639 -0.51447 -0.50679 -0.45146 -0.43783 -0.43310 -0.42946 -0.42878 -0.40910 -0.40548 -0.39656 -0.39487 -0.39165 -0.35376 -0.35290 -0.34113 -0.33525 -0.33173 -0.33078 -0.32762 -0.32562 -0.31865 -0.31633 -0.30980 -0.30594 -0.24504 -0.24457 -0.24094 -0.23293 -0.23047 -0.22439 -0.22144 -0.21719 -0.08815 -0.08691 -0.05634 -0.05243 -0.04756 -0.00858 0.00283 0.00749 0.01688 0.03271 0.04056 0.04305 0.08202 0.09578 0.10654 0.10863 0.10964 0.11629 0.12423 0.12739 0.13008 0.14329 0.15337 0.15631 0.16414 0.17689 0.18061 0.18738 0.18872 0.20012 0.21019 0.21974 0.22380 0.23657 0.23665 0.24837 0.25559 0.26406 0.26611 0.27044 0.27944 0.28427 0.28720 0.29215 0.29724 0.30315 0.30820 0.31363 0.31881 0.32563 0.32914 0.34588 0.34931 0.35278 0.35302 0.36495 0.37536 0.38270 0.38434 0.38668 0.39845 0.41036 0.41509 0.42280 0.43169 0.43870 0.45264 0.46411 0.46759 0.50807 0.51814 0.52311 0.52701 0.53996 0.54168 0.54590 0.55414 0.56102 0.57075 0.58030 0.58895 0.59842 0.60604 0.61367 0.62940 0.65370 0.67965 0.69251 0.69999 0.71659 0.73615 0.74153 0.74868 0.78494 0.80987 0.82518 0.85672 0.86875 0.87656 0.88834 0.91128 0.92887 0.95039 0.97573 0.98544 0.99624 1.00468 1.03213 1.04419 1.05979 1.06571 1.12333 1.14735 1.16300 1.17080 1.17892 1.19857 1.21983 1.25253 1.29410 1.29635 1.32227 1.33232 1.35326 1.43640 1.47273 5.10452 5.11013 5.11605 5.12168 5.12361 5.12933 5.20023 5.21159 5.23149 7.36360 7.49044 7.49874 22.36195 22.36556 22.37083 22.41621 22.42275 22.42333 22.56549 22.58427 22.59149 22.67341 22.67545 22.68136 31.45833 31.52445 31.52542 191.60419 191.75680 191.76557 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 32 33 S S S N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.278874 0.306780 0.292986 0.071323 0.033789 0.038695 -0.336803 -0.342629 -0.312646 -0.747425 -0.749305 -0.746818 0.034407 0.035707 0.035934 -0.553325 -0.553870 -0.553305 0.265620 0.323670 0.263228 0.296389 0.263326 0.298443 0.240012 0.243850 0.244635 0.223015 0.219106 0.223569 0.219375 0.224054 0.219340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S N N N C C C C C C C C C C C C 0.278874 0.306780 0.292986 0.071323 0.033789 0.038695 -0.336803 -0.342629 -0.312646 -0.158135 -0.189688 -0.185049 0.274419 0.279557 0.280569 -0.111204 -0.110927 -0.109911 0.00000 -9.39323441e-01 9.97793096e-01 -1.55382408e-01 3.62042431e+02 -1.69931434e+00 2.21651385e+02 -5.50142783e+00 -6.29489832e+00 1.28977770e+02 -1.2923 -0.0009 0.0005 0.0015 3.0828 4.5464 20.2027 24.8011 30.4929 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 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|A|A|A|A|A|A|A|A|A 20.1662 24.7648 30.4691 32.3445 39.6672 44.5472 81.5056 91.3175 95.0298 126.7679 131.8223 139.0764 152.8213 161.0118 187.6388 196.0864 242.1870 271.8571 288.5263 308.1870 370.3702 376.0938 395.7060 404.2853 441.3793 451.8178 499.4543 559.0884 560.2870 568.4192 605.6559 609.2221 699.0125 702.8234 705.0808 780.1974 785.4253 790.1670 868.2115 869.7285 887.7333 897.5888 933.8634 934.6366 942.9650 950.0434 951.2636 953.0547 1005.1709 1007.3295 1010.0544 1102.5832 1107.9594 1108.7586 