Gaussian 09 GINC-KIMIK2020 CBGUSER 000292938 EM64L-G09RevD.01 24-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 246.15409999999986 0 1 AuxInfo=1/0/N:12,11,17,18,14,10,13,7,6,15,9,8,19,16,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s13;s1s2s8;s14;s15s17;s3s4s15;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1878.inp" -scrdir="/scratch/" chk=000292938.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292938 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 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 16 31 16 19 32 19 6 7 9 8 11 10 12 10 16 13 14 20 21 22 23 24 25 26 15 27 17 28 18 19 18 29 30 1.3828 0.9939 1.2173 1.3782 0.9971 1.2092 1.4047 1.4325 1.4382 1.4036 1.4728 1.3817 1.4755 1.4382 1.4455 1.4027 1.4075 1.0748 1.0997 1.0995 1.1128 1.102 1.1018 1.0999 1.4022 1.0957 1.3957 1.0919 1.4017 1.4825 1.3985 1.0914 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 19 6 6 7 5 5 8 5 5 10 6 6 10 5 5 13 7 7 8 6 6 6 21 21 22 7 7 7 24 24 25 9 9 15 9 9 17 13 13 18 1 1 2 14 14 18 15 15 17 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 31 32 7 9 9 8 11 11 10 12 12 10 16 16 13 14 14 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 17 28 28 18 19 19 2 8 8 18 29 29 17 30 30 4 15 15 111.5815 112.119 109.1052 125.6699 125.2246 107.0021 123.9404 129.0531 107.3599 122.5009 130.1383 108.3662 125.1096 126.5226 119.5146 119.7177 120.7672 108.1659 127.789 124.045 112.4497 112.835 110.1834 107.9446 106.0883 106.9715 110.9303 111.6781 112.7627 106.7772 106.8341 107.539 118.84 120.9595 120.2003 119.4688 120.1099 120.4203 120.8271 117.8228 121.3501 118.1785 112.1592 129.6623 120.4632 119.7615 119.7747 119.6308 119.7026 120.6665 119.4969 111.3748 129.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 10 10 10 6 6 16 16 6 6 10 10 5 5 14 14 5 5 13 13 9 9 27 27 9 9 28 28 13 13 19 19 13 13 18 18 14 14 29 29 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 16 16 19 19 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 2 8 4 15 8 11 8 11 10 12 10 12 13 14 13 14 10 16 10 16 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 26 7 20 7 20 1 2 1 2 15 27 15 27 17 28 17 28 18 19 18 19 18 29 18 29 17 30 17 30 3 4 3 4 15 30 15 30 0.19 -179.7558 0.2296 -179.914 0.0734 -179.221 179.869 0.5745 -0.2118 -179.9047 179.9915 0.2987 -119.5521 60.6944 60.2114 -119.5421 0.0876 -179.4691 179.3339 -0.2228 -72.5958 49.7952 169.2825 108.273 -129.336 -9.8487 0.2618 -179.8018 179.923 -0.1407 158.4245 -82.5894 38.6405 -21.192 97.7941 -140.976 -0.2217 179.8389 179.327 -0.6123 -179.2518 0.8102 1.2717 -178.6662 -179.6274 0.5263 0.1234 -179.7229 -179.905 0.4621 0.3447 -179.2882 -0.4876 179.482 179.3598 -0.6705 -0.4562 179.8092 179.1755 -0.5591 0.3806 -179.6378 -179.588 0.3936 175.9334 -4.2277 -4.0971 175.7418 0.0988 -179.8826 179.8333 -0.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8645 LenP2D= 28432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00533 0.01060 0.01193 0.01341 0.01446 0.01516 0.01540 0.01714 0.01730 0.01792 0.01897 0.01931 0.01980 0.02011 0.02043 0.02063 0.02082 0.02084 0.02099 0.02110 0.02130 0.03403 0.05787 0.05984 0.07125 0.07179 0.07541 0.07572 0.14318 0.15827 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16010 0.16035 0.16075 0.16146 0.16466 0.21996 0.23449 0.23574 0.23813 0.24208 0.24743 0.24981 0.24996 0.24999 0.25031 0.25032 0.25187 0.25704 0.25870 0.28603 0.32313 0.33486 0.33514 0.33693 0.33706 0.33775 0.34174 0.34330 0.34542 0.34606 0.34664 0.35253 0.35728 0.36801 0.37063 0.39633 0.40102 0.40668 0.41317 0.41643 0.42253 0.44099 0.44860 0.45318 0.45829 0.46582 0.47773 0.48251 0.48575 0.49257 0.51096 0.89222 0.98426 RFO step: Lambda=-1.42843224D-07. 1 2 3 0.00236011 0.00000280 0.00000000 0.00000240 0.00000018 0.00000018 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 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.67108 1.88010 2.38622 2.65069 1.87957 2.37013 2.65097 2.69547 2.72151 2.67001 2.83666 2.62566 2.83877 2.73402 2.75672 2.66452 2.67823 2.05464 2.09178 2.08989 2.08024 2.08300 2.09062 2.09130 2.67761 2.06834 2.66887 2.06903 2.67982 2.81464 2.66614 2.06871 2.06565 1.87919 1.90063 1.92403 2.18037 2.17878 1.85891 2.14999 2.27342 1.86581 2.13991 2.27671 1.88743 2.18462 2.21105 2.09533 2.09309 2.09475 1.88856 2.20563 2.18898 1.96165 1.94883 1.89457 1.87198 1.87719 1.90784 1.90284 1.97063 1.95705 1.87671 1.88183 1.87112 2.09077 2.11120 2.08111 2.09422 2.08246 2.10643 2.10014 2.05417 2.12885 2.09919 1.95138 2.23261 2.10049 2.08867 2.09396 2.08589 2.08286 2.11443 2.12623 1.96335 2.19360 0.00079 -3.13951 0.00158 -3.14132 