Gaussian 09 GINC-KIMIK2035 CBGUSER 000144795 EM64L-G09RevD.01 22-Jul-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 288.3065999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,7,8,13,14,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:30SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s7;s8;s3s5s7;s4s6s8;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21887.inp" -scrdir="/scratch/" chk=000144795.chk nprocshared=4 mem=7GB #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 000144795 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 32 32 14 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 3 4 5 6 13 14 13 14 9 11 13 10 12 14 15 21 16 22 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.5147 1.5146 1.6733 1.6731 1.4241 1.4241 1.3051 1.3053 1.3949 1.3947 1.5023 1.3895 1.3894 1.5023 1.3949 1.0864 1.3949 1.0862 1.3949 1.0859 1.3949 1.0855 1.3948 1.0862 1.3948 1.0861 1.395 1.0861 1.3949 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 2 2 9 9 11 10 10 12 7 7 15 8 8 16 7 7 17 8 8 18 3 3 5 4 4 6 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 1 2 3 4 5 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 19 19 19 20 20 20 4 6 13 14 13 14 11 13 13 12 14 14 15 21 21 16 22 22 17 23 23 18 24 24 5 7 7 6 8 8 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 112.3789 98.4403 121.0689 121.0777 121.666 121.6761 119.9964 120.0064 119.9972 120.7751 119.6213 119.6037 120.0033 121.8881 118.1086 119.6142 122.2389 118.1469 120.0085 122.1574 117.8334 119.6107 122.5153 117.8732 121.9956 120.6204 117.3827 121.9874 120.6257 117.3854 119.9982 120.0303 119.9715 119.9984 120.0319 119.9697 119.9931 120.0356 119.9713 120.0007 120.0336 119.9656 120.0005 120.003 119.9965 120.0009 120.0024 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 6 5 1 1 1 1 2 2 2 2 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 4 5 6 13 13 14 14 13 13 14 14 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 13 14 13 14 5 7 6 8 3 7 4 8 15 21 15 21 17 23 17 23 3 5 3 5 16 22 16 22 18 24 18 24 4 6 4 6 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 -80.2722 80.2675 -87.5228 87.5158 81.232 -99.2007 -81.223 99.2307 -1.328 179.0914 1.3302 -179.1095 -0.0132 179.9782 -179.9882 0.0032 0.0129 179.7069 179.9879 -0.3181 -179.5967 -0.01 0.4283 -179.985 -0.0038 -179.9855 -179.9962 0.022 0.0038 -179.6834 179.9962 0.3091 179.5758 0.0092 -0.4167 -179.9834 0.0134 179.9967 -179.9784 0.005 0.0037 179.9972 179.9862 -0.0203 -0.0128 179.9212 -179.7198 0.2141 -0.0037 -179.9294 179.6978 -0.2279 -0.0132 -179.986 -179.9966 0.0307 -0.0037 179.9752 -179.9972 -0.0183 0.0129 179.9857 -179.9211 0.0517 0.0037 -179.9752 179.9295 -0.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55726 LenC2= 9359 LenP2D= 29369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00711 0.00735 0.01532 0.01651 0.01727 0.01773 0.02019 0.02150 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02171 0.02188 0.02196 0.02222 0.02300 0.02699 0.04051 0.09346 0.14734 0.15601 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16029 0.16992 0.22000 0.22000 0.22008 0.22020 0.22115 0.23317 0.23474 0.23940 0.24325 0.24891 0.24937 0.25001 0.25374 0.27845 0.32130 0.32715 0.35232 0.35249 0.35262 0.35262 0.35266 0.35271 0.35276 0.35293 0.35333 0.35532 0.35923 0.39044 0.40992 0.41637 0.42252 0.42365 0.42468 0.42814 0.46442 0.46478 0.46481 0.46496 0.46613 0.46851 0.47337 0.52849 0.64191 0.65121 0.71442 RFO step: Lambda=-1.93042255D-06. 1 2 3 0.00222641 0.00000628 0.00000000 0.00000267 0.00000112 0.00000112 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.30371 3.30373 3.30484 3.30489 2.57648 2.57643 2.57760 2.57762 2.68200 2.68213 2.83057 2.68198 2.68210 2.83066 2.66476 2.06775 2.66477 2.06775 2.66474 2.06772 2.66476 2.06772 2.67468 2.06998 2.67469 2.06998 2.67483 2.06998 2.67482 2.06998 2.07071 2.07072 2.06641 2.06971 2.22595 2.22599 2.22500 2.22493 2.09200 2.09542 2.09573 2.09201 2.09543 2.09571 2.09328 2.07506 2.11484 2.09328 2.07508 2.11482 2.09308 2.07517 2.11493 2.09308 2.07520 2.11490 2.24140 2.01658 2.01518 2.24153 2.01670 2.01530 2.09798 2.08995 2.09525 2.09797 2.08997 2.09524 2.09813 2.08990 2.09516 2.09811 2.08991 2.09516 2.09188 2.09560 2.09570 2.09190 2.09559 2.09569 1.10366 -1.10387 -1.09847 1.09903 0.21908 -3.08255 -0.21835 3.08029 -0.22197 3.07955 0.22094 -3.07759 -0.00571 3.13967 -3.13853 0.00685 0.00581 -3.13913 3.13863 -0.00631 -3.08680 -0.08392 0.06358 3.06646 0.00586 -3.13964 3.13857 -0.00693 -0.00596 3.13911 -3.13867 0.00640 3.08803 0.08255 -0.06247 -3.06794 0.00185 3.14137 3.13957 -0.00410 -0.00196 -3.14146 -3.13955 0.00413 -0.00206 3.14145 -3.14023 0.00328 0.00215 -3.14138 3.14019 -0.00334 0.00190 3.13864 -3.13761 -0.00087 -0.00186 -3.13860 3.13764 0.00090 -0.00180 -3.13853 3.13787 0.00113 0.00176 3.13850 -3.13789 -0.00115 -0.00004 -0.00004 -0.00024 -0.00025 0.00003 0.00003 -0.00018 -0.00019 0.00004 0.00003 -0.00014 0.00004 0.00003 -0.00018 -0.00005 0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00012 -0.00033 -0.00010 -0.00011 0.00012 0.00013 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00006 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00006 -0.00010 0.00002 0.00009 -0.00010 0.00002 