Gaussian 09 GINC-KIMIK2023 CBGUSER 000257719 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.29869999999977 0 1 AuxInfo=1/0/N:15,16,20,18,21,12,14,17,9,13,19,8,10,11,6,5,7,3,4,2,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32SS1O1O1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s5s6;s1s8;s1s2s5;s8;s6;s10;s12;s14s15;s13;s13;s7s17;s18;s19s20;s9;s9;s6;s12;s14;s15;s17;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21409.inp" -scrdir="/scratch/" chk=000257719.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257719 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 32 32 16 16 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 1 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 10 11 11 7 7 8 9 11 9 13 24 19 10 12 22 23 14 15 25 17 18 16 26 16 27 29 19 28 20 30 21 21 31 32 1.7465 1.7813 1.6268 1.22 1.2211 1.4322 1.5004 1.384 1.4703 1.4299 1.0264 1.4863 1.4147 1.4013 1.1239 1.1209 1.3892 1.3973 1.0866 1.4072 1.4129 1.3986 1.0904 1.4037 1.0917 1.0899 1.3995 1.0936 1.3926 1.093 1.3978 1.4005 1.0921 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 8 8 9 9 9 13 3 3 4 5 5 10 5 5 5 6 6 22 1 1 8 1 1 2 8 8 15 6 6 17 10 10 16 12 12 16 14 14 15 13 13 19 13 13 20 7 7 17 18 18 21 19 19 20 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 11 9 11 11 13 24 24 4 19 19 10 12 12 6 22 23 22 23 23 8 14 14 2 5 5 15 25 25 17 18 18 16 26 26 16 27 27 15 29 29 19 28 28 20 30 30 17 21 21 21 31 31 20 32 32 92.861 121.6847 114.7186 123.5335 119.7968 113.0515 113.5213 124.6595 117.6864 117.6541 112.6452 126.9728 120.3809 112.9983 108.9338 107.9999 110.8623 108.0865 107.7874 110.3753 128.2195 121.4048 123.8589 109.3992 126.732 117.9085 121.7216 120.3666 118.4858 121.4918 119.7848 118.1251 121.071 120.8038 121.4481 119.2416 119.3103 120.7312 119.6884 119.5803 118.7179 121.7259 119.5558 120.076 120.1663 119.7559 118.6291 119.2914 122.0788 120.8312 119.681 119.4877 118.5082 120.3911 121.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 10 10 9 9 11 11 8 8 8 11 11 11 8 8 9 9 13 13 13 24 24 24 9 9 24 24 3 3 4 4 5 5 12 12 5 5 10 10 1 1 8 8 8 8 25 25 6 6 18 18 6 6 17 17 10 10 26 26 12 12 27 27 13 13 28 28 13 13 30 30 7 7 17 17 18 18 31 31 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 11 11 8 8 8 8 9 9 9 9 9 9 11 11 11 11 9 9 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 14 2 5 10 12 10 12 6 22 23 6 22 23 1 2 1 2 5 22 23 5 22 23 17 18 17 18 17 21 17 21 1 14 1 14 15 25 15 25 16 26 16 26 16 27 16 27 19 28 19 28 20 30 20 30 15 29 15 29 14 29 14 29 7 21 7 21 21 31 21 31 20 32 20 32 19 32 19 32 0.245 -179.9795 -179.1166 -0.192 -177.1111 3.2681 0.0951 -179.5257 74.2305 -162.0863 -45.276 -102.7248 20.9585 137.7688 0.0899 178.9758 177.2378 -3.8764 81.1271 -41.4872 -159.4163 -56.9011 -179.5154 62.5555 -150.0754 35.5377 -12.2297 173.3833 -179.3454 0.9485 0.5903 -179.1157 -0.2374 179.9693 179.4115 -0.3818 179.9235 0.587 0.3291 -179.0074 -179.6388 0.3527 0.1145 -179.8939 -0.0268 179.9931 179.3191 -0.6611 -174.0982 5.6694 0.3873 -179.8451 174.4258 -6.0702 0.1104 179.6145 0.1908 -179.8872 -179.8008 0.1212 -0.2384 179.8396 179.7418 -0.1803 179.6942 -0.6084 -0.0786 179.6188 -0.412 179.4556 -179.9181 -0.0505 -179.9889 0.1407 0.3157 -179.5547 0.2027 -179.9279 -179.6652 0.2042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61897 LenC2= 10418 LenP2D= 32718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.70D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00551 0.00604 0.00926 0.01089 0.01239 0.01614 0.01665 0.01733 0.01804 0.01895 0.01956 0.02012 0.02048 0.02067 0.02078 0.02084 0.02094 0.02101 0.02126 0.02134 0.02142 0.02173 0.02206 0.02289 0.04466 0.06381 0.06691 0.09891 0.10580 0.13181 0.15857 0.15985 0.15991 0.16000 0.16000 0.16001 0.16015 0.16036 0.16093 0.21834 0.22001 0.22109 0.22663 0.22971 0.23264 0.23626 0.24018 0.24714 0.24993 0.25004 0.25116 0.25134 0.26090 0.26468 0.26854 0.28841 0.30961 0.31489 0.31751 0.32948 0.34401 0.34441 0.34526 0.34578 0.34622 0.34788 0.34837 0.35182 0.35404 0.38452 0.39782 0.40574 0.40882 0.41362 0.42072 0.43228 0.43517 0.44182 0.44929 0.45155 0.45533 0.45882 0.45956 0.46157 0.46726 0.49069 0.53881 0.76587 0.95137 RFO step: Lambda=-1.59610154D-07. 