0.00013 -3.10096 -3.13831 0.04378 -0.00506 -3.10898 3.13339 0.02947 -2.02264 1.12559 1.12256 -2.01240 0.00468 -3.12367 3.10186 -0.02649 -1.27561 0.82906 2.93341 1.91687 -2.26165 -0.15730 0.00783 -3.12796 3.10772 -0.02807 3.00802 -1.19049 0.92548 -0.08621 1.99847 -2.16875 -0.00794 3.12792 3.12017 -0.02716 3.12993 -0.01025 0.00402 -3.13616 -3.12868 0.02795 0.00627 -3.12028 3.14133 0.01316 0.00636 -3.12180 -0.01255 3.13460 3.11427 -0.02176 -0.01286 3.14046 3.11512 -0.01475 0.00612 -3.13738 -3.14128 -0.00159 3.12444 -0.01852 -0.01150 3.12872 0.00660 -3.13305 3.13644 -0.00322 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00007 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00002 0.00010 0.00019 0.00002 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00009 0.00004 0.00007 0.00001 0.00020 0.00004 0.00001 0.00005 0.00003 0.00004 -0.00003 0.00004 -0.00003 0.00005 0.00002 0.00002 0.00005 0.00002 0.00002 0.00018 0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00003 -0.00008 0.00005 -0.00001 -0.00006 0.00008 -0.00003 0.00007 -0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00003 -0.00003 -0.00006 -0.00002 -0.00010 0.00017 0.00005 -0.00004 0.00002 0.00001 0.00009 -0.00004 -0.00004 0.00006 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00009 0.00014 -0.00005 -0.00009 0.00002 0.00000 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0.00351 0.00299 0.00308 0.00305 0.00141 0.00025 0.00098 -0.00019 0.00097 0.00077 0.00148 0.00128 -0.00019 -0.00027 -0.00012 -0.00020 0.00012 0.00011 0.00005 0.00005 0.00007 -0.00022 0.00015 -0.00014 0.00008 0.00006 0.00008 0.00007 0.00006 0.00017 0.00036 0.00047 -0.00192 -0.00173 -0.00221 -0.00202 -0.00013 -0.00025 -0.00012 -0.00023 2.67120 1.88014 2.38628 2.65099 1.87962 2.37012 2.65099 2.69528 2.72148 2.66998 2.83677 2.62571 2.83883 2.73405 2.75678 2.66454 2.67819 2.05465 2.09176 2.08995 2.08019 2.08297 2.09061 2.09137 2.67761 2.06835 2.66891 2.06906 2.67983 2.81468 2.66614 2.06871 2.06565 1.87903 1.90047 1.92410 2.18030 2.17878 1.85884 2.14988 2.27362 1.86583 2.13979 2.27683 1.88748 2.18456 2.21106 2.09531 2.09313 2.09473 1.88849 2.20567 2.18900 1.96151 1.94871 1.89448 1.87183 1.87775 1.90782 1.90263 1.97068 1.95701 1.87688 1.88191 1.87109 2.09079 2.11112 2.08117 2.09423 2.08246 2.10642 2.10014 2.05411 2.12892 2.09920 1.95138 2.23260 2.10049 2.08866 2.09397 2.08588 2.08287 2.11443 2.12620 1.96329 2.19369 0.00115 -3.13933 0.00118 -3.14154 0.00003 -3.10148 -3.13896 0.04271 -0.00408 -3.10837 3.13492 0.03063 -2.02028 1.12788 1.12428 -2.01074 0.00389 -3.12403 3.10153 -0.02640 -1.27226 0.83202 2.93621 1.91970 -2.25920 -0.15501 0.00639 -3.12822 3.10668 -0.02793 3.01146 -1.18695 0.92899 -0.08322 2.00155 -2.16570 -0.00652 3.12817 3.12114 -0.02735 3.13090 -0.00948 0.00550 -3.13488 -3.12887 0.02768 0.00615 -3.12049 3.14144 0.01327 0.00641 -3.12175 -0.01248 3.13438 3.11442 -0.02190 -0.01278 3.14052 3.11520 -0.01469 0.00618 -3.13721 -3.14092 -0.00112 3.12252 -0.02025 -0.01371 3.12671 0.00647 -3.13330 3.13632 -0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.009568 0.002360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.020372e-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 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 16 31 16 19 32 19 6 7 9 8 11 10 12 10 16 13 14 20 21 22 23 24 25 26 15 27 17 28 18 19 18 29 30 1.4135 0.9949 1.2627 1.4027 0.9946 1.2542 1.4028 1.4264 1.4402 1.4129 1.5011 1.3894 1.5022 1.4468 1.4588 1.41 1.4173 1.0873 1.1069 1.1059 1.1008 1.1023 1.1063 1.1067 1.4169 1.0945 1.4123 1.0949 1.4181 1.4894 1.4109 1.0947 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 A52 A53 16 19 6 6 7 5 5 8 5 5 10 6 6 10 5 5 13 7 7 8 6 6 6 21 21 22 7 7 7 24 24 25 9 9 15 9 9 17 13 13 18 1 1 2 14 14 18 15 15 17 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 31 32 7 9 9 8 11 11 10 12 12 10 16 16 13 14 14 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 17 28 28 18 19 19 2 8 8 18 29 29 17 30 30 4 15 15 107.6699 108.8983 110.239 124.9259 124.8349 106.5077 123.1854 130.2574 106.9029 122.6081 130.446 108.1417 125.1694 126.684 120.0533 119.9253 120.0203 108.2067 126.3731 125.4193 112.3942 111.6599 108.5508 107.2567 107.555 109.3113 109.0249 112.9087 112.1307 107.5276 107.8208 107.2071 119.7923 120.9631 119.2391 119.9898 119.3159 120.6898 120.3294 117.6955 121.9743 120.2749 111.8061 127.919 120.3494 119.6722 119.9751 119.5128 119.3393 121.1478 121.8242 112.4915 125.6842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 10 10 10 6 6 16 16 6 6 10 10 5 5 14 14 5 5 13 13 9 9 27 27 9 9 28 28 13 13 