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00013 -0.00012 -0.00025 0.00023 0.00002 0.00008 -0.00005 0.00001 0.00009 0.00003 -0.00005 -0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 0.00083 0.00028 0.00027 0.00024 0.00024 -0.00031 -0.00031 0.00008 0.00002 -0.00045 0.00010 0.00004 -0.00048 -0.00003 -0.00001 -0.00004 -0.00001 -0.00006 -0.00001 -0.00007 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00029 -0.00049 0.00012 0.00010 0.00040 0.00040 0.00005 -0.00012 0.00008 0.00004 -0.00010 0.00007 -0.00003 -0.00013 0.00016 -0.00003 -0.00014 0.00017 -0.00007 -0.00012 0.00019 -0.00007 -0.00013 0.00019 -0.00058 0.00008 0.00060 -0.00053 0.00010 0.00065 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00019 -0.00024 -0.00152 0.00174 -0.00106 -0.00022 0.00130 -0.00048 0.00169 0.00089 -0.00206 -0.00033 0.00008 0.00008 -0.00017 -0.00017 -0.00010 -0.00006 0.00015 0.00019 -0.00025 0.00037 -0.00050 0.00012 -0.00003 -0.00007 0.00021 0.00017 0.00004 0.00003 -0.00020 -0.00020 0.00070 -0.00074 0.00094 -0.00050 -0.00006 -0.00010 -0.00006 -0.00010 0.00003 0.00008 0.00007 0.00012 0.00010 -0.00007 0.00005 -0.00011 -0.00006 0.00010 -0.00005 0.00010 0.00005 0.00007 0.00010 0.00012 -0.00005 -0.00007 -0.00009 -0.00011 -0.00007 -0.00009 0.00009 0.00007 0.00006 0.00008 -0.00009 -0.00007 -0.00018 -0.00018 -0.00084 -0.00085 0.00017 0.00016 -0.00026 -0.00028 0.00002 0.00001 -0.00024 0.00000 0.00000 -0.00034 -0.00008 0.00000 -0.00008 0.00000 -0.00007 -0.00001 -0.00007 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00007 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 -0.00028 -0.00170 -0.00089 -0.00091 0.00006 0.00015 0.00002 -0.00021 0.00019 0.00004 -0.00024 0.00020 -0.00001 -0.00016 0.00017 -0.00002 -0.00017 0.00019 -0.00001 -0.00016 0.00017 -0.00002 -0.00017 0.00019 -0.00010 0.00037 0.00042 -0.00051 0.00000 -0.00003 -0.00004 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 0.00014 -0.00010 -0.00003 0.00013 -0.00010 0.00009 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00239 -0.00184 -0.00419 0.00204 -0.00278 0.00272 0.00033 0.00472 0.00427 -0.00122 -0.00055 -0.00493 -0.00043 -0.00035 -0.00023 -0.00015 0.00056 0.00021 0.00036 0.00001 -0.00013 0.00458 0.00007 0.00478 -0.00011 0.00021 -0.00009 0.00022 -0.00003 -0.00006 -0.00005 -0.00008 -0.00418 -0.00033 -0.00417 -0.00031 0.00016 0.00021 0.00007 0.00012 0.00016 0.00007 -0.00017 -0.00026 -0.00043 -0.00017 -0.00006 0.00019 0.00014 -0.00008 0.00017 -0.00005 -0.00002 0.00010 -0.00007 0.00005 -0.00005 -0.00018 0.00004 -0.00009 0.00016 0.00004 -0.00010 -0.00022 -0.00009 0.00003 0.00012 0.00025 0.00066 0.00065 -0.00056 -0.00058 0.00040 0.00041 -0.00057 -0.00059 0.00010 0.00003 -0.00069 0.00011 0.00004 -0.00081 -0.00012 -0.00001 -0.00013 0.00000 -0.00013 -0.00002 -0.00014 -0.00002 -0.00007 -0.00005 -0.00007 -0.00005 -0.00010 -0.00004 -0.00009 -0.00004 -0.00004 -0.00004 0.00001 -0.00218 -0.00078 -0.00081 0.00046 0.00055 0.00007 -0.00034 0.00027 0.00007 -0.00034 0.00028 -0.00004 -0.00029 0.00033 -0.00005 -0.00031 0.00036 -0.00008 -0.00027 0.00035 -0.00009 -0.00029 0.00038 -0.00069 0.00045 0.00101 -0.00105 0.00010 0.00062 -0.00008 0.00014 -0.00006 -0.00007 0.00013 -0.00006 -0.00001 0.00014 -0.00013 0.00000 0.00012 -0.00012 0.00015 -0.00001 -0.00014 0.00014 0.00000 -0.00014 0.00258 -0.00207 -0.00571 0.00378 -0.00384 0.00249 0.00163 0.00425 0.00596 -0.00033 -0.00261 -0.00526 -0.00035 -0.00026 -0.00040 -0.00032 0.00046 0.00015 0.00051 0.00020 -0.00039 0.00495 -0.00044 0.00490 -0.00014 0.00014 0.00012 0.00039 0.00001 -0.00003 -0.00025 -0.00028 -0.00349 -0.00107 -0.00323 -0.00081 0.00010 0.00010 0.00001 0.00002 0.00018 0.00014 -0.00010 -0.00014 -0.00033 -0.00024 -0.00001 0.00008 0.00008 0.00002 0.00011 0.00005 0.00003 0.00017 0.00003 0.00017 -0.00010 -0.00024 -0.00006 -0.00020 0.00008 -0.00006 -0.00001 -0.00015 -0.00003 0.00011 0.00003 0.00017 3.30437 3.30438 3.30428 3.30431 2.57688 2.57684 2.57703 2.57703 2.68210 2.68215 2.82988 2.68209 2.68215 2.82984 2.66464 2.06774 2.66464 2.06774 2.66461 2.06770 2.66462 2.06770 2.67461 2.06993 2.67461 2.06993 2.67473 2.06994 2.67473 2.06994 2.07067 2.07068 2.06642 2.06752 2.22517 2.22518 2.22546 2.22548 2.09206 2.09509 2.09600 2.09208 2.09508 2.09598 2.09324 2.07476 2.11517 2.09323 2.07477 2.11518 2.09300 2.07490 2.11528 2.09299 2.07490 2.11528 2.24071 2.01703 2.01619 2.24049 2.01679 2.01591 2.09790 2.09010 2.09519 2.09790 2.09010 2.09518 2.09811 2.09003 2.09504 2.09811 2.09004 2.09504 2.09203 2.09559 2.09555 2.09203 2.09559 2.09555 1.10623 -1.10595 -1.10418 1.10281 0.21524 -3.08005 -0.21671 3.08454 -0.21601 3.07922 0.21833 -3.08285 -0.00605 3.13941 -3.13893 0.00653 0.00627 -3.13898 3.13914 -0.00611 -3.08719 -0.07897 0.06314 3.07136 0.00572 -3.13950 3.13869 -0.00654 -0.00595 3.13908 -3.13891 0.00612 3.08454 0.08149 -0.06570 -3.06875 0.00195 3.14147 3.13959 -0.00408 -0.00177 -3.14132 -3.13965 0.00399 -0.00239 3.14121 -3.14024 0.00336 0.00223 -3.14136 3.14030 -0.00329 0.00193 3.13881 -3.13758 -0.00070 -0.00196 -3.13884 3.13758 0.00069 -0.00171 -3.13859 3.13786 0.00099 0.00173 3.13862 -3.13786 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000069 0.009972 0.002226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.552862e-06 