1181.6545 1189.3275 1201.9468 1213.6307 1214.7082 1217.9381 1230.4406 1241.7197 1249.8371 1260.6346 1286.3029 1288.0132 1292.8959 1393.2389 1408.9074 1412.8833 1419.8877 1421.1750 1435.0553 1439.1487 1454.0308 1651.1882 1652.4945 1652.9145 3011.9949 3036.9153 3037.8615 3091.0670 3091.1390 3091.4200 3103.5437 3109.1555 3109.9165 3120.4416 3123.9044 3124.9818 3202.2789 3202.3946 3203.2492 4.4406 4.5365 3.9182 4.2423 5.7460 5.3613 2.4474 2.3701 2.7291 8.1709 3.8538 4.2063 12.9431 9.5672 3.3768 4.1938 4.1254 2.8569 2.7340 3.1868 3.9483 4.5469 2.4978 2.3471 4.5313 9.7386 4.8458 2.4670 2.4675 2.9361 11.8883 11.7206 2.2002 2.1524 2.2211 12.1231 9.3194 11.9470 1.4941 1.5565 1.5100 7.6690 2.0319 2.0444 2.1592 1.3408 1.3259 1.3267 1.1448 1.1369 1.1405 1.5034 1.5668 1.5569 7.6668 7.7134 8.2090 1.3532 1.3622 1.3804 2.3314 1.2046 1.2391 1.9851 1.2223 1.2191 1.2168 8.2818 1.1621 1.3822 3.3331 1.1745 1.1817 1.2011 1.1338 4.5086 4.5805 4.5543 1.0607 1.0577 1.0576 1.0604 1.0603 1.0609 1.1003 1.0992 1.0991 1.0978 1.1018 1.1020 1.1146 1.1146 1.1145 0.0011 0.0016 0.0021 0.0026 0.0053 0.0063 0.0096 0.0116 0.0145 0.0774 0.0395 0.0479 0.1781 0.1461 0.0700 0.0950 0.1426 0.1244 0.1341 0.1783 0.3191 0.3789 0.2304 0.2260 0.5201 1.1713 0.7122 0.4543 0.4564 0.5589 2.5693 2.5630 0.6334 0.6264 0.6506 4.3478 3.3872 4.3949 0.6635 0.6937 0.7011 3.6404 1.0441 1.0522 1.1312 0.7130 0.7069 0.7100 0.6815 0.6797 0.6856 1.0768 1.1332 1.1277 6.3074 6.4283 6.9874 1.1743 1.1843 1.2065 2.0796 1.0943 1.1404 1.8587 1.1916 1.1916 1.1984 9.4716 1.3591 1.6256 3.9592 1.3976 1.4338 1.4656 1.4123 7.2424 7.3696 7.3311 5.6694 5.7473 5.7505 5.9693 5.9695 5.9736 6.2445 6.2605 6.2630 6.2978 6.3353 6.3403 6.7344 6.7347 6.7379 0.4852 0.0287 0.0616 0.0292 0.7371 0.7392 1.0885 0.0522 1.1765 0.5043 0.0511 0.3572 0.1400 0.2583 0.2691 3.0326 12.6154 6.1609 1.4918 0.9563 1.9509 4.6912 3.2920 0.2291 1.5255 2.0126 6.9045 16.1311 3.0931 12.6024 0.9043 0.0045 1.9378 51.5676 26.6230 9.4764 105.7640 227.2636 23.3524 0.8979 15.9073 1.4812 4.5301 6.0445 4.5705 70.1533 74.9212 78.3625 11.3238 12.9635 9.7612 5.9564 2.1895 1.0817 285.6305 216.8487 194.1210 1.4946 21.1894 0.1502 3.7153 14.8658 4.9768 5.2289 5.6655 4.9024 0.8746 759.4017 71.9489 335.3870 985.8812 7.5198 25.6380 1.4096 14.0711 9.6106 6.6073 6.5450 45.2982 13.9888 13.7135 11.1657 9.0460 9.4217 3.1604 1.4282 0.4575 14.0938 0.2631 9.9793 0.0194 37.9549 24.1945 16 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.10 -0.02 0.02 0.04 -0.02 0.02 0.04 -0.02 0.03 0.08 -0.02 0.03 0.07 -0.02 0.02 0.03 -0.02 0.03 0.08 -0.02 0.02 0.05 -0.02 0.02 0.04 -0.02 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.00 0.00 0.14 -0.07 -0.11 0.07 -0.01 -0.10 -0.06 -0.02 0.00 0.13 -0.14 -0.29 0.11 -0.04 -0.18 -0.08 -0.03 0.00 -0.15 0.01 -0.07 -0.02 0.04 0.12 -0.07 -0.02 -0.11 -0.07 0.00 -0.05 -0.02 0.01 0.01 -0.02 0.01 -0.02 0.28 -0.06 -0.04 0.11 0.00 -0.06 -0.06 -0.03 -0.01 0.25 -0.19 -0.37 -0.01 -0.14 -0.36 0.18 -0.05 -0.21 0.07 -0.06 -0.23 -0.10 -0.05 0.00 -0.08 -0.03 0.01 0.03 0.02 -0.02 0.02 -0.02 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