19 19 13 13 18 18 14 14 29 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 16 16 19 19 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 2 8 4 15 8 11 8 11 10 12 10 12 13 14 13 14 10 16 10 16 21 22 23 21 22 23 8 20 8 20 24 25 26 24 25 26 7 20 7 20 1 2 1 2 15 27 15 27 17 28 17 28 18 19 18 19 18 29 18 29 17 30 17 30 3 4 3 4 15 30 15 0.0454 -179.8805 0.0904 -179.9846 0.0076 -177.6721 -179.8121 2.5082 -0.29 -178.1316 179.5299 1.6882 -115.8885 64.4916 64.3177 -115.3022 0.2683 -178.9733 177.7237 -1.518 -73.0871 47.5014 168.0719 109.8285 -129.5831 -9.0125 0.4486 -179.2189 178.0594 -1.6081 172.3467 -68.21 53.0259 -4.9393 114.5039 -124.2601 -0.4547 179.2168 178.7724 -1.5562 179.3317 -0.5872 0.2303 -179.6886 -179.2601 1.6013 0.3594 -178.7791 179.9847 0.7541 0.3647 -178.866 -0.719 179.5995 178.4345 -1.247 -0.7369 179.9349 178.4831 -0.8452 0.3505 -179.7586 -179.982 -0.091 179.0171 -1.0614 -0.6588 179.2627 0.3784 -179.5106 179.7046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:12,11,17,18,14,10,13,7,6,15,9,8,19,16,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s13;s1s2s8;s14;s15s17;s3s4s15;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232398 0.000000 10.482880 9.992577 0.000000 9.237239 9.067766 2.236692 0.000000 4.566938 4.370636 6.072495 5.237214 0.000000 3.687257 3.037112 7.108648 6.313264 1.404705 0.000000 4.172250 4.692259 6.752732 5.596907 1.432454 2.311343 0.000000 2.347221 2.411969 8.219523 7.164915 2.257477 1.403564 2.283993 0.000000 5.987316 5.560241 4.777477 4.315493 1.438240 2.529399 2.548931 3.653188 0.000000 2.825929 3.722433 8.022856 6.778857 2.267590 2.304491 1.381659 1.438250 3.656471 0.000000 4.518564 3.091283 7.227755 6.748227 2.540183 1.472799 3.728287 2.596908 3.066159 3.748035 0.000000 5.396654 6.147739 6.386469 5.142974 2.549555 3.717936 1.475476 3.736026 3.055595 2.591202 5.057348 0.000000 6.855982 6.542077 3.650465 2.916801 2.454386 3.586022 3.189851 4.593235 1.402740 4.402261 4.097582 3.255687 0.000000 6.717090 6.033955 4.970863 5.118035 2.461019 3.188012 3.612290 4.417133 1.407500 4.609245 3.290150 4.091438 2.443094 0.000000 8.215622 7.758240 2.363632 2.433615 3.731033 4.801072 4.515694 5.917635 2.414806 5.769115 5.053647 4.387577 1.402174 2.799175 0.000000 1.382770 1.217301 9.525652 8.458824 3.657782 2.528506 3.683991 1.445528 4.998324 2.575411 3.163112 5.094105 5.945590 5.637306 7.248375 0.000000 8.096752 7.332643 4.115061 4.847110 3.735276 4.510911 4.821590 5.779849 2.421152 5.925886 4.425037 5.037314 2.811729 1.395730 2.420534 6.995130 0.000000 8.766606 8.108458 2.716919 3.660889 4.235486 5.182031 5.194977 6.421806 2.797252 6.420148 5.195148 5.166801 2.438302 2.425496 1.401723 7.707320 1.398492 0.000000 9.233512 8.878806 1.378234 1.209187 4.924602 6.002487 5.509332 7.020361 3.758717 6.757354 6.290291 5.161433 2.470706 4.281372 1.482511 8.339280 3.789952 2.514948 0.000000 2.620962 4.129503 8.879410 7.500680 3.317013 3.331899 2.209993 2.225895 4.667223 1.074800 4.735347 3.004339 5.318874 5.623278 6.684534 2.912923 6.925886 7.388827 7.584644 0.000000 5.125914 3.657984 7.371859 7.190539 2.974730 2.148363 4.209296 3.260008 3.245709 4.332246 1.099699 5.450055 4.440537 2.989669 5.215377 3.799359 4.059674 5.064406 6.570064 5.317739 0.000000 5.342539 3.911721 6.521048 6.100029 2.839543 2.152884 4.140465 3.371134 2.972997 4.374823 1.099502 5.332339 3.704893 3.266954 4.514992 4.010352 4.160603 4.713363 5.639332 5.390691 1.778566 0.000000 4.141184 2.308093 8.227002 7.659001 3.437444 2.130362 4.423467 2.747541 4.141449 4.114110 1.112809 5.841935 5.112995 4.391437 6.101141 2.765296 5.509639 6.275908 7.275228 4.969701 1.768031 1.778073 0.000000 5.383377 6.491048 7.369251 6.077404 3.434405 4.423708 2.133819 4.133958 4.093265 2.786462 5.839369 1.102014 4.353994 5.025950 5.446692 5.349014 5.996520 6.183433 6.164010 2.807728 6.211053 6.236942 6.527678 0.000000 5.908181 6.643812 5.954539 4.419387 3.036880 4.212861 2.142898 4.281491 3.354307 3.185534 5.485201 1.101797 3.095103 4.562342 4.181089 5.613348 5.352784 5.201770 4.664877 3.544576 6.009595 5.571753 6.259566 1.768997 0.000000 6.204429 6.753622 5.867292 4.951876 2.776102 4.087222 2.154652 4.373873 2.824594 3.406225 5.274461 1.099865 3.041082 3.590547 3.921241 5.777422 4.364110 4.509630 4.776813 3.921949 5.476274 5.509670 6.183068 1.768099 1.775963 0.000000 6.644116 6.546846 4.018286 2.628850 2.693104 3.776226 3.069322 4.543268 2.179368 4.195337 4.472328 3.030985 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85946 0.94778 0.88024 1.00034 1.23683 1.23103 0.21958 0.46899 0.46587 1.13242 