Gaussian 09 GINC-KIMIK2123 CBGUSER 000098002 EM64L-G09RevD.01 21-Jun-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 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,8,7,15,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10831.inp" -scrdir="/scratch/" chk=000098002.chk nprocshared=8 mem=31GB #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 000098002 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 5 6 4 4 15 6 7 19 8 20 9 10 11 12 13 21 14 22 16 23 17 24 15 25 15 26 18 27 18 28 29 1.4333 1.4287 1.2541 1.2543 1.42 1.4958 1.4798 1.0863 1.4902 1.0864 1.3999 1.4001 1.3949 1.395 1.3949 1.0872 1.3948 1.0873 1.3949 1.0868 1.3949 1.0865 1.3949 1.087 1.3949 1.0871 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 6 7 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 4 4 13 11 11 18 12 12 18 16 16 17 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 15 15 7 19 7 19 19 8 20 8 20 20 9 10 10 11 12 12 13 21 21 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 13 14 14 18 27 27 18 28 28 17 29 29 122.53 118.7437 118.7263 116.8528 115.9082 119.6379 117.442 116.105 116.5255 115.496 119.6385 118.0611 115.9741 120.3628 120.3686 119.2686 120.0033 119.9959 120.0008 120.3678 120.4125 119.2195 120.3708 120.3986 119.2304 119.9989 120.5579 119.4432 119.9907 121.3251 118.6828 120.0011 117.9472 122.0517 119.9946 117.95 122.0554 120.0006 120.0022 119.9972 120.0031 119.9984 119.9984 120.0074 120.0107 119.9819 119.9991 120.0004 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 19 19 1 1 6 6 19 19 1 1 5 5 20 20 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 14 13 14 8 20 8 20 9 10 9 10 9 10 11 12 11 12 11 12 13 21 13 21 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 18 27 18 27 18 28 18 28 4 14 4 14 4 13 4 13 17 29 17 29 16 29 16 29 0.0002 179.988 179.9631 -0.049 150.1744 -0.7905 0.1905 -150.7744 -127.5989 52.4014 -60.4795 119.5208 89.8911 -90.1086 -157.4517 22.6523 -90.1063 89.9977 61.4424 -118.4536 -179.9895 -0.1765 0.0102 179.8232 -180.0 0.1543 0.0003 -179.8454 -179.8815 0.1066 0.0145 -179.9974 179.8904 0.3287 -0.0056 -179.5673 -0.0173 179.9579 -179.8325 0.1427 -0.0038 -179.9614 179.8437 -0.1139 -0.0141 179.9884 179.9977 0.0001 -0.0036 -179.901 179.5696 -0.3278 -179.9985 0.0137 0.0274 -179.9604 -179.991 -0.0032 -0.0352 179.9526 0.0049 179.985 -179.9976 -0.0174 0.004 -179.9762 179.9014 -0.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7229 LenP2D= 23964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.84D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00211 0.01423 0.01625 0.01674 0.01938 0.02024 0.02090 0.02126 0.02137 0.02146 0.02151 0.02156 0.02156 0.02157 0.02157 0.02160 0.02176 0.02194 0.02199 0.02266 0.02851 0.02914 0.03788 0.08938 0.10804 0.14249 0.14739 0.15806 0.15970 0.15999 0.16001 0.16004 0.16016 0.16023 0.16089 0.16472 0.17585 0.20902 0.21987 0.21999 0.22026 0.22667 0.23349 0.23469 0.24205 0.24957 0.25006 0.25129 0.25274 0.26048 0.28593 0.32281 0.33721 0.34375 0.35137 0.35143 0.35158 0.35172 0.35206 0.35225 0.35244 0.35265 0.35275 0.35295 0.35792 0.41955 0.42181 0.42283 0.42515 0.42781 0.45715 0.46215 0.46367 0.46476 0.46508 0.46541 0.46574 0.51543 0.80965 0.81863 RFO step: Lambda=-5.00730072D-08. 1 2 0.00046623 0.00000015 0.00000015 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.84595 2.85601 2.44182 2.44140 2.80146 2.87663 2.81814 2.07683 2.81970 2.07788 2.68403 2.68410 2.68033 2.68099 2.65875 2.07110 2.65741 2.06904 2.66858 2.07338 2.66607 2.07083 2.66928 2.06554 2.67048 2.06556 2.67236 2.07016 2.67495 2.07033 2.07027 2.16409 2.05950 2.05960 2.04092 1.98291 2.12610 2.02139 2.03026 2.05169 1.97400 2.13233 2.01848 2.02887 2.09057 2.10660 2.08596 2.08569 2.11278 2.08468 2.10615 2.09048 2.08656 2.10336 2.07335 2.10594 2.10000 2.09074 2.09245 2.09691 2.07809 2.10747 2.06915 2.12886 2.08516 2.07224 2.12843 2.08250 2.07636 2.07739 2.12941 2.09527 2.09240 2.09550 2.09875 2.09177 2.09264 2.09066 2.09583 2.09665 0.00362 3.13715 -3.13949 -0.00596 2.61527 -0.03488 -0.03119 -2.68133 2.86800 -0.28494 -2.19903 0.93121 0.44507 -2.70787 2.78597 -0.36461 -2.28134 0.85126 0.36608 -2.78450 3.11647 -0.02310 -0.01391 3.12971 -3.12029 0.05613 0.00998 -3.09678 3.11822 -0.02302 -0.01453 3.12741 -3.12307 0.05875 0.00954 -3.09182 0.00627 -3.13940 -3.13734 0.00017 0.00138 -3.13423 3.10749 -0.02812 0.00762 -3.14055 -3.13432 0.00070 0.00235 -3.13118 3.10302 -0.03050 3.13874 0.00546 0.00112 -3.13216 3.14063 -0.00928 -0.00678 3.12650 0.00435 3.13568 -3.13066 0.00067 -0.00933 -3.14066 3.12419 -0.00714 0.00004 -0.00006 0.00001 -0.00001 0.00005 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00005 -0.00006 0.00006 0.00011 -0.00014 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00009 -0.00013 -0.00004 -0.00016 0.00017 -0.00007 0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00011 -0.00012 0.00002 -0.00006 0.00003 0.00002 -0.00009 0.00008 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00004 0.00009 0.00007 -0.00002 -0.00004 0.00000 -0.00002 0.00070 0.00057 0.00067 0.00054 0.00057 0.00044 -0.00081 -0.00063 -0.00083 -0.00065 -0.00083 -0.00065 -0.00022 -0.00026 -0.00009 -0.00014 0.00021 0.00031 0.00008 0.00019 0.00022 0.00024 0.00004 0.00006 -0.00022 -0.00031 -0.00003 -0.00012 0.00002 0.00001 0.00007 0.00005 0.00000 -0.00001 -0.00010 -0.00012 -0.00002 -0.00005 -0.00004 -0.00007 0.00001 -0.00002 0.00011 0.00007 0.00004 0.00006 0.00006 0.00008 -0.00005 -0.00008 -0.00004 -0.00006 -0.00001 0.00010 0.00002 0.00013 0.00001 -0.00010 0.00005 -0.00007 0.00020 -0.00020 0.00001 0.00000 0.00012 0.00004 -0.00007 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00009 -0.00004 0.00004 -0.00013 0.00017 0.00010 0.00008 0.00005 -0.00006 -0.00012 0.00002 0.00000 -0.00003 0.00012 -0.00010 -0.00002 0.00003 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00006 -0.00009 -0.00004 0.00006 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00015 0.00017 0.00008 0.00009 0.00003 0.00035 -0.00019 0.00013 0.00047 0.00038 0.00029 0.00020 0.00043 0.00034 -0.00015 0.00006 0.00005 0.00027 -0.00025 -0.00004 0.00007 -0.00001 0.00016 0.00008 0.00000 -0.00020 -0.00009 -0.00029 0.00008 0.00019 -0.00013 -0.00001 -0.00005 0.00029 0.00016 0.00050 -0.00014 -0.00004 -0.00007 0.00004 0.00000 -0.00003 0.00021 0.00017 0.00009 0.00008 -0.00002 -0.00003 -0.00016 0.00017 -0.00050 -0.00017 0.00008 0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00009 -0.00036 -0.00008 -0.00035 0.00013 0.00040 -0.00021 0.00006 0.00026 -0.00024 -0.00003 -0.00006 0.00018 0.00014 -0.00021 -0.00001 -0.00002 -0.00002 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00005 0.00001 -0.00017 0.00000 -0.00028 0.00034 0.00002 0.00013 0.00005 -0.00009 -0.00009 0.00001 0.00005 -0.00005 0.00013 -0.00006 -0.00007 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00006 -0.00005 -0.00001 0.00003 0.00017 -0.00021 -0.00001 0.00000 0.00002 -0.00001 -0.00009 0.00010 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00022 0.00021 0.00017 0.00016 0.00001 0.00032 -0.00019 0.00011 0.00117 0.00095 0.00096 0.00074 0.00100 0.00078 -0.00096 -0.00056 -0.00078 -0.00038 -0.00108 -0.00069 -0.00015 -0.00028 0.00006 -0.00006 0.00021 0.00012 0.00000 -0.00010 0.00030 0.00043 -0.00009 0.00005 -0.00027 -0.00002 0.00012 0.00038 -0.00012 -0.00004 0.00000 0.00008 0.00001 -0.00005 0.00011 0.00005 0.00008 0.00004 -0.00006 -0.00010 -0.00015 0.00015 -0.00040 -0.00010 0.00012 0.00013 0.00003 0.00004 -0.00006 -0.00007 -0.00001 -0.00002 -0.00010 -0.00026 -0.00006 -0.00021 0.00014 0.00029 -0.00016 -0.00001 2.84621 2.85578 2.44179 2.44134 2.80163 2.87677 2.81793 2.07682 2.81968 2.07786 2.68409 2.68409 2.68031 2.68097 2.65872 2.07111 2.65741 2.06906 2.66857 2.07339 2.66605 2.07082 2.66927 2.06553 2.67042 2.06556 2.67236 2.07016 2.67495 2.07033 2.07027 2.16414 2.05951 2.05954 2.04092 1.98274 2.12610 2.02110 2.03060 2.05171 1.97413 2.13239 2.01839 2.02878 2.09058 2.10664 2.08590 2.08581 2.11273 2.08461 2.10617 2.09043 2.08658 2.10339 2.07330 2.10596 2.10006 2.09069 2.09244 2.09695 2.07825 2.10726 2.06914 2.12886 2.08518 2.07223 2.12834 2.08260 2.07635 2.07737 2.12944 2.09526 2.09240 2.09551 2.09877 2.09176 2.09263 2.09063 2.09586 2.09665 0.00383 3.13735 -3.13932 -0.00580 2.61528 -0.03456 -0.03138 -2.68122 2.86917 -0.28399 -2.19807 0.93195 0.44607 -2.70709 2.78501 -0.36518 -2.28212 0.85088 0.36500 -2.78519 3.11631 -0.02338 -0.01385 3.12965 -3.12007 0.05625 0.00998 -3.09689 3.11852 -0.02259 -0.01462 3.12746 -3.12334 0.05873 0.00966 -3.09145 0.00615 -3.13944 -3.13734 0.00026 0.00139 -3.13428 3.10760 -0.02807 0.00770 -3.14051 -3.13438 0.00060 0.00220 -3.13103 3.10263 -0.03060 3.13885 0.00559 0.00115 -3.13211 3.14057 -0.00935 -0.00679 3.12648 0.00425 3.13542 -3.13072 0.00046 -0.00919 -3.14036 3.12403 -0.00714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.002388 0.000466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.089389e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 5 6 4 4 15 6 7 19 8 20 9 10 11 12 