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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 3 4 5 6 13 14 13 14 9 11 13 10 12 14 15 21 16 22 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.7482 1.7483 1.7488 1.7489 1.3634 1.3634 1.364 1.364 1.4193 1.4193 1.4979 1.4192 1.4193 1.4979 1.4101 1.0942 1.4101 1.0942 1.4101 1.0942 1.4101 1.0942 1.4154 1.0954 1.4154 1.0954 1.4155 1.0954 1.4155 1.0954 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 3 5 1 1 2 2 9 9 11 10 10 12 7 7 15 8 8 16 7 7 17 8 8 18 3 3 5 4 4 6 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 1 2 3 4 5 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 19 19 19 20 20 20 4 6 13 14 13 14 11 13 13 12 14 14 15 21 21 16 22 22 17 23 23 18 24 24 5 7 7 6 8 8 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 118.3963 118.5855 127.5375 127.5397 127.4834 127.4793 119.8626 120.059 120.0765 119.8636 120.0592 120.0753 119.9364 118.8919 121.1713 119.936 118.8931 121.1705 119.9249 118.8985 121.1763 119.9248 118.9 121.1748 128.423 115.5413 115.4611 128.4305 115.5482 115.4681 120.2053 119.7456 120.049 120.2048 119.7466 120.0485 120.2138 119.7422 120.0439 120.213 119.7431 120.0438 119.856 120.0689 120.0745 119.8569 120.0683 120.0742 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 6 5 1 1 1 1 2 2 2 2 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 4 5 6 13 13 14 14 13 13 14 14 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 13 14 13 14 5 7 6 8 3 7 4 8 15 21 15 21 17 23 17 23 3 5 3 5 16 22 16 22 18 24 18 24 4 6 4 6 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 63.2349 -63.2473 -62.9375 62.9695 12.5524 -176.6169 -12.5103 176.4875 -12.7181 176.445 12.6588 -176.3329 -0.327 179.8899 -179.8245 0.3924 0.3329 -179.859 179.8304 -0.3615 -176.8606 -4.8085 3.6429 175.695 0.3358 -179.888 179.8268 -0.3971 -0.3414 179.8578 -179.8323 0.3669 176.9308 4.73 -3.5793 -175.7801 0.1063 179.9872 179.8843 -0.2347 -0.1121 -179.9925 -179.8831 0.2366 -0.1182 179.9917 -179.9219 0.188 0.1233 -179.9876 179.9195 -0.1915 0.1089 179.8308 -179.7717 -0.0498 -0.1064 -179.8285 179.7735 0.0515 -0.1029 -179.8248 179.7869 0.065 0.1008 179.8229 -179.7879 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.3065999999998 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,7,8,13,14,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:30SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s7;s8;s3s5s7;s4s6s8;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.464980 0.000000 1.514730 2.946159 0.000000 1.514585 2.946335 2.517002 0.000000 3.296180 1.673300 2.387609 3.475547 0.000000 3.296161 1.673132 3.475411 2.387687 2.534002 0.000000 3.566236 3.983665 2.542531 4.577385 2.400767 4.511125 0.000000 3.566487 3.983719 4.577690 2.542530 4.511371 2.400948 5.756604 0.000000 4.788380 4.469319 3.805101 5.602737 2.800581 4.987007 1.394895 6.374001 0.000000 4.780783 4.458457 5.593814 3.796764 4.977138 2.789888 6.365757 1.389501 6.711800 0.000000 3.771053 5.116209 2.925057 5.086235 3.666159 5.556332 1.394728 6.445794 2.415840 7.208128 0.000000 3.761438 5.106841 5.076530 2.914161 5.547593 3.658089 6.437691 1.389402 7.208345 2.415943 6.871800 0.000000 2.559073 2.606895 1.424086 3.295456 1.305058 3.254954 1.502330 4.738991 2.509727 5.456780 2.509467 5.507925 0.000000 2.559032 2.607060 3.295492 1.424058 3.255129 1.305287 4.738744 1.502280 5.465962 2.500207 5.516882 2.499899 3.509003 0.000000 5.885833 5.864056 4.958338 6.837230 4.195340 6.317818 2.416077 7.518647 1.394903 7.810988 2.789704 8.261813 3.792312 6.729058 0.000000 5.877265 5.853176 6.827935 4.948850 6.307812 4.184629 7.509954 2.406650 7.809533 1.394886 8.260276 2.789772 6.719621 3.781971 8.798600 0.000000 5.092601 6.370909 4.319935 6.420778 4.816519 6.776277 2.415993 7.579610 2.789729 8.241416 1.394900 7.969852 3.792147 6.770489 2.416040 9.201047 0.000000 5.082759 6.360921 6.410987 4.309025 6.766982 4.807174 7.571002 2.406522 8.240173 2.789650 7.968459 1.394886 6.761195 3.781722 9.201144 2.415943 8.958600 0.000000 6.012128 6.685330 5.164939 7.187839 5.027761 7.101962 2.789790 8.058539 2.415944 8.511538 2.416025 8.604378 4.292120 7.297996 1.394813 9.447148 1.394983 9.530861 0.000000 6.002619 6.674643 7.178126 5.154323 7.092117 5.017311 8.049710 2.778867 8.509680 2.415890 8.602427 2.416045 7.288463 4.281147 9.446690 1.394766 9.530327 1.394912 9.921901 0.000000 5.127601 4.054065 4.162767 5.670387 2.500282 4.601806 2.174183 6.215658 1.086400 6.376257 3.412687 7.215682 2.746322 5.311332 2.134007 7.502921 3.875704 8.228177 3.387332 8.355630 0.000000 5.120758 4.042802 5.661679 4.155754 4.591599 2.489787 6.207386 2.172705 6.376385 1.086160 7.215360 3.412324 5.302109 2.738951 7.504548 2.134214 8.229356 3.875402 8.357553 3.387327 5.881800 0.000000 3.274117 5.254272 2.595032 4.723875 4.040376 5.657908 2.176395 6.354223 3.413941 7.290335 1.085910 6.607853 2.750433 5.411775 3.875050 8.330777 2.130590 7.740558 3.385014 8.531443 4.334307 7.425939 0.000000 3.264335 5.245560 4.714151 2.584339 5.649685 4.033706 6.346403 2.174896 7.290806 3.413463 6.608366 1.085511 5.403141 2.743005 8.332539 3.874734 7.742419 2.130688 8.533738 3.384917 7.426493 4.333222 6.183000 0.000000 