1 2 3 0.00168661 0.00000106 0.00000000 0.00000055 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.42958 3.47831 3.20465 2.43882 2.44346 2.67841 2.84611 2.63774 2.72689 2.65909 1.92565 2.80778 2.68656 2.67113 2.08647 2.08574 2.65583 2.66757 2.06656 2.68366 2.69243 2.67251 2.06759 2.67676 2.06884 2.06821 2.65856 2.06892 2.66611 2.07098 2.66782 2.66435 2.06891 2.06323 1.58299 2.12308 2.03649 2.12343 2.20194 2.05160 2.02614 2.16078 2.06113 2.06127 1.97184 2.21940 2.09171 2.00771 1.83282 1.87167 1.95308 1.89663 1.89761 1.93183 2.22957 2.12157 2.14362 1.90031 2.23916 2.07227 2.12219 2.08864 2.06452 2.14231 2.07630 2.06601 2.11072 2.10644 2.11261 2.08158 2.08900 2.10198 2.08756 2.09362 2.07907 2.12907 2.07503 2.09760 2.10603 2.07950 2.06011 2.07742 2.14566 2.12231 2.07355 2.08730 2.04538 2.09670 2.14109 -0.00785 3.11197 -3.09518 0.03290 -3.11356 0.05156 0.04848 -3.06958 1.10424 -3.02398 -1.00734 -2.05882 0.09615 2.11278 -0.05239 3.07473 3.10965 -0.04641 1.39829 -0.69138 -2.78700 -1.64966 2.54386 0.44824 -3.13311 0.02026 -0.08396 3.06940 -3.13961 0.00109 0.00182 -3.14067 -0.01942 -3.14080 3.10055 -0.02083 3.13387 0.00642 0.01726 -3.11020 -3.11089 0.02514 0.00679 -3.14037 -0.00042 3.14158 3.12732 -0.01387 -3.12340 0.01347 0.00688 -3.13944 3.11943 -0.03402 -0.01031 3.11943 0.01030 -3.13890 -3.12574 0.00824 -0.01362 3.13561 3.12756 -0.00639 3.14052 -0.00013 0.00351 -3.13715 0.00710 3.14072 -3.12282 0.01080 3.13935 0.00239 -0.00319 -3.14014 -0.00033 3.13650 -3.13389 0.00294 0.00005 0.00003 -0.00008 0.00001 0.00003 0.00000 0.00001 -0.00005 -0.00006 0.00005 0.00003 -0.00012 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00010 -0.00021 -0.00007 -0.00006 -0.00001 -0.00001 -0.00010 -0.00010 -0.00006 -0.00001 -0.00028 -0.00002 0.00000 0.00006 0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00006 -0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00005 0.00013 0.00013 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0.00004 -0.00001 0.00007 0.00008 0.00002 0.00000 -0.00001 -0.00009 0.00007 0.00002 -0.00017 0.00006 0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00005 0.00009 0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00005 0.00008 -0.00004 0.00001 -0.00001 -0.00003 0.00021 0.00005 -0.00026 -0.00011 0.00009 0.00011 -0.00020 0.00007 0.00013 -0.00002 0.00003 -0.00001 -0.00025 -0.00007 0.00026 -0.00001 0.00022 -0.00015 -0.00001 0.00002 0.00001 0.00013 0.00001 -0.00013 0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00013 -0.00006 -0.00008 0.00001 0.00005 -0.00006 0.00010 0.00005 -0.00015 -0.00001 0.00001 0.00000 0.00009 -0.00006 -0.00003 -0.00068 -0.00031 0.00033 0.00049 -0.00029 0.00013 -0.00034 0.00008 -0.00056 -0.00078 -0.00087 -0.00050 -0.00073 -0.00082 -0.00019 -0.00001 -0.00025 -0.00007 -0.00104 -0.00076 -0.00071 -0.00218 -0.00190 -0.00185 0.00073 0.00123 0.00186 0.00235 0.00022 0.00052 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0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00020 -0.00006 -0.00013 0.00002 0.00000 -0.00002 0.00014 0.00010 -0.00025 0.00000 -0.00001 0.00000 0.00013 -0.00009 -0.00004 -0.00054 -0.00025 -0.00004 0.00038 0.00010 0.00049 -0.00029 0.00010 -0.00120 -0.00133 -0.00164 -0.00078 -0.00092 -0.00122 -0.00013 0.00032 -0.00053 -0.00008 -0.00096 -0.00066 -0.00061 -0.00230 -0.00199 -0.00194 0.00117 0.00141 0.00249 0.00273 0.00025 0.00059 0.00015 0.00049 0.00058 0.00030 0.00022 -0.00006 -0.00033 -0.00008 0.00009 0.00034 -0.00034 -0.00013 -0.00002 0.00019 -0.00005 -0.00008 -0.00029 -0.00033 0.00065 0.00108 0.00042 0.00085 -0.00048 -0.00075 -0.00024 -0.00050 0.00006 0.00025 -0.00015 0.00003 -0.00003 -0.00021 0.00000 -0.00018 0.00006 -0.00029 -0.00035 -0.00070 -0.00009 0.00008 0.00017 0.00033 -0.00039 -0.00052 -0.00004 -0.00017 0.00023 0.00036 0.00006 0.00019 3.42975 3.47824 3.20443 2.43882 2.44348 2.67843 2.84610 2.63763 2.72670 2.65909 1.92567 2.80734 2.68659 2.67114 2.08651 2.08576 2.65582 2.66759 2.06656 2.68363 2.69253 2.67254 2.06759 2.67676 2.06885 2.06821 2.65866 2.06895 2.66608 2.07095 2.66794 2.66427 2.06892 2.06323 1.58300 2.12324 2.03656 2.12320 2.20179 2.05174 2.02625 2.16063 2.06118 2.06137 1.97182 2.21943 2.09169 2.00744 1.83266 1.87188 1.95320 1.89698 1.89732 1.93177 2.22961 2.12161 2.14370 1.90031 2.23910 2.07225 2.12218 2.08867 2.06461 2.14232 2.07619 2.06598 2.11076 2.10644 2.11264 2.08157 2.08897 2.10197 2.08758 2.09361 2.07927 2.12901 2.07490 2.09763 2.10602 2.07948 2.06025 2.07752 2.14542 2.12231 2.07354 2.08730 2.04551 2.09662 2.14105 -0.00839 3.11172 -3.09522 0.03328 -3.11346 0.05206 0.04818 -3.06948 1.10304 -3.02531 -1.00898 -2.05960 0.09523 2.11156 -0.05253 3.07505 3.10912 -0.04649 1.39732 -0.69203 -2.78760 -1.65195 2.54188 0.44630 -3.13194 0.02167 -0.08148 3.07213 -3.13936 0.00168 0.00197 -3.14018 -0.01884 -3.14049 3.10077 -0.02088 3.13354 0.00634 0.01735 -3.10986 -3.11123 0.02501 0.00677 -3.14017 -0.00046 3.14150 3.12702 -0.01420 -3.12275 0.01455 0.00730 -3.13859 3.11895 -0.03476 -0.01055 3.11892 0.01036 -3.13866 -3.12589 0.00827 -0.01366 3.13539 3.12757 -0.00657 3.14059 -0.00042 0.00316 -3.13786 0.00701 3.14080 -3.12265 0.01114 3.13896 0.00187 -0.00322 -3.14031 -0.00011 3.13686 -3.13383 0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000021 0.007680 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.745267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 10 11 11 7 7 8 9 11 9 13 24 19 10 12 22 23 14 15 25 17 18 16 26 16 27 29 19 28 20 30 21 21 31 32 1.8149 1.8406 1.6958 1.2906 1.293 1.4174 1.5061 1.3958 1.443 1.4071 1.019 1.4858 1.4217 1.4135 1.1041 1.1037 1.4054 1.4116 1.0936 1.4201 1.4248 1.4142 1.0941 1.4165 1.0948 1.0944 1.4069 1.0948 1.4108 1.0959 1.4118 1.4099 1.0948 1.0918 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 8 8 9 9 9 13 3 3 4 5 5 10 5 5 5 6 6 22 1 1 8 1 1 2 8 8 15 6 6 17 10 10 16 12 12 16 14 14 15 13 13 19 13 13 20 7 7 17 18 18 21 19 19 20 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 11 9 11 11 13 24 24 4 19 19 10 12 12 6 22 23 22 23 23 8 14 14 2 5 5 15 25 25 17 18 18 16 26 26 16 27 27 15 29 29 19 28 28 20 30 30 17 21 21 21 31 31 20 32 32 90.6987 121.6436 116.6822 121.6635 126.1621 117.5482 116.0894 123.8038 118.0943 118.102 112.9782 127.1625 119.8459 115.0333 105.0126 107.2385 111.9031 108.6688 108.7248 110.6859 127.7451 121.5572 122.8203 108.8799 128.2945 118.7323 121.5927 119.6701 118.2883 122.7451 118.9632 118.3734 120.9356 120.6902 121.0437 119.2656 119.6907 120.4346 119.6082 119.9558 119.1219 121.9869 118.8907 120.1839 120.6663 119.1463 118.0353 119.0272 122.9374 121.5994 118.8056 119.5934 117.1918 120.1323 122.6753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 11 11 10 10 9 9 11 11 8 8 8 11 11 11 8 8 9 9 13 13 13 24 24 24 9 9 24 24 3 3 4 4 5 5 12 12 5 5 10 10 1 1 8 8 8 8 25 25 6 6 18 18 6 6 17 17 10 10 26 26 12 12 27 27 13 13 28 28 13 13 30 30 7 7 17 17 18 18 31 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 11 11 8 8 8 8 9 9 9 9 9 9 11 11 11 11 9 9 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 14 2 5 10 12 10 12 6 22 23 6 22 23 1 2 1 2 5 22 23 5 22 23 17 18 17 18 17 21 17 21 1 14 1 14 15 25 15 25 16 26 16 26 16 27 16 27 19 28 19 28 20 30 20 30 15 29 15 29 14 29 14 29 7 21 7 21 21 31 21 31 20 32 20 32 19 32 19 -0.4495 178.3025 -177.3406 1.8852 -178.394 2.9544 2.7775 -175.8741 