13 21 14 22 16 23 17 24 15 25 15 26 18 27 18 28 29 1.506 1.5113 1.2922 1.2919 1.4825 1.5222 1.4913 1.099 1.4921 1.0996 1.4203 1.4204 1.4184 1.4187 1.407 1.096 1.4062 1.0949 1.4121 1.0972 1.4108 1.0958 1.4125 1.093 1.4132 1.093 1.4142 1.0955 1.4155 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 6 7 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 4 4 13 11 11 18 12 12 18 16 16 17 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 15 15 7 19 7 19 19 8 20 8 20 20 9 10 10 11 12 12 13 21 21 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 13 14 14 18 27 27 18 28 28 17 29 29 123.9932 118.0007 118.0061 116.9359 113.6126 121.8166 115.817 116.3253 117.5532 113.1018 122.1736 115.6502 116.2456 119.781 120.6992 119.5166 119.501 121.0536 119.4434 120.6734 119.7756 119.5509 120.5139 118.794 120.6616 120.3211 119.7904 119.8885 120.1443 119.0656 120.7494 118.5537 121.9748 119.471 118.7305 121.95 119.3186 118.9665 119.0254 122.0064 120.05 119.8857 120.0632 120.2494 119.8495 119.8994 119.7861 120.082 120.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 7 7 19 19 1 1 6 6 19 19 1 1 5 5 20 20 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 15 15 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 13 14 13 14 8 20 8 20 9 10 9 10 9 10 11 12 11 12 11 12 13 21 13 21 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 18 27 18 27 18 28 18 28 4 14 4 14 4 13 4 13 17 29 17 29 16 29 16 0.2071 179.7452 -179.8795 -0.3415 149.8437 -1.9982 -1.787 -153.6289 164.3242 -16.3261 -125.9953 53.3544 25.5007 -155.1496 159.6241 -20.8909 -130.7114 48.7736 20.9749 -159.54 178.5604 -1.3235 -0.797 179.319 -178.7794 3.2161 0.572 -177.4325 178.661 -1.3191 -0.8324 179.1875 -178.9389 3.3662 0.5465 -177.1485 0.3594 -179.8743 -179.7564 0.0099 0.0793 -179.5782 178.0463 -1.6112 0.4365 -179.9402 -179.5834 0.0399 0.1345 -179.4033 177.7901 -1.7477 179.8365 0.3128 0.0642 -179.4595 179.945 -0.5316 -0.3883 179.135 0.2491 179.6612 -179.3735 0.0385 -0.5346 -179.9464 179.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,8,7,15,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.271089 0.000000 7.030883 2.199477 0.000000 6.474904 1.254104 1.254273 0.000000 1.433317 6.398100 6.398025 5.699876 0.000000 1.428703 7.147705 7.341941 6.569531 1.495800 0.000000 2.482031 4.946840 4.946757 4.220043 1.479833 2.572272 0.000000 2.482646 8.431787 8.749840 7.929168 2.581229 1.490198 3.874411 0.000000 3.607723 4.116828 4.718159 3.714253 2.498796 3.189033 1.399914 4.359717 0.000000 3.040921 4.718142 4.116588 3.714212 2.499005 3.642326 1.400074 5.001481 2.415875 0.000000 3.732358 8.633618 9.268400 8.314910 3.424193 2.499059 4.515098 1.394895 4.614374 5.811958 0.000000 2.868374 9.610146 9.716123 9.002048 3.423298 2.499055 4.844647 1.394998 5.565080 5.764204 2.416128 0.000000 4.782337 2.722700 3.567423 2.437812 3.780513 4.503568 2.424818 5.732392 1.394859 2.789642 5.953141 6.930471 0.000000 4.370562 3.567433 2.722480 2.437849 3.780688 4.835152 2.424978 6.234439 2.789778 1.394841 6.922944 7.091349 2.416051 0.000000 5.090584 2.302578 2.302515 1.419979 4.279897 5.185238 2.800064 6.541506 2.416030 2.415953 6.982677 7.595428 1.394918 1.394938 0.000000 4.874569 9.962073 10.634377 9.673086 4.673748 3.780740 5.849854 2.416012 5.961582 7.124216 1.394890 2.789832 7.293157 8.270747 8.344058 0.000000 4.249528 10.819232 11.026686 10.269641 4.673000 3.780688 6.107706 2.415997 6.724312 7.085241 2.789709 1.394886 8.110464 8.412135 8.863081 2.415893 0.000000 5.081878 10.977258 11.442530 10.570322 5.186488 4.279970 6.532950 2.789773 6.892164 7.678869 2.415968 2.416080 8.267973 8.934384 9.193524 1.394786 1.394860 0.000000 2.143643 6.938033 6.938708 6.254389 1.086342 2.217042 2.187416 2.753368 3.083972 3.085624 3.437460 3.438233 4.346523 4.347774 4.856868 4.504718 4.505175 4.953027 0.000000 2.134903 6.746303 7.089780 6.265061 2.224115 1.086435 2.758231 2.195259 3.045393 3.808067 2.894744 3.260652 4.215151 4.795231 4.962589 4.213251 4.472530 4.854222 3.122430 0.000000 3.868693 4.764937 5.673737 4.582427 2.719558 3.054095 2.163990 3.949227 1.087246 3.406373 3.901648 5.273813 2.146711 3.876950 3.396010 5.202458 6.297134 6.267423 3.185320 2.866376 0.000000 2.869754 5.673896 4.764926 4.582625 2.719629 3.854053 2.164061 5.130268 3.406341 1.087335 6.124882 5.642401 3.876906 2.146885 3.396117 7.363855 6.967661 7.729374 3.188002 4.188784 4.313579 0.000000 4.075869 7.893853 8.739285 7.702816 3.473552 2.715878 4.253564 2.160667 4.032130 5.630944 1.086840 3.404785 