6.841517 6.465218 5.919312 7.686988 4.840860 6.902875 3.400559 8.159448 2.154523 8.291604 3.875863 8.981123 4.662770 7.434615 1.086159 9.230623 3.400151 9.854639 2.153818 9.969242 2.450396 7.886065 4.961157 9.147320 0.000000 6.833369 6.454424 7.678051 5.910354 6.892975 4.830371 8.150936 3.392104 8.289779 2.154495 8.979279 3.875895 7.425424 4.653095 9.230261 1.086124 9.854221 3.400006 9.969358 2.153727 7.883952 2.450910 9.145332 4.960807 9.549400 0.000000 5.596633 7.268229 4.950137 7.019599 5.778315 7.637392 3.400379 8.259748 3.875780 9.002779 2.154487 8.499684 4.662483 7.501605 3.400021 9.904662 1.086051 9.449688 2.153879 10.110679 4.961715 9.081913 2.445609 8.173982 4.296683 10.601173 0.000000 5.586859 7.258826 7.010076 4.939550 7.628600 5.769663 8.251392 3.392035 9.001340 3.875818 8.498071 2.154551 7.492707 4.652850 9.904473 3.399997 9.449386 1.086169 10.110892 2.153852 9.080611 4.961531 8.171821 2.446095 10.601289 4.296582 9.835701 0.000000 7.033865 7.753945 6.225246 8.235950 6.089698 8.146219 3.875798 9.029482 3.400128 9.438531 3.400168 9.535963 5.378128 8.334463 2.154028 10.307741 2.154111 10.397014 1.086008 10.758978 4.279021 9.287197 4.275938 9.471349 2.480480 10.790223 2.480484 10.942358 0.000000 7.024317 7.743300 8.226330 6.214625 8.136433 6.079250 9.020667 3.864974 9.436090 3.400165 9.533470 3.400259 8.325022 5.367254 10.306646 2.154061 10.395879 2.154131 10.758337 1.086107 9.284674 4.279219 9.468528 4.276025 10.789447 2.480425 10.941563 2.480431 11.547101 0.000000 0.5185837 0.1649961 0.1572712 -13.99171 -10.01422 -10.01386 -9.93318 -9.93231 -9.91859 -9.91840 -9.91681 -9.91631 -9.91503 -9.91492 -9.91478 -9.91464 -9.91456 -9.91428 -7.80265 -7.77068 -5.82432 -5.81669 -5.81505 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AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,7,8,13,14,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:30SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s7;s8;s3s5s7;s4s6s8;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195494 0.000000 1.748248 3.302131 0.000000 1.748259 3.302101 3.003302 0.000000 3.302369 1.748845 2.455785 3.881085 0.000000 3.302482 1.748871 3.881092 2.455850 3.007292 0.000000 4.115934 4.115756 2.421484 5.042976 2.420909 5.045215 0.000000 4.115986 4.115822 5.042195 2.421592 5.044573 2.421049 6.514104 0.000000 5.317097 4.518671 3.723039 6.087658 2.797057 5.572424 1.419253 7.233310 0.000000 5.317145 4.518759 6.086656 3.723134 5.571513 2.797193 7.232859 1.419245 7.722205 0.000000 4.519992 5.317564 2.798118 5.576906 3.722495 6.095870 1.419320 7.244360 2.456573 8.115204 0.000000 4.520000 5.317597 5.575743 2.798232 6.094945 3.722630 7.243858 1.419309 8.115160 2.456568 7.746678 0.000000 2.796393 2.796818 1.363414 3.696900 1.364005 3.699214 1.497876 5.277313 2.527363 6.061431 2.527642 6.069444 0.000000 2.796407 2.796804 3.697008 1.363388 3.699386 1.364018 5.278506 1.497919 6.062988 2.527397 6.071061 2.527656 3.931874 0.000000 6.553380 5.925337 4.870555 7.363073 4.206632 6.944594 2.449535 8.492561 1.410128 8.964929 2.829694 9.307885 3.820717 7.383736 0.000000 6.553426 5.925442 7.361680 4.870676 6.943331 4.206792 8.491479 2.449528 8.964284 1.410134 9.307298 2.829696 7.381650 3.820756 10.149394 0.000000 5.926761 6.553270 4.207932 6.947893 4.869482 7.370069 2.449443 8.501955 2.829478 9.304683 1.410120 8.989344 3.820814 7.390334 2.449799 10.452793 0.000000 5.926779 6.553337 6.946364 4.208067 7.368809 4.869655 8.500832 2.449442 9.304027 2.829487 8.988697 1.410130 7.388202 3.820846 10.452765 2.449806 10.173914 0.000000 6.813957 6.813079 5.068057 7.738661 5.066722 7.740629 2.830476 9.065210 2.449492 9.691004 2.449655 9.705393 4.328346 7.969460 1.415381 10.841736 1.415458 10.854598 0.000000 6.813979 6.813163 7.737025 5.068182 7.739207 5.066890 9.063827 2.830460 9.690069 2.449492 9.704489 2.449651 7.967110 4.328373 10.841432 1.415383 10.854319 1.415453 11.383599 0.000000 5.448037 3.979739 4.062865 6.063157 2.422155 5.113490 2.170764 6.973935 1.094207 7.298188 3.440682 8.004322 2.719352 5.823521 2.187015 8.556250 3.923527 9.164358 3.448416 9.414701 0.000000 5.448112 3.979857 6.062478 4.062946 5.112858 2.422261 6.973865 2.170768 7.298562 1.094204 8.004713 3.440681 5.822368 2.719395 8.557251 2.187009 9.165330 3.923533 9.415960 3.448410 6.742762 0.000000 3.981902 5.449351 2.423228 5.124073 4.062792 6.075942 2.170884 6.993969 3.440704 8.014715 1.094192 7.332133 2.719891 5.838245 3.923729 9.179147 2.187047 8.591291 3.448576 9.440611 4.331684 8.032276 0.000000 3.981910 5.449374 5.123143 2.423338 6.075259 4.062918 6.993817 2.170890 8.014991 3.440706 7.332483 1.094191 5.836991 2.719909 9.180034 3.923730 8.592279 2.187040 9.441828 3.448562 8.032205 4.331694 6.785551 0.000000 7.480701 6.484762 5.845795 8.212848 4.845639 7.536596 3.441232 9.165416 2.172804 9.500609 3.925078 10.060690 4.698292 8.101968 1.095387 10.659201 3.443107 11.159974 2.180795 11.438600 2.520012 9.002512 5.019099 10.017969 0.000000 7.480758 6.484892 8.211428 5.845918 7.535282 4.845801 9.164189 3.441231 9.499792 2.172819 10.059947 3.925078 8.099808 4.698340 10.659017 1.095385 11.159820 3.443106 11.438716 2.180789 9.001340 2.520018 10.016949 5.019098 11.076202 0.000000 6.486765 