63.2682 -173.2611 -57.7165 -117.9616 5.509 121.0537 -3.0019 176.1691 178.1698 -2.6592 80.116 -39.613 -159.6832 -94.5183 145.7527 25.6825 -179.5138 1.1607 -4.8106 175.8639 -179.8863 0.0624 0.1044 -179.9469 -1.1126 -179.9545 177.6485 -1.1934 179.5577 0.3677 0.989 -178.2011 -178.2406 1.4405 0.3892 -179.9297 -0.024 179.9991 179.182 -0.7949 -178.9576 0.7718 0.394 -179.8766 178.7302 -1.9489 -0.591 178.7299 0.5901 -179.846 -179.0918 0.4721 -0.7806 179.657 179.1962 -0.3662 179.9388 -0.0077 0.2009 -179.7456 0.4068 179.95 -178.9243 0.6189 179.8714 0.1371 -0.1826 -179.9169 -0.0191 179.7079 -179.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.29869999999977 AuxInfo=1/0/N:15,16,20,18,21,12,14,17,9,13,19,8,10,11,6,5,7,3,4,2,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32SS1O1O1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s5s6;s1s8;s1s2s5;s8;s6;s10;s12;s14s15;s13;s13;s7s17;s18;s19s20;s9;s9;s6;s12;s14;s15;s17;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008054 0.000000 8.496731 7.519041 0.000000 7.739761 7.361731 2.161952 0.000000 2.593528 2.693501 7.550190 6.637296 0.000000 4.838718 4.016010 5.987144 5.012217 2.477312 0.000000 7.638635 6.840161 1.220004 1.221129 6.543223 4.918050 0.000000 2.602376 3.939713 8.149246 6.918655 1.432249 3.227013 7.063109 0.000000 4.055956 3.187430 7.201927 6.351098 1.500424 1.470344 6.189092 2.561268 0.000000 1.746518 4.156862 8.675489 7.508289 2.369205 4.445103 7.657516 1.414737 3.782900 0.000000 1.781318 1.626751 7.640793 7.028475 1.384031 3.451567 6.773635 2.371646 2.541886 2.556166 0.000000 3.944756 5.208524 8.548653 7.050722 2.535544 3.447924 7.382500 1.401262 3.067901 2.443403 3.713847 0.000000 5.167950 3.902279 4.733390 4.133599 3.252026 1.429916 3.770588 4.171091 2.509206 5.143497 3.757402 4.632754 0.000000 2.825281 5.520235 9.519428 8.164526 3.677498 5.531825 8.478576 2.445295 4.992464 1.389175 3.937273 2.847398 6.287556 0.000000 4.501940 6.336521 9.398143 7.737691 3.763880 4.754231 8.223916 2.397669 4.459387 2.770819 4.751221 1.397282 5.866703 2.435737 0.000000 4.071825 6.470843 9.848999 8.260721 4.208297 5.645002 8.730953 2.785790 5.251749 2.391164 4.844826 2.443205 6.585605 1.398604 1.403675 0.000000 5.832565 4.972775 3.570587 2.727665 4.238872 2.438088 2.482207 4.862092 3.729879 5.701049 4.713164 5.180722 1.407204 6.671915 6.223236 6.890180 0.000000 5.461195 3.416515 4.955141 4.952966 3.758002 2.480236 4.267874 4.967282 2.996621 5.828730 3.876197 5.651177 1.412872 7.101863 6.948797 7.580562 2.439607 0.000000 6.654039 5.515164 2.320071 2.320606 5.356519 3.712366 1.486349 6.081161 4.895532 6.776264 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22728 0.97873 1.00563 1.09455 0.85770 1.79964 1.79596 1.80081 0.20995 0.21042 0.20967 0.72413 0.67975 0.74041 0.55702 0.39369 0.59130 0.74101 1.22739 0.97722 1.00862 1.06535 0.86363 1.79805 1.79771 1.80215 0.21163 0.21172 0.21095 0.68509 0.68237 0.73833 0.60522 0.50758 0.74782 1.13260 0.85893 0.98219 0.90617 0.96545 1.21438 1.17010 0.22102 0.36546 0.36751 1.13259 0.85894 0.98129 0.90547 1.23017 0.95814 1.16348 0.37878 0.21600 0.36607 1.15923 0.83093 0.82529 0.71675 1.05296 0.97267 1.04836 0.25609 -0.01984 0.24559 1.15922 0.83105 0.82274 0.78335 0.95946 0.98560 1.13868 0.13558 0.18278 0.37114 1.15950 0.83051 0.90142 0.56406 0.98821 0.98433 1.00806 0.15111 0.14187 0.24215 1.17433 0.81398 0.76503 0.23909 0.82750 0.91144 0.86024 0.05009 -0.23304 -0.03977 1.17437 0.81423 0.73387 0.70539 0.81759 0.94251 0.83467 0.11112 0.26700 0.10560 1.17425 0.81392 0.74020 0.66891 0.90012 0.86254 0.89461 0.17967 0.00846 0.16640 1.17443 0.81406 0.78152 0.63218 0.86434 0.89339 0.83854 0.21170 0.14305 0.25663 1.17429 0.81411 0.74844 0.52067 0.87175 0.89894 0.88289 0.16902 0.05360 0.20523 1.17440 0.81404 0.76918 0.31057 0.82796 0.89388 0.85290 -0.00066 -0.13680 -0.05352 