5.284200 6.585848 6.440565 2.148807 3.876512 3.397092 3.575093 2.849742 3.157321 6.127908 0.000000 2.553616 9.714970 9.582989 8.990773 3.487657 2.729038 4.873099 2.168479 5.804247 5.558663 3.409407 1.086453 7.112831 6.913839 7.592678 3.876060 2.140285 3.391545 3.591323 3.495141 5.707572 5.252544 4.315818 0.000000 5.672850 2.455819 3.945730 2.699458 4.630696 5.192107 3.394597 6.304371 2.132705 3.876157 6.313203 7.588103 1.087017 3.414521 2.176408 7.602728 8.690325 8.696742 5.150278 4.796482 2.435073 4.963485 5.500435 7.879635 0.000000 5.041493 3.945738 2.455586 2.699601 4.630970 5.702326 3.394837 7.108388 3.876355 2.132771 7.891167 7.850386 3.414601 1.087081 2.176518 9.225597 9.190677 9.808679 5.152163 5.691092 4.963593 2.435354 7.614972 7.555065 4.336643 0.000000 5.832555 10.302168 11.161328 10.132004 5.476825 4.651578 6.528090 3.400243 6.444358 7.860567 2.154127 3.875935 7.707695 8.925745 8.858837 1.086103 3.400131 2.154032 5.272609 4.973215 5.566374 8.194690 2.472170 4.962143 7.880232 9.922903 0.000000 4.886646 11.739965 11.819556 11.127814 5.476285 4.651713 6.935959 3.400375 7.664610 7.798266 3.875840 2.154277 9.044787 9.158313 9.714589 3.400035 1.086132 2.153947 5.274159 5.360773 7.306137 7.554071 4.962639 2.459619 9.675881 9.865702 4.296925 0.000000 6.139146 11.997628 12.502329 11.617339 6.244014 5.365988 7.593452 3.875791 7.924931 8.740239 3.400128 3.400218 9.294552 9.998844 10.245775 2.153983 2.154050 1.086018 5.944931 5.921901 7.260187 8.772976 4.292377 4.284738 9.685763 10.872158 2.480827 2.480645 0.000000 1.6258131 0.1501817 0.1393253 -9.97592 -9.97318 -9.94894 -9.94263 -9.94133 -9.93873 -9.93581 -9.92457 -9.91548 -9.91398 -9.91183 -9.91147 -9.91011 -1.14780 -1.03679 -0.97790 -0.83740 -0.79905 -0.77194 -0.71904 -0.71024 -0.69200 -0.68473 -0.62132 -0.59693 -0.58718 -0.56055 -0.54884 -0.54112 -0.50754 -0.49407 -0.49319 -0.47695 -0.46419 -0.44500 -0.43284 -0.42917 -0.42398 -0.41426 -0.41034 -0.39990 -0.38824 -0.38135 -0.36112 -0.35626 -0.34426 -0.34076 -0.31715 -0.31431 -0.29234 -0.27406 -0.26520 -0.26361 -0.26243 -0.24508 -0.23847 -0.23733 -0.23230 -0.13658 -0.07041 -0.05005 -0.04898 -0.04463 0.03794 0.04657 0.06445 0.07425 0.08360 0.08840 0.10560 0.11121 0.12144 0.12717 0.13150 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13256 0.85903 0.96720 0.95462 1.23138 1.00283 1.14222 0.39056 0.25945 0.30580 1.13267 0.85889 0.98537 0.92094 1.34011 0.94195 1.03917 0.42368 0.19945 0.35888 1.13267 0.85889 0.98557 0.92133 1.17798 1.09620 1.04641 0.33365 0.28437 0.36278 1.15952 0.83050 0.89847 0.57948 1.02718 0.96431 0.98140 0.16854 0.05281 0.30206 1.17425 0.81397 0.75963 0.56057 0.90971 0.80761 0.91243 0.06527 0.10594 0.13535 1.17428 0.81395 0.76084 0.56840 0.92824 0.75728 0.93399 0.08778 0.06935 0.14740 1.17436 0.81388 0.76440 0.37967 0.92079 0.93350 0.75375 -0.15313 -0.24660 0.19209 1.17432 0.81394 0.75798 0.36820 0.90184 0.93301 0.78941 -0.14552 -0.18889 0.18477 1.17435 0.81399 0.75133 0.55420 0.93480 0.93325 0.76602 0.11296 0.11416 0.23665 1.17435 0.81400 0.75291 0.55932 0.91925 0.95329 0.75814 0.04001 0.18169 0.22518 1.17434 0.81403 0.75087 0.52889 0.93131 0.92763 0.78023 0.13986 0.12769 0.23383 1.17435 0.81402 0.75275 0.53957 0.91649 0.95123 0.76697 0.03533 0.21892 0.23387 1.17435 0.81401 0.75534 0.54869 0.92689 0.95872 0.74526 0.08001 0.15153 0.20985 1.17435 0.81401 0.75636 0.54479 0.95194 0.93574 0.74219 0.12767 0.09719 0.20749 1.17428 0.81397 0.77013 0.31170 0.80777 0.96169 0.85651 -0.06829 -0.20696 0.21005 1.17438 0.81412 0.75638 0.50666 0.91628 0.94325 0.76585 -0.01689 0.13655 0.23239 1.17438 0.81411 0.75678 0.50435 0.93024 0.93246 0.76142 0.07391 0.04601 0.22610 1.17438 0.81414 0.75630 0.51877 0.93899 0.91895 0.76681 0.13710 -0.01668 0.23214 0.51748 0.21562 0.51940 0.22499 0.51790 0.22950 0.51560 0.21731 0.52071 0.24330 0.51650 0.21171 0.51055 0.19982 0.51026 0.19877 0.52025 0.24546 0.52008 0.24389 0.52011 0.24298 -5.4735 0.7166 -1.0713 5.6232 -131.0698 -98.6884 -104.5823 -7.7335 -0.2064 1.2240 -19.6230 12.7585 6.8645 -7.7335 -0.2064 1.2240 -315.5026 1.7754 3.8492 -12.9807 -30.5011 -24.1038 20.5871 -2.3442 -6.1415 2.9683 -9444.6935 -782.7562 -173.8951 -132.7279 18.6006 -57.5211 1.8890 -4.1176 0.6894 -1512.9296 -1479.9127 -178.9842 -43.2250 -3.6856 13.7899 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,8,7,15,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.494028 0.000000 7.095629 2.281544 0.000000 6.612229 1.292158 1.291932 0.000000 1.506009 6.486001 6.489978 5.780278 