7.480955 4.847072 7.543499 5.844813 8.222857 3.441165 9.181043 3.924864 10.064061 2.172760 9.532760 4.698504 8.112793 3.443061 11.167826 1.095388 10.692890 2.180809 11.460489 5.018899 10.009064 2.520020 9.045325 4.349318 11.920001 0.000000 6.486776 7.481016 7.541859 4.847211 8.221529 5.844987 9.179738 3.441166 10.063217 3.924871 9.531900 2.172777 8.110548 4.698536 11.167588 3.443063 10.692670 1.095385 11.460549 2.180802 10.007933 5.018903 9.044119 2.520020 11.919948 4.349309 11.120172 0.000000 7.883436 7.882420 6.136887 8.804680 6.135447 8.806582 3.926250 10.092275 3.441692 10.691489 3.441856 10.706704 5.424117 9.033718 2.181328 11.807464 2.181458 11.821245 1.095774 12.338128 4.355817 10.413671 4.355987 10.440947 2.512914 12.380087 2.512999 12.403618 0.000000 7.883457 7.882511 8.802865 6.137020 8.804997 6.135622 10.090560 3.926236 10.690205 3.441693 10.705444 3.441856 9.031119 5.424147 11.806785 2.181326 11.820587 2.181453 12.337745 1.095777 10.412082 4.355809 10.439391 4.355974 12.379596 2.512899 12.403177 2.512988 13.266802 0.000000 0.5895856 0.1297925 0.1296523 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 11026 NPrTT= 55726 LenC2= 9029 LenP2D= 28025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.99D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 214 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1552.68401387895 -1552.85429459289 -0.170280713943 -1552.52139180625 0.332902786643 -1552.22444931129 0.296942494956 -1552.22447574603 -0.000026434734 -1552.28245206294 -0.057976316908 -1552.79928921411 -0.516837151172 -1550.98868010296 1.810609111153 -1553.02612424408 -2.037444141129 -1552.98656935874 0.039554885348 -1553.15091871838 -0.164349359645 -1553.15685574604 -0.005937027659 -1553.15821882912 -0.001363083082 -1553.16076839286 -0.002549563735 -1553.16203703583 -0.001268642974 -1553.16231752673 -0.000280490897 -1553.16235630984 -0.000038783115 -1553.16235810649 -0.000001796642 -1553.16235870089 -0.000000594403 -1553.16235878314 -0.000000082256 -1553.16235880825 -0.000000025108 -1553.16235880894 -0.000000000684 -1553.16235880915 -0.000000000212 -1553.16235880917 -0.000000000017 -1553.16235881 24 1.549463589467e+03 -7.017719207560e+03 2.232928867003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26930206e-03 1.47240368e+00 -2.39615798e-02 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 16 16 7 7 7 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 0.000256268 0.086838317 -0.156225085 -0.000009307 -0.073248448 -0.004323212 0.134137646 -0.030088710 0.063389844 -0.134209599 -0.029870676 0.063510908 0.031362036 0.034930209 0.022829566 -0.031279899 0.035018206 0.022428525 -0.024085419 -0.023324331 -0.006233944 0.029788633 -0.028569453 -0.006448097 0.004293788 0.005124857 0.020695164 -0.007262126 0.007939326 0.023410476 0.003462208 0.002317434 -0.017868140 -0.006626153 0.005079594 -0.020253864 0.031009275 -0.006587865 -0.001378981 -0.030206839 -0.007245470 -0.001060227 0.000879753 0.001578520 0.008952716 -0.001248132 0.001895249 0.009680840 0.003670520 0.003234386 -0.007998239 -0.004143040 0.003614927 -0.008832251 0.010711827 0.009444449 -0.001286434 -0.010741044 0.009540070 -0.001282120 -0.005878898 -0.005465408 0.000925823 0.006000914 -0.005605344 0.000723575 -0.005979539 -0.006261726 -0.001925722 0.006154785 -0.006442485 -0.001824102 0.001857696 0.001778071 0.005614609 -0.001941040 0.001866834 0.005616080 0.002268017 0.001765824 -0.005495559 -0.002319521 0.001815329 -0.005404718 0.005204387 0.004489425 0.000033113 -0.005127201 0.004438888 0.000029454 0.156225085 0.032793322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1553.33164076965 -1553.33167875348 -0.000037983832 -1553.33157841318 0.000100340306 -1553.33168358578 -0.000105172606 -1553.33169241917 -0.000008833392 -1553.33169230089 0.000000118279 -1553.33169261077 -0.000000309878 -1553.33169264622 -0.000000035446 -1553.33169264696 -0.000000000739 -1553.33169264722 -0.000000000263 -1553.33169264733 -0.000000000106 -1553.33169264735 -0.000000000023 -1553.33169265 12 1.547407362801e+03 -6.853324897657e+03 2.151947549297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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0.15360 1.17457 0.81387 0.79952 0.26490 0.87504 0.80729 0.83410 0.09266 0.13310 0.03829 1.17457 0.81387 0.79953 0.26484 0.87488 0.80739 0.83411 0.09250 0.13322 0.03843 1.17441 0.81415 0.75608 0.52132 0.87649 0.79626 0.93336 0.07010 0.18608 0.09204 1.17441 0.81415 0.75608 0.52132 0.87620 0.79654 0.93336 0.07048 0.18569 0.09204 1.17441 0.81415 0.75609 0.52133 0.87677 0.79560 0.93369 0.07167 0.18237 0.09403 1.17441 0.81415 0.75609 0.52133 0.87648 0.79588 0.93370 0.07207 0.18196 0.09404 1.17444 0.81416 0.75960 0.52494 0.88958 0.79213 0.91209 0.17351 0.21569 -0.03155 1.17444 0.81416 0.75960 0.52494 0.88924 0.79247 0.91209 0.17366 0.21553 -0.03155 0.51079 0.21480 0.51079 0.21480 0.51080 0.21452 0.51080 0.21452 0.51526 0.25261 0.51526 0.25261 0.51526 0.25262 0.51526 0.25262 0.51535 0.25225 0.51535 0.25225 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 S S N N N 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 0.562813 0.561661 -0.473435 -0.473439 -0.473355 -0.473377 0.279017 