1.17433 0.81408 0.75135 0.53422 0.84873 0.91509 0.87222 0.14834 0.03214 0.17876 1.17438 0.81411 0.75459 0.53090 0.83531 0.93605 0.84924 0.10226 0.15264 0.08643 1.17438 0.81415 0.75553 0.52222 0.85405 0.90908 0.85921 0.18771 0.03262 0.12815 1.17426 0.81405 0.74417 0.58409 0.88120 0.91618 0.85816 0.19758 0.21374 0.19853 1.17434 0.81406 0.75591 0.51494 0.88852 0.88381 0.86104 0.13789 0.09866 0.20745 1.17438 0.81393 0.77035 0.34244 0.87849 0.89689 0.81017 -0.07277 -0.09213 0.09001 1.17438 0.81410 0.75610 0.52800 0.87580 0.90605 0.84023 0.03032 0.16208 0.10329 1.17433 0.81409 0.75166 0.55527 0.91088 0.87538 0.84999 0.18534 0.12460 0.16276 0.49736 0.23949 0.50688 0.23593 0.50067 0.20566 0.51935 0.22567 0.51457 0.23021 0.51621 0.24589 0.50732 0.21484 0.51642 0.24126 0.51414 0.23731 0.51559 0.24313 0.50739 0.20924 -5.6004 2.3176 -3.1651 6.8376 -144.0448 -139.4360 -136.2233 -19.9742 -17.2378 -4.4686 -4.1435 0.4654 3.6781 -19.9742 -17.2378 -4.4686 -81.4801 141.3593 23.7255 15.8798 13.2104 -12.4206 -26.4917 17.8475 2.8017 -6.7099 -7811.8945 -2225.7517 -1254.9365 -255.6831 -654.5728 -149.1292 -291.7867 -164.0791 -261.8731 -1512.1832 -1541.1346 -592.9613 -113.8834 -100.2831 -51.2018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.29869999999977 AuxInfo=1/0/N:15,16,20,18,21,12,14,17,9,13,19,8,10,11,6,5,7,3,4,2,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32SS1O1O1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s5s6;s1s8;s1s2s5;s8;s6;s10;s12;s14s15;s13;s13;s7s17;s18;s19s20;s9;s9;s6;s12;s14;s15;s17;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106030 0.000000 9.518695 8.725971 0.000000 9.068707 8.585498 2.279094 0.000000 2.645569 2.785310 7.980140 7.186902 0.000000 4.971515 4.259829 6.049581 5.012821 2.487941 0.000000 8.676634 7.974934 1.290566 1.293023 6.953212 4.906771 0.000000 2.671640 4.030491 8.412776 7.394115 1.417355 3.150777 7.334808 0.000000 4.108416 3.238273 7.352534 6.447418 1.506095 1.443010 6.268495 2.552854 0.000000 1.814856 4.269675 9.224617 8.383675 2.367121 4.431210 8.240850 1.421664 3.787288 0.000000 1.840640 1.695825 8.517317 8.055778 1.395832 3.563245 7.629615 2.394577 2.534510 2.600602 0.000000 4.024607 5.303209 8.432868 7.071106 2.535219 3.282418 7.260484 1.413501 3.065952 2.453419 3.745043 0.000000 5.424727 4.465128 4.818991 4.177970 3.330502 1.407130 3.785846 4.073761 2.541374 5.141585 4.054167 4.365005 0.000000 2.896820 5.650053 9.974754 9.008711 3.689048 5.496321 8.987406 2.467308 5.008287 1.405404 3.998570 2.860889 6.217223 0.000000 4.600307 6.458926 9.243275 7.794808 3.781084 4.606333 8.092103 2.430850 4.472935 2.799694 4.809209 1.411620 5.582116 2.456816 0.000000 4.164578 6.608291 9.970967 8.724656 4.230060 5.555117 8.905990 2.821701 5.273948 2.421622 4.914586 2.461984 6.392895 1.414230 1.416479 0.000000 6.591408 5.858898 3.640701 2.757983 4.573666 2.427103 2.480292 5.054489 3.798577 6.112291 5.383344 5.054183 1.420134 7.006708 6.096454 6.986210 0.000000 5.175326 3.731050 5.027159 5.012807 3.549806 2.485726 4.280551 4.555022 3.029551 5.372698 3.765387 5.213780 1.424772 6.575310 6.438989 7.030030 2.450792 0.000000 7.372584 6.497525 2.383116 2.385263 5.644185 3.711203 1.485815 6.186339 4.975439 7.092256 6.230698 6.310563 2.437347 7.981783 7.289631 8.058027 1.406851 2.794816 0.000000 6.174097 4.719262 4.188086 4.793397 4.879052 3.762503 3.772385 5.804303 4.438843 6.488404 4.939269 6.447739 2.457999 7.623130 7.583711 8.105577 2.821932 1.410846 2.408328 0.000000 7.228633 6.058165 2.780246 3.656297 5.812952 4.272595 2.497259 6.545957 5.276316 7.294897 6.086537 6.952029 2.866129 8.293728 7.989203 8.598291 2.476301 2.462296 1.411750 1.409912 0.000000 4.331035 2.595926 7.503825 6.866418 2.085395 2.118967 6.523461 3.402754 1.104111 4.445779 2.530051 4.116482 2.785177 5.770411 5.510027 6.205816 4.148190 2.815137 5.140895 