0.85927 0.96755 0.84285 1.27449 1.06085 1.08284 0.42983 0.28146 0.32688 1.13229 0.85946 0.94763 0.88149 1.00466 1.25800 1.20631 0.22180 0.50919 0.42542 1.13245 0.85922 0.97241 0.83955 1.30271 1.03063 1.07778 0.44835 0.36167 0.19202 1.15919 0.83097 0.82232 0.76612 0.97346 1.05065 1.06259 0.11704 0.26438 0.30171 1.17436 0.81398 0.75975 0.31214 0.84579 0.84870 0.87119 0.01557 0.05124 0.06515 1.17436 0.81415 0.75950 0.27723 0.91380 0.84076 0.81944 -0.05291 0.03418 0.05202 1.17420 0.81402 0.74448 0.42217 0.89053 0.88808 0.88743 -0.02043 0.05543 0.07038 1.17434 0.81404 0.76321 0.32841 0.82683 0.82619 0.93885 -0.10221 0.19477 -0.20783 1.17428 0.81404 0.74193 0.57071 0.91986 0.86359 0.86811 0.11061 0.19969 0.22847 1.17411 0.81432 0.72010 0.71634 0.96248 0.90435 0.90054 0.25397 0.18770 0.17090 1.17413 0.81433 0.72234 0.71248 0.92766 0.90931 0.92362 0.21187 0.19663 0.21242 1.17435 0.81388 0.75266 0.58303 0.92119 0.75494 0.95205 0.12132 0.20278 0.23290 1.17438 0.81400 0.75786 0.53846 0.94421 0.75827 0.91999 0.11824 0.22033 0.13524 1.17430 0.81393 0.75639 0.42565 0.91362 0.80846 0.91240 -0.12122 0.22039 -0.17301 1.17453 0.81377 0.80364 0.20503 0.89163 0.81543 0.78208 0.13801 0.14644 0.14115 1.17437 0.81409 0.75570 0.52191 0.91905 0.76364 0.94285 -0.06177 0.22908 0.13716 1.17438 0.81399 0.75466 0.57762 0.96556 0.74514 0.90807 0.16351 0.20040 0.04092 1.17454 0.81382 0.80814 0.19115 0.83840 0.74870 0.89720 0.11667 0.16524 0.13319 0.51637 0.19142 0.51099 0.25933 0.50931 0.25102 0.49613 0.20222 0.50823 0.24359 0.51030 0.25124 0.51003 0.25080 0.50743 0.19714 0.51419 0.21619 0.51613 0.24164 0.50980 0.20447 0.47295 0.15050 0.46819 0.14378 -3.7430 1.6936 1.4880 4.3695 -100.8640 -111.2945 -108.7078 4.6928 -8.2428 0.5293 6.0915 -4.3391 -1.7524 4.6928 -8.2428 0.5293 -75.5240 -17.4468 36.0446 -14.1838 -6.1241 -37.2431 -2.6150 6.9159 -12.9215 5.4648 -4791.4808 -695.1927 -1102.5563 213.8605 -86.2470 112.8842 111.3569 -207.5798 127.1700 -1239.7403 -1270.2083 -296.8191 135.3201 -54.8670 22.0261 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 0 246.15409999999986 AuxInfo=1/0/N:12,11,17,18,14,10,13,7,6,15,9,8,19,16,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s13;s1s2s8;s14;s15s17;s3s4s15;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322080 0.000000 10.566622 10.040192 0.000000 9.176575 8.954317 2.322922 0.000000 4.593802 4.387251 6.144155 5.202965 0.000000 3.730214 3.052786 7.158894 6.223844 1.402831 0.000000 4.207755 4.738446 6.821680 5.599553 1.426381 2.320973 0.000000 2.378634 2.446761 8.283205 7.096841 2.256244 1.412909 2.297797 0.000000 6.016104 5.565405 4.850676 4.298284 1.440159 2.520973 2.540751 3.652280 0.000000 2.852223 3.775501 8.094751 6.759186 2.262202 2.315698 1.389438 1.446779 3.653207 0.000000 4.606843 3.119951 7.225560 6.582717 2.554690 1.501098 3.757135 2.644007 3.050373 3.791883 0.000000 5.455738 6.223703 6.466946 5.235771 2.569162 3.750740 1.502213 3.777063 3.059894 2.625888 5.100981 0.000000 6.887120 6.533152 3.702972 2.889322 2.469022 3.568944 3.223293 4.598740 1.410004 4.429844 4.032479 3.331483 0.000000 6.767642 6.068444 5.045817 5.124095 2.473689 3.212364 3.589131 4.434085 1.417256 4.600897 3.335848 4.043342 2.448732 0.000000 8.266279 7.766411 2.405082 2.443541 3.764305 4.807655 4.554701 5.942459 2.445633 5.808151 5.008742 4.448583 1.416930 2.823091 0.000000 1.413476 1.262731 9.593169 8.374557 3.670193 2.549276 3.711303 1.458794 5.010018 2.596718 3.223703 5.149266 5.953703 5.675424 7.277228 0.000000 8.162632 7.372408 4.189376 4.885499 3.765981 4.544275 4.821581 5.811976 2.450348 5.938648 4.458723 5.008885 2.828638 1.412306 2.443917 7.045837 0.000000 8.832355 8.136766 2.778572 3.710584 4.273776 5.207555 5.219452 6.456873 2.833643 6.452281 5.189357 5.182711 2.459274 2.449225 1.418101 7.753824 1.410858 0.000000 9.270517 8.866368 1.402684 1.254219 4.955648 5.996872 5.560427 7.037351 3.789284 6.802471 6.216709 5.257769 2.487546 4.311846 1.489446 8.352834 3.824534 2.542917 0.000000 2.664705 4.222423 8.952064 7.494771 3.318981 3.361769 2.214609 2.258018 4.667656 1.087268 4.803322 3.020788 5.354739 5.611662 6.728383 2.962156 6.934285 7.420541 7.638391 0.000000 5.237448 3.693593 7.355489 7.038897 2.994375 2.178217 4.245466 3.316753 3.224283 4.386989 1.106920 5.491146 4.371957 3.019269 5.157188 3.874568 4.067251 5.033522 6.489418 5.396249 0.000000 5.423858 3.964317 6.463792 5.852419 2.823365 2.168372 4.129856 3.405451 2.921561 4.390807 1.105923 5.331027 3.575082 3.303612 4.410422 4.074092 4.182966 4.672840 5.494933 5.429988 1.781753 0.000000 4.219772 2.330034 8.206593 