0.279017 -0.320537 -0.320557 -0.321295 -0.321300 0.166648 0.166657 -0.220296 -0.220292 -0.220118 -0.220117 -0.224587 -0.224579 0.274404 0.274410 0.274686 0.274684 0.232131 0.232134 0.232113 0.232116 0.232396 0.232395 0.00000 7.59865581e-04 6.38506732e-01 -9.55980345e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0019 1.6229 -0.0243 1.6231 -106.9583 -129.1722 -124.6378 -0.0197 0.0000 0.2845 13.2978 -8.9161 -4.3817 -0.0197 0.0000 0.2845 0.0069 26.2541 -11.1029 -0.2417 119.8897 -5.1713 -0.0860 29.8443 -2.8603 0.0014 -8367.2268 -1254.6458 -1197.2448 1.5982 0.0789 1.5841 -0.5921 0.0736 1.8424 -1701.2658 -1580.0453 -411.8661 6.5672 0.0172 0.5090 0 -1553.3316926 3.773E-9 1.185E-4 9.8865802,-6.628904,-3.2576762,-0.0146767,-0.0000153,0.2115375 C01 [X(C14H10N4S2)] 0.0007599 0.6385067 -0.0095598 @ -0.000012840 -0.000076084 0.000168673 -0.000012817 -0.000232291 -0.000201045 -0.000106971 0.000089864 -0.000109226 0.000067436 0.000035853 -0.000115539 -0.000441947 0.000277975 -0.000095364 0.000401789 0.000218384 -0.000107899 -0.000177614 -0.000081291 -0.000094708 0.000168357 -0.000173499 -0.000092467 0.000086164 0.000042977 0.000075491 -0.000106687 0.000024489 0.000080248 0.000090701 0.000090110 -0.000045838 -0.000115504 0.000073313 -0.000052331 0.000333990 -0.000190606 0.000294607 -0.000203683 0.000065914 0.000305644 -0.000033431 -0.000024055 0.000004987 0.000043401 -0.000017217 0.000000050 -0.000013289 -0.000026527 0.000014248 0.000027615 -0.000022090 0.000016995 -0.000037342 -0.000006363 -0.000012965 0.000031007 -0.000005825 -0.000010487 -0.000038511 -0.000011922 -0.000025570 0.000042488 -0.000012206 -0.000024439 -0.000032157 -0.000022320 0.000026047 0.000036601 -0.000022364 0.000025949 0.000007086 0.000002521 -0.000016071 -0.000005252 0.000003975 -0.000014432 0.000010664 0.000008453 0.000013711 -0.000009292 0.000009391 0.000012053 -0.000001707 -0.000008075 -0.000010204 0.000001746 -0.000010483 -0.000010119 288.3065999999998 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,7,8,13,14,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:30SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s7;s8;s3s5s7;s4s6s8;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000144795 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.3065999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,7,8,13,14,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:30SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s7;s8;s3s5s7;s4s6s8;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5595.inp" -scrdir="/scratch/" chk=000144795-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 000144795 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 32 32 14 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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| 0.000415 0.000124 0.093890 0.031079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.528454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.6382831649 236 544 236 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.3065999999998 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,7,8,13,14,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:30SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s7;s8;s3s5s7;s4s6s8;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195494 0.000000 1.748249 3.302130 0.000000 1.748259 3.302100 3.003302 0.000000 3.302370 1.748844 2.455785 3.881085 0.000000 3.302483 1.748871 3.881092 2.455850 3.007292 0.000000 4.115934 4.115756 2.421484 5.042976 2.420909 5.045215 0.000000 4.115987 4.115823 5.042196 2.421593 5.044573 2.421050 6.514104 0.000000 5.317098 4.518670 3.723039 6.087658 2.797057 5.572424 1.419253 7.233310 0.000000 5.317145 4.518760 6.086656 3.723134 5.571513 2.797194 7.232860 1.419245 7.722206 0.000000 4.519992 5.317564 2.798118 5.576906 3.722496 6.095870 1.419320 7.244360 2.456573 8.115204 0.000000 4.520000 5.317596 5.575743 2.798232 6.094945 3.722630 7.243858 1.419308 8.115160 2.456568 7.746678 0.000000 2.796393 2.796817 1.363413 3.696899 1.364005 3.699213 1.497876 5.277313 2.527364 6.061431 2.527643 6.069444 0.000000 2.796407 2.796804 3.697008 1.363388 3.699387 1.364018 5.278506 1.497919 6.062988 2.527397 6.071061 2.527655 3.931874 0.000000 6.553380 5.925337 4.870555 7.363073 4.206632 6.944594 2.449534 8.492562 1.410128 8.964929 2.829694 9.307885 3.820717 7.383736 0.000000 6.553426 5.925442 7.361680 4.870676 6.943331 4.206793 8.491480 2.449528 8.964285 1.410134 9.307298 2.829696 7.381650 3.820756 10.149394 0.000000 5.926762 6.553269 4.207932 6.947893 4.869483 7.370069 2.449443 8.501956 2.829479 9.304684 1.410120 8.989344 3.820815 7.390335 2.449799 10.452794 0.000000 5.926780 6.553338 6.946364 4.208068 7.368809 4.869655 8.500833 2.449442 9.304027 2.829487 8.988697 1.410131 7.388202 3.820846 10.452766 2.449806 10.173914 0.000000 6.813957 6.813079 5.068056 7.738661 5.066722 7.740628 2.830476 9.065210 2.449492 9.691004 2.449655 9.705393 4.328347 7.969460 1.415382 10.841736 1.415458 10.854598 0.000000 6.813979 6.813163 7.737024 5.068182 7.739207 5.066890 9.063827 2.830460 9.690069 2.449491 9.704488 2.449651 7.967110 4.328373 10.841432 1.415382 10.854319 1.415453 11.383599 0.000000 5.448037 3.979738 