4.172172 5.194186 0.000000 4.656797 3.962592 8.103141 6.967408 2.114663 2.078492 6.952891 2.801471 1.103729 4.110976 3.224688 2.968358 3.392808 5.199382 4.335736 5.279438 4.483519 4.056811 5.763069 5.453969 6.207393 1.794352 0.000000 5.548423 5.183635 6.145522 4.751176 3.063222 1.019011 4.911558 3.337853 2.116791 4.692051 4.313860 3.020584 2.068710 5.564094 4.233738 5.361437 2.552001 3.369988 3.952399 4.526167 4.790658 2.967641 2.312763 0.000000 4.861128 5.587692 8.062676 6.534593 2.849489 2.797243 6.830748 2.193963 2.802977 3.455657 4.213739 1.093574 4.014944 3.954166 2.171834 3.447098 4.595464 5.066666 5.945367 6.320860 6.725395 3.897336 2.497896 2.283634 0.000000 3.118756 6.139147 10.714139 9.873946 4.547267 6.479673 9.794304 3.460699 5.950034 2.180190 4.588890 3.954986 7.107299 1.094122 3.451353 2.185557 7.904664 7.330629 8.789045 8.295926 9.000768 6.623361 6.189576 6.607205 5.048207 0.000000 5.693614 7.430719 9.489431 7.840908 4.690265 5.117561 8.305651 3.422483 5.152529 3.894433 5.815913 2.168457 6.114411 3.444819 1.094784 2.177425 6.441474 7.125257 7.660093 8.243230 8.509457 6.232070 4.884204 4.546995 2.488179 4.351799 0.000000 7.093544 6.613584 3.940680 2.386925 4.950763 2.684992 2.657699 5.208188 4.127723 6.348826 5.958474 4.903571 2.205142 7.100147 5.832932 6.859359 1.094824 3.459430 2.160137 3.915969 3.450005 4.667826 4.591545 2.368254 4.300491 8.054792 5.997030 0.000000 5.064151 7.657608 10.708609 9.411132 5.323932 6.573513 9.662565 3.916100 6.351314 3.415709 5.967948 3.449154 7.383039 2.174235 2.180005 1.094449 7.875395 8.049269 8.913900 9.074959 9.496996 7.296165 6.316600 6.307791 4.343172 2.513430 2.505246 7.678152 0.000000 4.495671 2.663943 6.095705 6.088505 3.066238 2.755631 5.376182 4.270453 2.733951 4.976284 2.967749 5.161858 2.196310 6.285470 6.426327 6.906346 3.451220 1.095914 3.890410 2.167397 3.443409 2.249174 3.789165 3.757208 5.132286 6.983992 7.220079 4.382142 7.962263 0.000000 6.334133 4.659937 4.859517 5.771578 5.389595 4.643946 4.662504 6.399423 5.089784 6.929059 5.169672 7.204381 3.442055 8.103243 8.336376 8.735794 3.916641 2.162785 3.407594 1.094820 2.170500 4.652469 6.133843 5.487545 7.168950 8.678149 9.072499 5.010774 9.710116 2.472152 0.000000 8.091657 6.904481 2.447697 3.987663 6.845422 5.363682 2.704186 7.564651 6.353801 8.236214 7.028825 7.985743 3.957598 9.200242 8.973382 9.529946 3.455432 3.463709 2.175459 2.200464 1.091813 6.224430 7.293199 5.858054 7.782886 9.851287 9.483538 4.331479 10.394709 4.358421 2.540240 0.000000 0.4085868 0.1445569 0.1194476 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= 236 236 236 238 238 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61897 LenC2= 10315 LenP2D= 32390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1649.14803038830 -1649.10845029218 0.039580096124 -1649.51046740141 -0.402017109227 -1649.49101091398 0.019456487426 -1649.54929881742 -0.058287903439 -1649.57164866960 -0.022349852186 -1649.57748146380 -0.005832794200 -1649.57824683444 -0.000765370634 -1649.57827878948 -0.000031955042 -1649.57828790416 -0.000009114677 -1649.57829261820 -0.000004714041 -1649.57829275039 -0.000000132189 -1649.57829303860 -0.000000288212 -1649.57829326650 -0.000000227897 -1649.57829331873 -0.000000052237 -1649.57829332628 -0.000000007548 -1649.57829332653 -0.000000000251 -1649.57829332665 -0.000000000118 -1649.57829332671 -0.000000000064 -1649.57829333 19 1.644611946674e+03 -7.556940916463e+03 2.424733531662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20334861e+00 9.11801016e-01 -1.24523780e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 8 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 1 -0.009155639 -0.032037574 0.022469250 0.024826478 -0.041349952 -0.014459126 0.080677244 -0.042553011 0.028970724 -0.037212312 0.082954869 0.031346353 -0.009125227 