7.455685 3.424189 2.125211 4.428647 2.769610 4.108292 4.135230 1.100816 5.867380 5.029639 4.424706 6.039978 2.813490 5.537073 6.260615 7.178217 5.023285 1.781047 1.800018 0.000000 5.375100 6.533635 7.446741 6.109335 3.453902 4.444025 2.133356 4.135514 4.129330 2.764427 5.886486 1.102278 4.411930 5.066156 5.518833 5.356191 6.059730 6.258858 6.239162 2.738740 6.303687 6.218279 6.540380 0.000000 6.107540 6.788989 5.783491 4.329889 2.978484 4.222178 2.185042 4.385305 3.175905 3.329147 5.461964 1.106309 2.955628 4.319458 3.990224 5.759742 5.087607 4.956798 4.529832 3.734823 5.949973 5.476999 6.255171 1.781420 0.000000 6.169530 6.776296 6.225619 5.371754 2.870035 4.140822 2.175756 4.372792 2.992742 3.368170 5.363246 1.106666 3.375409 3.635605 4.248567 5.770304 4.466761 4.732883 5.171222 3.825072 5.541564 5.605708 6.234299 1.785042 1.781292 0.000000 6.672061 6.524701 4.047474 2.557704 2.712073 3.748653 3.141513 4.549510 2.184965 4.249169 4.378382 3.188825 1.094519 3.447280 2.172720 5.865142 3.922864 3.444400 2.668822 5.069409 4.942450 3.899782 5.246832 4.162704 2.557505 3.546280 0.000000 6.421153 5.656754 6.116275 6.195337 2.687900 3.101564 3.740338 4.219535 2.174147 4.521431 3.170371 4.372840 3.435328 1.094883 3.917766 5.328344 2.184450 3.444489 5.406278 5.499768 2.586598 3.459296 4.168330 5.278657 4.881872 3.931188 4.347115 0.000000 8.846676 7.942930 4.835501 5.848497 4.644620 5.288097 5.698566 6.549950 3.440386 6.749508 5.053703 5.895683 3.923334 2.173415 3.437899 7.704492 1.094714 2.175371 4.714083 7.734298 4.450232 4.857670 6.081547 6.902372 6.065457 5.246132 5.017569 2.513104 0.000000 9.922094 9.173075 2.413076 4.013121 5.366753 6.280322 6.287193 7.545414 3.926614 7.537870 6.170010 6.152312 3.443708 3.446176 2.173687 8.829117 2.186497 1.093093 2.759947 8.494997 5.956323 5.593145 7.221669 7.206743 5.861913 5.643720 4.336741 4.357954 2.523236 0.000000 0.994908 2.356385 11.419453 10.035173 5.476570 4.483588 5.184335 3.224378 6.874644 3.841317 5.143300 6.450008 7.760295 7.568864 9.125706 1.959965 8.958244 9.663029 10.132186 3.634166 5.745020 5.971303 4.569288 6.358675 7.090433 7.153270 7.549009 7.168597 9.602002 10.746228 0.000000 11.223349 10.758796 0.994628 2.389457 6.908283 7.924939 7.499710 8.995307 5.685172 8.756606 8.020737 7.072200 4.439950 5.991493 3.261061 10.293594 5.180031 3.769802 1.964829 9.567462 8.224343 7.216112 8.965398 7.997294 6.283022 6.901409 4.591700 7.071803 5.826218 3.375162 12.075899 0.000000 0.8245737 0.1780445 0.1667439 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8633 LenP2D= 28342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.17D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.427386301995 -895.563445876682 -0.136059574688 -895.682006588174 -0.118560711492 -894.926841150320 0.755165437854 -895.772984604624 -0.846143454304 -895.831572143324 -0.058587538699 -895.842896651277 -0.011324507954 -895.843249267574 -0.000352616297 -895.843262264890 -0.000012997316 -895.843274390348 -0.000012125457 -895.843288366373 -0.000013976026 -895.843288380996 -0.000000014622 -895.843288647153 -0.000000266157 -895.843288739051 -0.000000091898 -895.843288767453 -0.000000028403 -895.843288768532 -0.000000001079 -895.843288768563 -0.000000000031 -895.843288768551 0.000000000013 -895.843288769 18 8.924655773685e+02 -4.805904534068e+03 1.661035028779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47262075e+00 6.66297640e-01 5.85437185e-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 8 8 8 8 7 6 6 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 0.013505888 0.020795731 -0.022317426 0.009184006 -0.053706143 0.046846772 -0.025180762 -0.001098371 0.017620538 0.022350323 -0.007587171 -0.067898986 0.007634442 0.001806778 -0.003647618 -0.000526774 0.006905393 -0.005526628 0.001246275 -0.007008007 0.007620949 -0.005905651 0.002401142 -0.001136286 0.012541663 -0.000219833 -0.004281224 0.000115396 -0.003390140 0.003566366 0.006040927 -0.017687931 0.010997031 -0.006792954 0.010237295 -0.008128668 0.005433139 0.000436285 -0.004736438 0.007784638 0.000879958 0.002724730 -0.003488837 -0.001783787 -0.009810794 -0.006290671 0.030302873 -0.026309443 -0.005350886 0.001026526 0.010362948 -0.011683965 0.000011915 0.007293232 -0.012035454 0.005769809 0.047071324 0.004191295 0.005780515 -0.005828456 -0.002593980 0.001101271 0.004460682 -0.005246189 -0.000730346 -0.000522313 -0.004103810 0.006074290 -0.002569579 0.002035667 -0.000891992 -0.000019095 -0.003577072 0.000053837 -0.003044895 -0.003040553 0.000804596 0.002037408 -0.000742540 -0.000391169 0.001106928 