4.062865 6.063156 2.422155 5.113490 2.170764 6.973935 1.094207 7.298188 3.440682 8.004322 2.719352 5.823521 2.187015 8.556250 3.923527 9.164358 3.448417 9.414701 0.000000 5.448112 3.979857 6.062478 4.062946 5.112858 2.422261 6.973866 2.170768 7.298563 1.094205 8.004712 3.440680 5.822368 2.719395 8.557251 2.187009 9.165331 3.923534 9.415960 3.448409 6.742762 0.000000 3.981903 5.449351 2.423228 5.124073 4.062792 6.075942 2.170884 6.993969 3.440704 8.014715 1.094192 7.332133 2.719891 5.838245 3.923729 9.179148 2.187047 8.591292 3.448576 9.440611 4.331684 8.032276 0.000000 3.981910 5.449374 5.123143 2.423338 6.075260 4.062919 6.993817 2.170890 8.014992 3.440706 7.332482 1.094191 5.836991 2.719909 9.180034 3.923730 8.592279 2.187041 9.441828 3.448562 8.032205 4.331694 6.785551 0.000000 7.480701 6.484761 5.845794 8.212847 4.845639 7.536595 3.441232 9.165415 2.172803 9.500609 3.925078 10.060690 4.698292 8.101968 1.095387 10.659201 3.443107 11.159974 2.180794 11.438599 2.520012 9.002512 5.019099 10.017968 0.000000 7.480759 6.484893 8.211428 5.845918 7.535282 4.845801 9.164190 3.441231 9.499793 2.172819 10.059947 3.925079 8.099809 4.698340 10.659017 1.095386 11.159821 3.443106 11.438716 2.180789 9.001340 2.520018 10.016950 5.019099 11.076202 0.000000 6.486765 7.480954 4.847072 7.543498 5.844814 8.222857 3.441165 9.181043 3.924864 10.064060 2.172760 9.532760 4.698504 8.112793 3.443061 11.167826 1.095387 10.692890 2.180809 11.460488 5.018899 10.009064 2.520019 9.045324 4.349318 11.920002 0.000000 6.486777 7.481016 7.541859 4.847211 8.221529 5.844988 9.179738 3.441166 10.063218 3.924870 9.531900 2.172778 8.110548 4.698536 11.167588 3.443063 10.692670 1.095386 11.460549 2.180802 10.007933 5.018903 9.044120 2.520020 11.919948 4.349309 11.120172 0.000000 7.883436 7.882419 6.136887 8.804680 6.135447 8.806582 3.926250 10.092275 3.441692 10.691489 3.441856 10.706703 5.424117 9.033718 2.181328 11.807464 2.181458 11.821245 1.095774 12.338128 4.355817 10.413671 4.355987 10.440947 2.512913 12.380087 2.513000 12.403618 0.000000 7.883458 7.882511 8.802865 6.137021 8.804997 6.135623 10.090561 3.926236 10.690206 3.441693 10.705444 3.441856 9.031120 5.424147 11.806786 2.181327 11.820587 2.181452 12.337746 1.095778 10.412082 4.355809 10.439391 4.355975 12.379596 2.512899 12.403177 2.512988 13.266803 0.000000 C14H10N4S2 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 0 288.3065999999998 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,7,8,13,14,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2/rA:30SSN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s7;s8;s7;s8;s3s5s7;s4s6s8;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5895856 0.1297925 0.1296523 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= 11026 NPrTT= 55726 LenC2= 9029 LenP2D= 28025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.99D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1552.84824377038 -1552.62656506496 0.221678705422 -1553.13315767968 -0.506592614726 -1553.18814074062 -0.054983060934 -1553.13764906260 0.050491678016 -1553.29369747798 -0.156048415375 -1553.32909257089 -0.035395092916 -1553.33085119054 -0.001758619644 -1553.33150267637 -0.000651485840 -1553.33152122967 -0.000018553298 -1553.33152070421 0.000000525467 -1553.33152393822 -0.000003234011 -1553.33170402693 -0.000180088713 -1553.33170082354 0.000003203393 -1553.33170434801 -0.000003524470 -1553.33170345981 0.000000888200 -1553.33170454905 -0.000001089245 -1553.33170457151 -0.000000022457 -1553.33170458157 -0.000000010063 -1553.33170458180 -0.000000000225 -1553.33170458186 -0.000000000064 -1553.33170458184 0.000000000025 -1553.33170458 22 1.547407241254e+03 -6.853324416196e+03 2.151947187195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727715. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.32D-14 1.08D-09 XBig12= 1.66D+03 2.87D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.32D-14 1.08D-09 XBig12= 2.14D+03 1.93D+01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.32D-14 1.08D-09 XBig12= 1.12D+01 6.88D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.32D-14 1.08D-09 XBig12= 1.13D-02 1.29D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.32D-14 1.08D-09 XBig12= 6.05D-06 3.86D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 23 vectors produced by pass 5 Test12= 1.32D-14 1.08D-09 XBig12= 3.77D-10 2.49D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.08D-09 XBig12= 9.16D-14 2.68D-08. 2 vectors produced by pass 7 Test12= 1.32D-14 1.08D-09 XBig12= 1.69D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 469 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.572 0.001 214.527 0.006 -6.495 140.108 875.355 0.030 782.420 0.145 -47.789 266.