0.018291083 -0.000438324 -0.004192841 -0.014336789 0.004682372 -0.037047848 -0.034349320 -0.051247049 0.010674447 -0.004369478 -0.010618280 0.000247195 0.007101289 -0.010536201 0.002718924 0.013300210 -0.007632686 -0.006155209 0.020543250 -0.002932878 0.004690474 -0.001233985 -0.003751631 -0.008358759 0.011691722 -0.007949644 -0.006223783 -0.002838007 0.007919738 -0.003436490 0.012730006 -0.001272585 -0.006845209 0.007751168 0.004416503 -0.001515445 0.004906521 0.002472224 -0.006984794 -0.001293907 -0.007999500 -0.003811364 -0.001581963 -0.003244711 0.004706961 -0.007297854 -0.000582425 0.012879672 -0.006784641 0.004896777 -0.007248175 0.010418559 0.010840771 0.002874406 -0.007053122 0.007786378 0.001788572 0.001674417 -0.002800958 0.002582054 0.002710317 -0.004214003 -0.001375934 -0.001201736 0.001854525 -0.000269602 0.002132104 -0.000576965 0.000305174 0.000856191 0.000464643 -0.002102515 0.001573669 0.001669005 0.002144764 -0.000510065 0.000667617 0.000240046 -0.001325547 -0.000821609 -0.000295262 0.001481577 0.000621698 0.082954869 0.018027436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1649.60569226584 -1649.60576635044 -0.000074084600 -1649.60576502531 0.000001325131 -1649.60580655301 -0.000041527692 -1649.60580530067 0.000001252336 -1649.60580701437 -0.000001713705 -1649.60580719690 -0.000000182529 -1649.60580726338 -0.000000066482 -1649.60580727194 -0.000000008552 -1649.60580727315 -0.000000001213 -1649.60580727324 -0.000000000087 -1649.60580727322 0.000000000018 -1649.60580727 12 1.643514718995e+03 -7.478997483252e+03 2.386396414689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.141345 -88.063423 -18.798348 -18.797962 -14.208653 -14.093322 -14.050420 -10.023133 -10.008433 -9.988938 -9.981199 -9.974725 -9.970800 -9.946408 -9.943504 -9.938847 -9.936193 -9.934169 -9.930709 -9.927681 -9.926667 -7.742638 -7.665347 -5.764980 -5.760450 -5.753074 -5.689015 -5.681353 -5.676403 -1.107034 -0.951484 -0.949923 -0.890674 -0.816165 -0.808276 -0.775712 -0.736929 -0.732967 -0.716107 -0.702302 -0.661732 -0.659478 -0.643897 -0.593363 -0.582657 -0.578905 -0.551987 -0.537212 -0.513841 -0.504338 -0.491193 -0.475415 -0.465830 -0.457762 -0.454147 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57.383376 57.383058 80.066704 80.071554 80.070677 105.851793 105.838446 495.171554 495.400385 1.643514718995D+03 PT4839.600S 2018-02-22T21:08:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O 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 H 0.382282 0.118159 -0.183810 -0.190943 -0.088029 -0.369596 0.028770 0.631123 -0.506344 -0.409075 -0.609844 -0.338939 0.548054 -0.269267 -0.235912 -0.237110 -0.581976 -0.336613 0.388246 -0.190351 -0.404289 0.263147 0.257192 0.293675 0.254979 0.255217 0.237897 0.277842 0.242314 0.248547 0.241279 0.283376 0.00000 -14.09332 -14.05042 -10.02313 -10.00843 -9.98894 -9.98120 -9.97473 -9.97080 -9.94641 -9.94350 -9.93885 -9.93619 -9.93417 -9.93071 -9.92768 -9.92667 -7.74264 -7.66535 -5.76498 -5.76045 -5.75307 -5.68902 -5.68135 -5.67640 -1.10703 -0.95148 -0.94992 -0.89067 -0.81617 -0.80828 -0.77571 -0.73693 -0.73297 -0.71611 -0.70230 -0.66173 -0.65948 -0.64390 -0.59336 -0.58266 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14134 -88.06342 -18.79835 -18.79796 -14.20865 -14.09332 -14.05042 -10.02313 -10.00843 -9.98894 -9.98120 -9.97473 -9.97080 -9.94641 -9.94350 -9.93885 -9.93619 -9.93417 -9.93071 -9.92768 -9.92667 -7.74264 -7.66535 -5.76498 -5.76045 -5.75307 -5.68902 -5.68135 -5.67640 -1.10703 -0.95148 -0.94992 -0.89067 -0.81617 -0.80828 -0.77571 -0.73693 -0.73297 -0.71611 -0.70230 -0.66173 -0.65948 -0.64390 -0.59336 -0.58266 -0.57891 -0.55199 -0.53721 -0.51384 -0.50434 -0.49119 -0.47542 -0.46583 -0.45776 -0.45415 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74111 1.22722 0.97951 1.00539 1.09812 0.87628 1.79998 