0.001876631 0.000786568 -0.000080870 -0.000525668 0.000575534 0.002198274 0.001130173 -0.000097802 -0.001251708 -0.004058378 -0.002210980 0.002998174 0.006073683 0.001053354 0.000205071 0.067898986 0.013885362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.855541053209 -895.855592006858 -0.000050953649 -895.855590750479 0.000001256380 -895.855592435134 -0.000001684655 -895.855592466258 -0.000000031124 -895.855592502454 -0.000000036196 -895.855592504218 -0.000000001764 -895.855592504350 -0.000000000132 -895.855592504370 -0.000000000019 -895.855592504349 0.000000000021 -895.855592504 10 8.916490702792e+02 -4.783529226045e+03 1.650312021944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824884 -18.791297 -18.779735 -18.745719 -14.062585 -10.053454 -10.022351 -9.977440 -9.952386 -9.949503 -9.942293 -9.940118 -9.939527 -9.939110 -9.938689 -9.907071 -9.904384 -9.895820 -9.892996 -1.030259 -0.994595 -0.949649 -0.919488 -0.912609 -0.815540 -0.753438 -0.724114 -0.716095 -0.690784 -0.662456 -0.627595 -0.620465 -0.589695 -0.568674 -0.554722 -0.530033 -0.513993 -0.472769 -0.457723 -0.452000 -0.443208 -0.422358 -0.420338 -0.414735 -0.411996 -0.400472 -0.396513 -0.387581 -0.377299 -0.374130 -0.369005 -0.362760 -0.357359 -0.351808 -0.351720 -0.343575 -0.336518 -0.329596 -0.320674 -0.316457 -0.290734 -0.263340 -0.260278 -0.256501 -0.249103 -0.220501 -0.216839 -0.188269 -0.109207 -0.074485 -0.054910 -0.021301 0.000210 0.026189 0.054905 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0013 2.0072 1.5316 4.7313 -102.2302 -111.6281 -109.0970 4.7638 -8.1104 0.3751 5.4216 -3.9763 -1.4452 4.7638 -8.1104 0.3751 -82.4166 -12.0903 35.3626 -15.0006 -5.7324 -40.5629 -7.4853 11.7581 -11.9261 6.6422 -4910.4283 -760.6027 -1091.0642 203.6999 -56.2418 98.6929 96.1681 -190.7181 108.1696 -1259.3410 -1260.3572 -304.5030 132.7470 -58.5716 9.7187 0 -895.8555925 5.394E-9 2.743E-5 4.0308111,-2.9563096,-1.0745015,3.5418,-6.0298915,0.2788515 C01 [X(C14H13N1O4)] -1.5742398 0.7896891 0.6025737 @ 0.000000452 0.000009836 0.000021532 0.000016581 0.000042610 -0.000029552 -0.000006069 -0.000019379 -0.000006332 -0.000051230 0.000005899 0.000066262 0.000013974 0.000061547 -0.000016612 0.000022442 -0.000044864 -0.000011939 0.000030891 0.000044590 0.000075806 0.000065067 -0.000003942 0.000030258 -0.000044780 -0.000001364 -0.000013527 -0.000001192 -0.000048098 -0.000078307 0.000005913 0.000010202 0.000043399 -0.000025462 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AuxInfo=1/0/N:12,11,17,18,14,10,13,7,6,15,9,8,19,16,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s13;s1s2s8;s14;s15s17;s3s4s15;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000292938 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:12,11,17,18,14,10,13,7,6,15,9,8,19,16,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s13;s1s2s8;s14;s15s17;s3s4s15;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3528.inp" -scrdir="/scratch/" chk=000292938-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 000292938 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 16 16 16 16 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000129 0.000043 0.164317 0.030552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.678221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.7124830285 216 508 216 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 246.15409999999986 AuxInfo=1/0/N:12,11,17,18,14,10,13,7,6,15,9,8,19,16,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s13;s1s2s8;s14;s15s17;s3s4s15;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322081 0.000000 10.566623 10.040193 0.000000 9.176576 8.954317 2.322923 0.000000 4.593803 4.387251 6.144156 5.202966 0.000000 3.730215 3.052786 7.158894 6.223844 1.402831 0.000000 4.207755 4.738446 6.821681 5.599553 1.426381 2.320973 0.000000 2.378634 2.446761 8.283205 7.096841 2.256244 1.412909 2.297797 0.000000 6.016104 5.565405 4.850676 4.298284 1.440159 2.520973 2.540751 3.652281 0.000000 2.852224 3.775502 8.094751 6.759185 2.262202 2.315698 1.389438 1.446780 3.653207 0.000000 4.606843 3.119951 7.225561 6.582718 2.554691 1.501099 3.757136 2.644007 3.050374 3.791884 0.000000 5.455738 6.223703 6.466947 5.235772 2.569162 3.750739 1.502213 3.777063 3.059894 2.625887 5.100982 0.000000 6.887121 6.533152 3.702973 2.889322 2.469022 3.568944 3.223293 4.598740 1.410004 4.429844 4.032480 3.331483 0.000000 6.767643 6.068444 5.045817 5.124095 2.473689 3.212363 3.589130 4.434085 1.417256 4.600897 3.335849 4.043342 2.448732 0.000000 8.266279 7.766411 2.405082 2.443542 3.764306 4.807655 