0.000000 1.511338 7.498969 7.268056 6.700137 1.522246 0.000000 2.554757 5.027295 5.026744 4.289226 1.491294 2.633403 0.000000 2.568437 8.769225 8.695201 8.062108 2.638678 1.492123 3.949339 0.000000 3.846797 4.180971 4.803415 3.777821 2.519002 3.750046 1.420326 4.848095 0.000000 2.923886 4.805666 4.181920 3.779552 2.530649 3.223832 1.420363 4.701849 2.454095 0.000000 3.843281 9.340744 9.292888 8.674676 3.777038 2.514474 4.870502 1.418369 5.638187 5.551429 0.000000 2.962076 9.611921 9.631331 8.948724 3.206498 2.534395 4.681767 1.418719 5.511617 5.547531 2.450070 0.000000 5.000929 2.774821 3.652148 2.494230 3.815576 4.950101 2.456768 6.138855 1.406952 2.838022 6.830562 6.887132 0.000000 4.324078 3.653414 2.776411 2.495529 3.821454 4.560961 2.454232 6.022984 2.834270 1.406238 6.759370 6.915190 2.471472 0.000000 5.167784 2.380345 2.380223 1.482467 4.297841 5.254812 2.806760 6.615404 2.423751 2.425905 7.299390 7.471086 1.412522 1.413159 0.000000 5.005185 10.613605 10.671127 10.009778 4.976209 3.814709 6.162333 2.455258 6.833425 6.927992 1.412149 2.828780 8.065852 8.147486 8.633123 0.000000 4.362714 10.853549 10.966315 10.248019 4.557645 3.825315 6.013819 2.452237 6.730153 6.923371 2.824487 1.410822 8.114510 8.275996 8.778537 2.447925 0.000000 5.216993 11.312455 11.440675 10.730111 5.295521 4.328248 6.650590 2.836368 7.312777 7.523345 2.448267 2.450756 8.642155 8.822464 9.298842 1.414154 1.415520 0.000000 2.191301 6.889271 7.183214 6.344726 1.099010 2.232084 2.210299 2.808978 2.739066 3.457710 3.992319 2.967897 4.131967 4.641020 4.885585 4.977777 4.201716 5.065078 0.000000 2.190268 7.251505 6.820756 6.375312 2.230558 1.099567 2.798354 2.210559 3.941696 3.002235 2.718165 3.470021 4.929164 4.210595 5.014399 4.119871 4.647258 4.910156 3.138968 0.000000 4.190308 4.839315 5.774409 4.659695 2.727085 3.968114 2.182791 4.780400 1.095981 3.447176 5.542394 5.282232 2.168340 3.930230 3.419424 6.586795 6.371190 6.952797 2.520810 4.357750 0.000000 2.523086 5.783513 4.854073 4.670700 2.728954 3.033550 2.171246 4.507791 3.439044 1.094887 5.387011 5.334315 3.932290 2.178679 3.427176 6.760152 6.715790 7.334260 3.754816 2.731456 4.341883 0.000000 4.173186 8.931551 8.805732 8.249375 4.008113 2.720536 4.819179 2.182184 5.559213 5.337750 1.097185 3.444692 6.601129 6.415803 6.956989 2.177647 3.921645 3.441670 4.428337 2.483923 5.590749 5.203345 0.000000 2.582332 9.432408 9.424410 8.753116 2.997008 2.740361 4.473693 2.173520 5.336532 5.321279 3.438005 1.095838 6.710631 6.696730 7.272720 3.924014 2.184538 3.447973 2.647556 3.783312 5.138561 5.089712 4.343104 0.000000 5.984301 2.428571 3.973195 2.690498 4.708410 5.868342 3.458799 6.948761 2.191567 3.930651 7.575396 7.649451 1.093035 3.450829 2.170052 8.738085 8.803695 9.297505 4.855032 5.884899 2.526435 5.024965 7.345969 7.490827 0.000000 4.976088 3.972539 2.428326 2.689676 4.718426 5.289584 3.456704 6.771876 3.926824 2.190672 7.466623 7.696265 3.449622 1.093047 2.168984 8.873929 9.066253 9.593346 5.604929 4.811774 5.022759 2.543188 7.056718 7.470782 4.333179 0.000000 5.969890 11.171927 11.239982 10.596640 5.888181 4.689285 6.963671 3.446378 7.571752 7.678034 2.176210 3.924250 8.729315 8.823610 9.277936 1.095483 3.441764 2.179921 5.939202 4.813037 7.328730 7.526724 2.504741 5.019379 9.359070 9.517284 0.000000 4.997052 11.578876 11.737521 10.997902 5.255603 4.706691 6.733004 3.443953 7.410435 7.673721 3.919990 2.174700 8.813835 9.036897 9.521351 3.440488 1.095572 2.179464 4.760790 5.603088 6.987352 7.458088 5.017114 2.516579 9.472863 9.836880 4.347022 0.000000 6.283753 12.329814 12.512381 11.782264 6.363572 5.423772 7.720289 3.931905 8.329007 8.615894 3.441134 3.443027 9.659186 9.909623 10.357669 2.180169 2.181907 1.095539 6.068672 5.986828 7.906181 8.427634 4.346438 4.354307 10.271706 10.685365 2.512068 2.511559 0.000000 1.4820834 0.1413281 0.1393054 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7188 LenP2D= 23731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -818.968638267117 -819.096126064672 -0.127487797554 -819.289272961894 -0.193146897223 -819.310832604975 -0.021559643080 -819.308763262143 0.002069342831 -819.311098262496 -0.002335000353 -819.325252620119 -0.014154357622 -819.325325628886 -0.000073008767 -819.325337310057 -0.000011681172 -819.325274829306 0.000062480751 -819.325274385530 0.000000443777 -819.325275021316 -0.000000635787 -819.325274969867 0.000000051450 -819.325275122227 -0.000000152360 -819.325275125190 -0.000000002962 -819.325275125319 -0.000000000130 -819.325275125376 -0.000000000056 -819.325275125357 0.000000000018 -819.325275125 18 8.167356898014e+02 -4.227998787744e+03 1.433621232895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15343786e+00 2.81942558e-01 -4.21467857e-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 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 -0.002336769 -0.063521093 0.015084523 0.010147487 0.050664633 0.006652414 0.029497825 -0.042279962 -0.002601008 0.001329563 -0.000065608 0.000320741 0.012527521 0.025664948 -0.013490857 -0.017028516 0.031481628 -0.000641404 -0.002479489 -0.002716173 -0.001759898 0.011994496 -0.005431288 0.005091919 -0.000740515 0.004521947 -0.000563315 0.000782353 -0.005707883 -0.001398841 0.003424357 0.010526260 0.000475432 -0.003989810 -0.012931216 0.001749591 -0.004712377 0.018416087 0.001042962 0.002551003 -0.018409830 -0.002170712 -0.025687436 -0.004943781 -0.002482588 -0.001451513 0.011285800 -0.001693624 -0.007660211 -0.006009793 -0.000829997 -0.013172854 0.002473467 -0.002968218 -0.004851999 -0.001847938 -0.008226607 0.005398479 0.002936958 0.007324135 -0.004186470 0.003499095 0.000398318 -0.002958976 -0.004065857 0.000384662 0.005571080 0.004424912 0.000519436 0.005807086 -0.004238858 0.000874147 0.007212276 0.002126965 0.001002211 0.007347342 0.000799065 0.000723981 -0.001552665 0.006240082 -0.001274656 -0.004418649 -0.004669773 -0.000086708 -0.006362620 0.001777205 -0.001456037 0.063521093 0.013093691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.350305104540 -819.350328951035 -0.000023846495 -819.350328785572 0.000000165463 -819.350328927685 -0.000000142113 -819.350329085773 -0.000000158088 -819.350329131011 -0.000000045238 -819.350329131895 -0.000000000884 -819.350329131914 -0.000000000019 -819.350329131915 -0.000000000001 -819.350329132 9 8.154684726448e+02 -4.185595380138e+03 1.413281990398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13274 0.85891 0.97684 0.97537 1.21923 0.93329 1.15193 0.41147 0.28373 0.34910 1.13276 0.85883 0.99124 0.93107 1.26960 0.97029 1.04559 0.40261 0.28927 0.31826 1.13276 0.85882 0.99143 0.93089 1.24624 1.07038 0.96867 0.38956 0.34288 0.27646 1.15967 0.83046 0.89520 0.64526 1.00377 0.95356 0.95001 0.18395 0.19269 0.15800 1.17439 0.81389 0.75471 0.63428 0.90408 0.75014 0.92287 0.06339 0.10056 0.15724 1.17443 0.81386 0.75755 0.63755 0.91750 0.72517 0.92138 0.07732 0.09461 0.15048 1.17441 0.81390 0.76202 0.41050 0.89929 0.83344 0.85306 -0.15795 -0.00712 -0.06814 1.17437 0.81397 0.75782 0.39162 0.88151 0.85823 0.86059 -0.14881 -0.02751 -0.04446 1.17437 0.81404 0.75050 0.56678 0.91342 0.83564 0.86672 0.09834 0.16354 0.19427 1.17437 0.81402 0.75031 0.58450 0.91321 0.85125 0.85313 0.02846 0.19666 0.17348 1.17439 0.81406 0.75195 0.55209 0.90999 0.84439 0.85658 0.12429 0.16186 0.21305 1.17438 0.81404 0.75127 0.56973 0.90637 0.86422 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-0.228180 -0.231651 -0.234270 0.251980 0.244140 0.247640 0.277375 0.234341 0.262141 0.287653 0.287074 0.231237 0.230699 0.233478 0.00000 -2.38033532e+00 4.77393306e-01 -2.74290701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0502 1.2134 -0.6972 6.2099 -130.7003 -106.8349 -97.2963 -9.5498 -0.1878 1.8183 -19.0898 4.7756 14.3142 -9.5498 -0.1878 1.8183 -332.9767 8.4258 3.7220 3.2129 -9.7892 -25.4684 -3.0067 2.3912 7.9582 -18.8741 -9698.4915 -611.3642 -493.5060 -340.7917 80.3598 -31.3489 15.8167 49.8050 7.8517 -1546.2511 -1536.4515 -158.1167 120.8048 12.1402 1.0592 0 -819.3503291 6.299E-9 2.811E-5 -14.1927985,3.5505423,10.6422562,-7.1000425,-0.1396197,1.3518661 C01 [X(C14H11N1O3)] -2.3803353 0.4773933 -0.2742907 @ -0.000051735 0.000020695 0.000059497 0.000002362 0.000005122 0.000002048 -0.000009914 -0.000001081 -0.000001797 0.000059322 -0.000007655 0.000004729 0.000117189 0.000072619 -0.000049344 -0.000001198 -0.000116593 -0.000043555 -0.000065753 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AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,8,7,15,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000098002 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,8,7,15,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30062.inp" -scrdir="/scratch/" chk=000098002-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000098002 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 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 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 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 