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT26965.600S 2017-07-22T06:46:45.000+02:00 -88.19266 -88.19244 -14.04373 -14.04372 -14.04371 -14.04369 -10.01239 -10.01238 -9.93543 -9.93543 -9.91985 -9.91985 -9.91709 -9.91708 -9.91704 -9.91704 -9.91674 -9.91674 -9.91672 -9.91672 -7.78883 -7.78860 -5.81243 -5.81221 -5.80549 -5.80525 -5.80077 -5.80056 -0.92002 -0.88863 -0.85157 -0.79212 -0.78745 -0.78640 -0.74217 -0.69809 -0.68774 -0.68511 -0.67572 -0.65196 -0.60007 -0.56199 -0.55991 -0.55073 -0.53271 -0.50741 -0.49057 -0.47728 -0.44215 -0.42664 -0.41756 -0.41220 -0.40573 -0.40199 -0.39569 -0.38360 -0.38333 -0.38269 -0.37739 -0.37682 -0.34029 -0.32908 -0.32562 -0.32227 -0.31485 -0.31098 -0.30840 -0.30657 -0.28448 -0.26489 -0.25297 -0.24184 -0.23677 -0.23505 -0.23455 -0.22500 -0.22325 -0.16050 -0.10842 -0.08845 -0.05597 -0.04654 -0.04525 -0.04412 -0.01638 -0.01010 0.01469 0.02781 0.09833 0.09960 0.10102 0.10439 0.12479 0.12485 0.12736 0.13404 0.13418 0.15430 0.16004 0.16007 0.16041 0.19672 0.20381 0.20449 0.20640 0.20684 0.23499 0.24089 0.24407 0.24677 0.25641 0.26521 0.26850 0.27009 0.27249 0.28404 0.30798 0.31012 0.32453 0.32508 0.32955 0.32985 0.33058 0.33622 0.34578 0.35473 0.35657 0.37291 0.37501 0.37958 0.38037 0.38048 0.38609 0.38812 0.38841 0.39356 0.39705 0.40608 0.40734 0.41242 0.41310 0.41673 0.44391 0.46107 0.46126 0.46674 0.47065 0.47096 0.47306 0.48195 0.48601 0.49726 0.50134 0.51843 0.52749 0.54879 0.55045 0.55127 0.57135 0.58427 0.58875 0.61039 0.61549 0.61551 0.61936 0.62158 0.64199 0.64674 0.65689 0.66600 0.67456 0.68157 0.69747 0.71714 0.72223 0.73550 0.75149 0.83183 0.83426 0.84196 0.89842 0.89970 0.90406 0.91363 0.94975 0.95302 0.98183 0.98836 0.99300 1.03519 1.04977 1.05692 1.10453 1.11574 1.12494 1.12981 1.18128 1.18279 1.25170 1.26762 1.27495 1.27976 1.28519 1.35233 1.42108 1.42680 1.47715 1.48138 5.01181 5.05500 5.06925 5.07257 5.14114 5.18008 7.23252 7.33253 22.25722 22.26286 22.48333 22.49056 22.54633 22.54640 22.58506 22.58640 22.65937 22.66314 22.67206 22.67369 22.76213 22.76347 31.42907 31.45160 31.50299 31.51829 191.44375 191.55907 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 S S N N N 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 0.562760 0.561713 -0.473374 -0.473378 -0.473277 -0.473298 0.279033 0.279033 -0.320585 -0.320607 -0.321234 -0.321238 0.166489 0.166497 -0.220285 -0.220280 -0.220118 -0.220118 -0.224590 -0.224580 0.274417 0.274424 0.274665 0.274663 0.232134 0.232136 0.232110 0.232114 0.232388 0.232386 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 20 S S N N N N C C C C C C C C C C C C C C 0.562760 0.561713 -0.473374 -0.473378 -0.473277 -0.473298 0.279033 0.279033 -0.046168 -0.046183 -0.046569 -0.046575 0.166489 0.166497 0.011849 0.011856 0.011992 0.011996 0.007798 0.007806 0.00000 -4.68923741e-04 -5.84079791e-02 -6.35866710e-01 3.97571603e+02 1.46478488e-03 2.14527091e+02 5.96819585e-03 -6.49483295e+00 1.40108162e+02 -7.9323 -4.9059 -0.0013 -0.0010 0.0017 3.7551 6.1257 25.5092 28.7563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5128 25.4104 28.6637 71.6734 82.6233 108.6422 116.7521 145.6896 153.3948 220.5956 247.7340 293.3353 293.8834 303.8588 352.7242 364.9982 373.0778 402.5124 402.6078 449.0202 472.4628 475.4492 565.0976 597.8506 614.0796 614.6456 625.3182 647.3455 658.2117 665.0550 672.0904 676.5688 697.3167 698.2285 785.0740 788.2435 843.1548 861.7298 863.5179 863.9382 951.4631 951.9476 990.2030 990.3411 995.5622 995.7136 1007.3290 1007.4511 1022.3533 1023.1788 1078.0114 1078.8873 1124.6392 1140.7887 1173.4314 1173.4506 1177.5913 1181.3016 1236.8909 1285.3850 1289.7480 1306.7590 1314.0534 1325.1061 1388.4871 1388.8752 1438.8045 1440.4821 1477.5348 1477.5807 1589.1547 1589.3784 1607.1866 1607.2175 3130.2448 3130.2688 3142.5764 3142.5930 3155.1788 3155.3418 3166.2516 3166.2695 3173.0895 3173.2216 8.2740 3.7005 4.0296 11.9977 6.6458 7.7281 6.9837 6.0827 10.8053 6.0594 6.9401 18.5865 12.2553 9.9892 6.8657 8.7778 6.7867 2.8650 2.8449 3.9241 18.3555 4.2597 15.3715 12.0363 6.4922 6.4833 6.7922 5.8481 7.2059 6.2210 12.6284 13.3175 1.8076 1.7719 1.8643 1.9077 7.7030 8.1288 1.2452 1.2458 1.4186 1.4194 6.2725 6.2755 1.3819 1.3814 1.3322 1.3311 2.2406 2.2017 1.5602 1.5488 4.7968 4.2809 1.0553 1.0553 1.1323 1.1539 7.7829 5.6830 2.7712 6.3652 1.3632 1.9707 10.0338 10.2736 2.2743 2.3237 2.3421 2.3476 6.4031 6.4166 6.1416 6.1414 1.0854 1.0854 1.0891 1.0891 1.0933 1.0932 1.0957 1.0957 1.1005 1.1005 0.0001 0.0014 0.0020 0.0363 0.0267 0.0537 0.0561 0.0761 0.1498 0.1737 0.2510 0.9423 0.6236 0.5434 0.5033 0.6890 0.5566 0.2735 0.2717 0.4661 2.4141 0.5673 2.8921 2.5347 1.4424 1.4431 1.5648 1.4439 1.8394 1.6212 3.3609 3.5917 0.5179 0.5089 0.6770 0.6984 3.2264 3.5565 0.5471 0.5478 0.7567 0.7579 3.6236 3.6263 0.8070 0.8070 0.7964 0.7960 1.3798 1.3580 1.0683 1.0622 3.5746 3.2824 0.8562 0.8561 0.9251 0.9487 7.0154 5.5321 2.7160 6.4041 1.3869 2.0388 11.3972 11.6761 2.7740 2.8408 3.0125 3.0198 9.5274 9.5502 9.3469 9.3469 6.2658 6.2660 6.3369 6.3370 6.4125 6.4130 6.4719 6.4719 6.5283 6.5290 0.1157 0.0000 0.0018 0.7886 0.0425 3.4614 0.0003 3.6171 0.0001 2.4808 3.3347 0.0090 1.8823 0.9740 13.7591 25.3917 0.0002 0.2240 0.0003 11.6102 32.2391 2.5976 189.4415 0.4501 0.0018 0.0034 27.8909 26.1222 17.9710 33.4913 19.7388 0.0017 27.2464 88.6664 20.4828 61.5404 0.4421 2.9125 0.0032 0.1166 1.0278 8.5038 1.6469 0.1161 0.0081 0.0011 0.0106 0.7053 45.0217 5.4368 0.0016 24.9570 67.1987 5.2024 0.1214 0.0245 113.8471 6.6826 0.0899 542.0078 1.2154 74.7339 0.0202 13.4895 0.0004 2.5626 0.0007 36.1225 3.1442 1.2216 0.0041 1.0581 4.6317 2.2750 0.1555 0.0676 4.6757 23.5435 47.3177 8.3558 1.5754 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