4.554702 5.942459 2.445633 5.808151 5.008743 4.448584 1.416931 2.823091 0.000000 1.413476 1.262731 9.593170 8.374557 3.670194 2.549277 3.711303 1.458794 5.010018 2.596719 3.223703 5.149265 5.953703 5.675424 7.277228 0.000000 8.162632 7.372408 4.189377 4.885499 3.765981 4.544273 4.821580 5.811976 2.450348 5.938648 4.458724 5.008885 2.828638 1.412306 2.443917 7.045836 0.000000 8.832356 8.136767 2.778573 3.710585 4.273776 5.207554 5.219452 6.456874 2.833643 6.452282 5.189358 5.182711 2.459275 2.449224 1.418101 7.753824 1.410858 0.000000 9.270517 8.866368 1.402684 1.254219 4.955648 5.996872 5.560427 7.037351 3.789284 6.802470 6.216709 5.257769 2.487546 4.311846 1.489446 8.352834 3.824535 2.542918 0.000000 2.664705 4.222423 8.952064 7.494771 3.318981 3.361770 2.214609 2.258019 4.667656 1.087268 4.803322 3.020788 5.354739 5.611662 6.728383 2.962156 6.934285 7.420542 7.638391 0.000000 5.237449 3.693594 7.355489 7.038897 2.994375 2.178217 4.245466 3.316753 3.224283 4.386990 1.106921 5.491146 4.371957 3.019269 5.157188 3.874568 4.067251 5.033521 6.489417 5.396249 0.000000 5.423858 3.964316 6.463793 5.852419 2.823365 2.168372 4.129856 3.405450 2.921561 4.390808 1.105923 5.331026 3.575082 3.303612 4.410422 4.074091 4.182966 4.672840 5.494933 5.429989 1.781753 0.000000 4.219772 2.330034 8.206593 7.455685 3.424189 2.125210 4.428647 2.769609 4.108292 4.135230 1.100815 5.867379 5.029639 4.424706 6.039978 2.813489 5.537072 6.260615 7.178217 5.023284 1.781048 1.800018 0.000000 5.375101 6.533635 7.446741 6.109335 3.453901 4.444025 2.133356 4.135515 4.129330 2.764427 5.886486 1.102278 4.411930 5.066155 5.518833 5.356192 6.059729 6.258858 6.239161 2.738741 6.303687 6.218278 6.540379 0.000000 6.107540 6.788989 5.783491 4.329889 2.978483 4.222178 2.185043 4.385306 3.175905 3.329147 5.461964 1.106309 2.955628 4.319457 3.990225 5.759742 5.087606 4.956799 4.529832 3.734823 5.949973 5.476999 6.255171 1.781420 0.000000 6.169530 6.776296 6.225620 5.371754 2.870035 4.140822 2.175756 4.372792 2.992742 3.368169 5.363247 1.106667 3.375410 3.635605 4.248568 5.770304 4.466761 4.732883 5.171223 3.825072 5.541564 5.605708 6.234298 1.785042 1.781292 0.000000 6.672061 6.524701 4.047474 2.557704 2.712073 3.748653 3.141513 4.549510 2.184964 4.249169 4.378382 3.188825 1.094519 3.447279 2.172720 5.865141 3.922863 3.444401 2.668822 5.069409 4.942450 3.899781 5.246831 4.162704 2.557505 3.546280 0.000000 6.421154 5.656755 6.116275 6.195338 2.687900 3.101564 3.740338 4.219536 2.174148 4.521432 3.170372 4.372840 3.435329 1.094884 3.917766 5.328345 2.184449 3.444488 5.406278 5.499769 2.586598 3.459296 4.168330 5.278657 4.881872 3.931188 4.347115 0.000000 8.846676 7.942931 4.835501 5.848497 4.644620 5.288097 5.698566 6.549950 3.440386 6.749508 5.053703 5.895683 3.923335 2.173415 3.437898 7.704492 1.094714 2.175371 4.714083 7.734298 4.450232 4.857671 6.081547 6.902371 6.065457 5.246133 5.017569 2.513103 0.000000 9.922094 9.173075 2.413076 4.013122 5.366753 6.280321 6.287193 7.545414 3.926614 7.537870 6.170011 6.152312 3.443708 3.446176 2.173687 8.829117 2.186498 1.093093 2.759947 8.494997 5.956323 5.593146 7.221669 7.206742 5.861913 5.643721 4.336741 4.357954 2.523236 0.000000 0.994908 2.356384 11.419453 10.035173 5.476570 4.483589 5.184335 3.224378 6.874644 3.841318 5.143299 6.450008 7.760294 7.568864 9.125706 1.959964 8.958244 9.663029 10.132185 3.634166 5.745020 5.971302 4.569287 6.358675 7.090433 7.153270 7.549009 7.168597 9.602002 10.746227 0.000000 11.223350 10.758797 0.994628 2.389457 6.908283 7.924939 7.499711 8.995307 5.685172 8.756606 8.020737 7.072201 4.439950 5.991494 3.261061 10.293594 5.180031 3.769803 1.964830 9.567463 8.224344 7.216113 8.965398 7.997294 6.283022 6.901409 4.591701 7.071803 5.826218 3.375162 12.075899 0.000000 C14H13NO4 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 0 246.15409999999986 AuxInfo=1/0/N:12,11,17,18,14,10,13,7,6,15,9,8,19,16,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s7;s9;s9;s13;s1s2s8;s14;s15s17;s3s4s15;s10;s11;s11;s11;s12;s12;s12;s13;s14;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8245736 0.1780445 0.1667439 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= 9870 NPrTT= 51159 LenC2= 8633 LenP2D= 28342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.17D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.445727203877 -895.570142954040 -0.124415750163 -895.646392931495 -0.076249977455 -894.986616442840 0.659776488656 -895.805061088696 -0.818444645857 -895.849041059109 -0.043979970413 -895.855270346281 -0.006229287172 -895.855632686314 -0.000362340033 -895.855652959376 -0.000020273062 -895.855659416130 -0.000006456754 -895.855543652156 0.000115763974 -895.855543675779 -0.000000023623 -895.855543915211 -0.000000239432 -895.855544063049 -0.000000147838 -895.855544086266 -0.000000023217 -895.855544087076 -0.000000000810 -895.855544087214 -0.000000000137 -895.855544087230 -0.000000000017 -895.855544087233 -0.000000000003 -895.855544087 19 8.916493301480e+02 -4.783529981902e+03 1.650312624638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 4.96D+02 1.02D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.54D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 5.92D-01 8.65D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 3.79D-04 1.76D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 7.67D-08 3.04D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 8.61D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.25D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.893 4.571 159.752 -4.341 -9.041 114.812 436.898 14.811 330.509 -11.258 -39.787 214.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2346.700S 2018-04-24T12:48:40.000+02:00 -18.82488 -18.79129 -18.77973 -18.74571 -14.06257 -10.05345 -10.02234 -9.97744 -9.95238 -9.94949 -9.94228 -9.94012 -9.93951 -9.93911 -9.93868 -9.90706 -9.90439 -9.89582 -9.89298 -1.03026 -0.99459 -0.94965 -0.91948 -0.91260 -0.81553 -0.75343 -0.72411 -0.71609 -0.69078 -0.66245 -0.62759 -0.62046 -0.58969 -0.56867 -0.55472 -0.53003 -0.51399 -0.47276 -0.45772 -0.45200 -0.44320 -0.42236 -0.42033 -0.41473 -0.41199 -0.40047 -0.39651 -0.38758 -0.37730 -0.37413 -0.36900 -0.36276 -0.35735 -0.35180 -0.35172 -0.34357 -0.33651 -0.32959 -0.32067 -0.31645 -0.29073 -0.26334 -0.26027 -0.25649 -0.24910 -0.22049 -0.21683 -0.18826 -0.10921 -0.07448 -0.05490 -0.02130 0.00021 0.02619 0.05491 0.07025 0.07464 0.07863 0.08794 0.09873 0.11310 0.11436 0.11982 0.12980 0.13378 0.14554 0.15034 0.15570 0.16162 0.16561 0.16787 0.17241 0.17577 0.18155 0.18607 0.18834 0.20373 0.20665 0.22378 0.22589 0.24041 0.24876 0.25390 0.25952 0.26012 0.27359 0.27928 0.28779 0.29366 0.29984 0.30604 0.31037 0.31783 0.32483 0.34447 0.35406 0.35824 0.36466 0.36770 0.37465 0.37784 0.37983 0.38921 0.39758 0.40451 0.40856 0.41384 0.43238 0.44194 0.44898 0.45380 0.45944 0.46313 0.47532 0.49270 0.49816 0.51345 0.51794 0.52332 0.54178 0.56468 0.57873 0.58259 0.60055 0.61439 0.62192 0.63066 0.64293 0.64710 0.65691 0.66048 0.67882 0.69305 0.70448 0.72448 0.76554 0.77230 0.78204 0.79594 0.81835 0.81949 0.82534 0.84384 0.85682 0.86539 0.88459 0.90503 0.92073 0.93797 0.94798 0.97063 1.00207 1.00735 1.02084 1.02498 1.04829 1.07402 1.09133 1.09804 1.10747 1.12463 1.12765 1.14795 1.16194 1.17638 1.21020 1.27292 1.30146 1.31439 1.33645 1.36191 1.45667 1.49676 1.57204 1.61205 1.70737 1.73056 22.25123 22.36571 22.45949 22.46876 22.52893 22.56621 22.57215 22.62230 22.62852 22.63757 22.67591 22.69661 22.75162 22.76696 31.52940 41.44691 41.47687 41.52810 41.56166 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 O O O O N C C 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 -0.438100 -0.282535 -0.437983 -0.243239 -0.346644 0.222156 0.348809 0.103880 0.458215 -0.477893 -0.786071 -0.792252 -0.508159 -0.372889 0.274952 0.074489 -0.197472 -0.341163 0.110433 0.281922 0.230349 0.236736 0.300582 0.246178 0.242653 0.236900 0.301685 0.267946 0.240192 0.281889 0.375610 0.388824 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 19 O O O O N C C C C C C C C C C C C C C -0.062490 -0.282535 -0.049159 -0.243239 -0.346644 0.222156 0.348809 0.103880 0.458215 -0.195971 -0.018404 -0.066521 -0.206475 -0.104943 0.274952 0.074489 0.042720 -0.059274 0.110433 0.00000 -1.56086511e+00 -2.89899371e-01 9.71953220e-01 2.57892569e+02 4.57069349e+00 1.59751882e+02 -4.34143265e+00 -9.04055157e+00 1.14811706e+02 -9.3105 -3.4592 0.0006 0.0009 0.0010 5.3548 23.1129 39.5383 51.0442 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 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 22.9479 39.4902 51.0430 71.1935 79.0584 106.3015 111.5091 132.4071 152.4433 157.7599 177.4145 216.6610 235.1254 260.7377 291.3943 302.3032 352.4583 379.8619 411.1502 427.2766 432.6905 494.7579 509.2098 556.0084 572.1925 589.6421 594.2907 620.0609 629.8866 637.3288 646.7827 685.1242 697.7573 731.8781 742.4855 776.6412 818.0027 830.1461 841.3500 941.1938 956.4043 976.0638 983.5600 991.0802 1002.6330 1009.8917 1034.6921 1042.2484 1049.6697 1054.0369 1090.8825 1131.5073 1142.3605 1159.6617 1181.0853 1241.0095 1269.5031 1289.5173 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