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| 0.000140 0.000051 0.036237 0.013652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.544503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.4946139155 202 476 202 63 63 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 29 29 29 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,8,7,15,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.494028 0.000000 7.095629 2.281543 0.000000 6.612229 1.292158 1.291932 0.000000 1.506009 6.486001 6.489978 5.780278 0.000000 1.511338 7.498969 7.268055 6.700136 1.522246 0.000000 2.554757 5.027295 5.026743 4.289225 1.491295 2.633403 0.000000 2.568437 8.769226 8.695201 8.062108 2.638678 1.492123 3.949339 0.000000 3.846796 4.180972 4.803415 3.777821 2.519002 3.750045 1.420326 4.848095 0.000000 2.923886 4.805666 4.181920 3.779551 2.530649 3.223832 1.420363 4.701849 2.454095 0.000000 3.843281 9.340745 9.292888 8.674676 3.777039 2.514474 4.870503 1.418369 5.638187 5.551429 0.000000 2.962075 9.611921 9.631330 8.948723 3.206497 2.534395 4.681767 1.418718 5.511616 5.547531 2.450070 0.000000 5.000929 2.774821 3.652148 2.494230 3.815576 4.950100 2.456768 6.138856 1.406952 2.838022 6.830562 6.887131 0.000000 4.324078 3.653415 2.776411 2.495529 3.821455 4.560961 2.454232 6.022985 2.834270 1.406238 6.759371 6.915190 2.471472 0.000000 5.167784 2.380344 2.380223 1.482466 4.297842 5.254812 2.806760 6.615405 2.423751 2.425906 7.299391 7.471086 1.412522 1.413160 0.000000 5.005184 10.613605 10.671126 10.009777 4.976208 3.814709 6.162333 2.455258 6.833425 6.927992 1.412149 2.828780 8.065852 8.147485 8.633123 0.000000 4.362713 10.853549 10.966315 10.248018 4.557645 3.825315 6.013820 2.452236 6.730153 6.923371 2.824487 1.410823 8.114510 8.275996 8.778537 2.447925 0.000000 5.216992 11.312456 11.440675 10.730110 5.295521 4.328248 6.650590 2.836367 7.312777 7.523345 2.448267 2.450756 8.642154 8.822464 9.298842 1.414155 1.415520 0.000000 2.191301 6.889272 7.183214 6.344725 1.099009 2.232084 2.210300 2.808978 2.739066 3.457710 3.992320 2.967897 4.131967 4.641020 4.885585 4.977777 4.201716 5.065077 0.000000 2.190267 7.251506 6.820756 6.375311 2.230558 1.099567 2.798354 2.210559 3.941696 3.002235 2.718165 3.470021 4.929164 4.210596 5.014399 4.119870 4.647258 4.910156 3.138968 0.000000 4.190308 4.839315 5.774408 4.659694 2.727085 3.968114 2.182792 4.780401 1.095982 3.447176 5.542396 5.282233 2.168339 3.930230 3.419424 6.586796 6.371191 6.952797 2.520811 4.357751 0.000000 2.523087 5.783514 4.854074 4.670700 2.728955 3.033549 2.171246 4.507791 3.439045 1.094887 5.387011 5.334314 3.932290 2.178680 3.427178 6.760152 6.715790 7.334259 3.754816 2.731456 4.341884 0.000000 4.173185 8.931551 8.805732 8.249374 4.008113 2.720535 4.819178 2.182184 5.559213 5.337750 1.097185 3.444691 6.601128 6.415803 6.956989 2.177646 3.921645 3.441670 4.428337 2.483923 5.590749 5.203344 0.000000 2.582331 9.432408 9.424409 8.753115 2.997007 2.740360 4.473693 2.173519 5.336532 5.321279 3.438005 1.095838 6.710630 6.696730 7.272720 3.924014 2.184538 3.447973 2.647555 3.783311 5.138561 5.089712 4.343104 0.000000 5.984301 2.428572 3.973195 2.690498 4.708410 5.868341 3.458799 6.948761 2.191567 3.930651 7.575396 7.649451 1.093035 3.450829 2.170052 8.738084 8.803695 9.297505 4.855032 5.884899 2.526434 5.024966 7.345968 7.490827 0.000000 4.976089 3.972539 2.428326 2.689676 4.718426 5.289584 3.456704 6.771876 3.926824 2.190672 7.466623 7.696264 3.449622 1.093047 2.168984 8.873929 9.066253 9.593346 5.604929 4.811774 5.022760 2.543188 7.056718 7.470781 4.333179 0.000000 5.969889 11.171927 11.239981 10.596639 5.888181 4.689285 6.963671 3.446378 7.571751 7.678033 2.176209 3.924251 8.729314 8.823610 9.277936 1.095483 3.441764 2.179921 5.939201 4.813037 7.328730 7.526724 2.504741 5.019379 9.359069 9.517284 0.000000 4.997051 11.578876 11.737521 10.997902 5.255602 4.706691 6.733004 3.443953 7.410435 7.673721 3.919990 2.174700 8.813835 9.036897 9.521351 3.440488 1.095572 2.179464 4.760789 5.603087 6.987352 7.458087 5.017114 2.516579 9.472863 9.836880 4.347021 0.000000 6.283752 12.329814 12.512380 11.782263 6.363571 5.423772 7.720289 3.931904 8.329007 8.615894 3.441134 3.443027 9.659186 9.909623 10.357668 2.180169 2.181906 1.095539 6.068672 5.986828 7.906181 8.427633 4.346438 4.354307 10.271705 10.685365 2.512068 2.511559 0.000000 C14H11NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,11,12,9,10,13,14,8,7,15,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:29OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s4s13s14;s11;s12;s16s17;s5;s6;s9;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4820836 0.1413281 0.1393054 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= 8515 NPrTT= 44367 LenC2= 7188 LenP2D= 23731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -818.991019039465 -819.078358708376 -0.087339668911 -819.243883488091 -0.165524779714 -816.590696106789 2.653187381302 -819.169466405608 -2.578770298819 -819.312543311723 -0.143076906115 -819.344480545872 -0.031937234149 -819.347028784357 -0.002548238485 -819.349415104264 -0.002386319907 -819.350295638995 -0.000880534731 -819.350321654459 -0.000026015465 -819.350323886944 -0.000002232485 -819.350345864589 -0.000021977644 -819.350345851215 0.000000013373 -819.350346062228 -0.000000211013 -819.350346127915 -0.000000065686 -819.350346141545 -0.000000013631 -819.350346141641 -0.000000000096 -819.350346141924 -0.000000000283 -819.350346141961 -0.000000000037 -819.350346141972 -0.000000000012 -819.350346142 21 8.154684313172e+02 -4.185595485842e+03 1.413282094467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 7.84D+02 1.54D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 4.47D+02 5.98D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 9.89D-01 1.20D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 8.60D-04 4.10D-03. 73 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.90D-07 3.44D-05. 14 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 2.86D-11 9.47D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 7.18D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.684 -4.485 125.339 -12.351 6.844 124.092 510.551 -3.872 303.108 -39.762 44.229 267.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1658S 2017-06-21T17:51:03.000+02:00 -18.80192 -18.80185 -18.79901 -14.21275 -9.98387 -9.98261 -9.98109 -9.95550 -9.94564 -9.94432 -9.94302 -9.93794 -9.93548 -9.92457 -9.92253 -9.92178 -9.92149 -9.92016 -1.11086 -0.99001 -0.95547 -0.82487 -0.79396 -0.75612 -0.71414 -0.71069 -0.69061 -0.67524 -0.62327 -0.59447 -0.58562 -0.56368 -0.54340 -0.53655 -0.50432 -0.48929 -0.47065 -0.47018 -0.46067 -0.43978 -0.43105 -0.42598 -0.42127 -0.41016 -0.40808 -0.39033 -0.38805 -0.36863 -0.36563 -0.35598 -0.34535 -0.33446 -0.32289 -0.31583 -0.31231 -0.27183 -0.26364 -0.26155 -0.25859 -0.24406 -0.24036 -0.23982 -0.22985 -0.14137 -0.07290 -0.06999 -0.05370 -0.05074 0.02325 0.03219 0.05189 0.07468 0.08216 0.08422 0.09247 0.09674 0.10060 0.11947 0.12891 0.13187 0.13634 0.14431 0.14696 0.15661 0.15711 0.15902 0.16894 0.18863 0.19700 0.20794 0.21050 0.21897 0.24068 0.24328 0.25585 0.25958 0.26422 0.27959 0.29039 0.29578 0.30376 0.30755 0.31133 0.31905 0.32202 0.32410 0.32663 0.33341 0.34647 0.35532 0.35691 0.36373 0.36916 0.37093 0.37189 0.37894 0.38467 0.38878 0.39033 0.40097 0.40495 0.41241 0.41610 0.42446 0.43813 0.44184 0.46699 0.47370 0.47986 0.48436 0.49750 0.53501 0.53839 0.54760 0.55491 0.56356 0.59253 0.59738 0.61225 0.61414 0.62410 0.64084 0.64779 0.66725 0.67459 0.68533 0.69812 0.70008 0.71224 0.73370 0.77414 0.79021 0.81569 0.82348 0.86444 0.88393 0.89377 0.89705 0.90556 0.91827 0.94626 0.96172 0.97181 1.00828 1.01822 1.02019 1.03059 1.06040 1.10316 1.11732 1.14906 1.17093 1.21009 1.24375 1.27149 1.31131 1.31887 1.37074 1.40092 1.43379 1.47182 1.54139 1.65460 1.73735 22.23746 22.33466 22.47582 22.50935 22.53819 22.54247 22.57522 22.59836 22.64778 22.65762 22.66941 22.68987 22.74504 22.75954 31.34030 41.44681 41.49025 41.55087 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 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 -0.292601 -0.209545 -0.208107 0.027401 -0.275590 -0.269915 0.486613 0.482783 -0.377711 -0.339355 -0.402646 -0.367061 -0.360974 -0.359600 0.372589 -0.228221 -0.231611 -0.234297 0.251969 0.244176 0.247650 0.277389 0.234328 0.262170 0.287642 0.287097 0.231255 0.230676 0.233498 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 O O O N C C C C C C C C C C C C C C -0.292601 -0.209545 -0.208107 0.027401 -0.023621 -0.025739 0.486613 0.482783 -0.130062 -0.061966 -0.168318 -0.104891 -0.073332 -0.072503 0.372589 0.003033 -0.000934 -0.000800 0.00000 2.37426645e+00 -5.56504845e-01 -1.49677613e-01 3.00684204e+02 -4.48479084e+00 1.25338975e+02 -1.23513899e+01 6.84365456e+00 1.24091909e+02 -5.2211 -0.0010 -0.0008 -0.0006 2.8249 3.8842 27.9891 34.9664 39.8190 1 2 3 4 5 6 7 8 9 10 11 12 13 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