1.79449 1.79958 0.21017 0.21092 0.21027 0.72387 0.65659 0.71831 0.60858 0.42571 0.59205 0.74105 1.22735 0.97783 1.00850 1.06969 0.87860 1.80010 1.79790 1.79774 0.21139 0.21168 0.21198 0.70920 0.68440 0.67691 0.71494 0.57788 0.64493 1.13276 0.85882 0.99155 0.92986 0.97213 1.28058 1.03297 0.26094 0.40315 0.34238 1.13276 0.85884 0.99032 0.93003 1.27372 0.88704 1.12679 0.42678 0.19400 0.39565 1.15924 0.83092 0.82738 0.71863 1.04327 0.96151 1.06414 0.24694 -0.04559 0.27376 1.15903 0.83126 0.80904 0.73302 1.00484 0.97167 1.16110 0.17982 0.14757 0.38163 1.15967 0.83046 0.89545 0.64987 0.97495 0.96393 0.96638 0.17250 0.09828 0.27049 1.17433 0.81402 0.76565 0.24405 0.83839 0.92293 0.83564 -0.00411 -0.29924 0.03430 1.17431 0.81426 0.73604 0.68404 0.80790 0.96154 0.85043 0.10778 0.27640 0.10383 1.17434 0.81394 0.73635 0.70527 0.89098 0.83058 0.88484 0.17399 0.00692 0.18169 1.17460 0.81406 0.77393 0.67438 0.82031 0.85939 0.83037 0.25116 0.13357 0.21752 1.17432 0.81412 0.74909 0.52586 0.87205 0.89750 0.86353 0.19498 0.04690 0.18416 1.17441 0.81409 0.76902 0.29343 0.83070 0.93163 0.80740 -0.01544 -0.24837 0.10832 1.17437 0.81410 0.75216 0.54600 0.85452 0.92028 0.84275 0.16948 0.03434 0.16379 1.17441 0.81414 0.75536 0.53465 0.83347 0.94419 0.82705 0.09817 0.13752 0.10779 1.17441 0.81417 0.75555 0.53409 0.85150 0.90786 0.84608 0.16589 0.00973 0.17909 1.17427 0.81407 0.74340 0.59376 0.87378 0.94898 0.82382 0.18950 0.18693 0.22244 1.17434 0.81406 0.75306 0.54867 0.90615 0.90478 0.81443 0.12107 0.08785 0.22061 1.17441 0.81398 0.77101 0.34846 0.84204 0.89346 0.83333 -0.06554 -0.17131 0.13403 1.17441 0.81410 0.75613 0.54568 0.86916 0.94949 0.78625 0.00826 0.12225 0.16185 1.17435 0.81411 0.75231 0.55808 0.91318 0.89620 0.81534 0.18142 0.08600 0.20940 0.50288 0.22265 0.51262 0.21495 0.49977 0.19866 0.51817 0.25162 0.51272 0.23535 0.51438 0.24981 0.50615 0.21866 0.51407 0.24589 0.50768 0.22503 0.51392 0.24591 0.50681 0.20677 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O 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 H 0.321860 0.057921 -0.205146 -0.215920 -0.080207 -0.378978 0.018042 0.674043 -0.516533 -0.398916 -0.549276 -0.322511 0.534816 -0.271812 -0.226745 -0.238365 -0.570960 -0.345001 0.426124 -0.187569 -0.400386 0.274469 0.272427 0.301576 0.230203 0.251924 0.235803 0.275189 0.240041 0.267288 0.240172 0.286425 0.00000 -2.28404534e+00 9.42849414e-01 -5.48336801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8055 2.3965 -1.3937 6.4334 -154.9627 -140.1317 -137.3466 -23.8541 -16.8532 -11.5447 -10.8157 4.0153 6.8004 -23.8541 -16.8532 -11.5447 -117.4795 137.0522 124.9505 17.8676 -20.3479 38.1819 4.3681 50.2916 52.0440 -11.8701 -8755.3148 -2527.2730 -1284.9788 -776.4238 -821.9462 -631.8103 -522.6518 -293.8294 -479.0582 -1812.9178 -1595.8237 -668.9078 -236.0893 -188.7790 -179.2555 0 -1649.6058073 6.343E-9 4.451E-5 -8.041186,2.9852853,5.0559007,-17.7349705,-12.5299288,-8.5831976 C01 [X(C14H11N3O2S2)] -2.2840453 0.9428494 -0.5483368 @ 0.000004789 -0.000038604 0.000024623 -0.000024669 0.000070318 0.000034944 0.000014724 0.000012579 0.000013180 0.000012983 0.000029266 0.000017779 -0.000049072 -0.000039598 0.000018847 -0.000113013 -0.000032028 0.000003805 -0.000103713 -0.000110640 -0.000090175 0.000039976 0.000020257 0.000018906 0.000090338 0.000049666 0.000000431 -0.000035180 0.000020523 0.000013644 0.000057920 -0.000033380 -0.000076352 0.000025584 0.000003523 0.000000593 0.000010944 0.000047134 0.000011929 -0.000007276 -0.000004802 -0.000004868 -0.000008902 0.000000061 0.000003236 -0.000011851 0.000012162 -0.000004359 -0.000040693 -0.000097496 -0.000044622 0.000022473 -0.000037754 -0.000017178 0.000170740 0.000170734 0.000094933 0.000022139 0.000009701 0.000021384 -0.000078109 -0.000066921 -0.000025122 -0.000011970 0.000001218 -0.000003963 -0.000013136 -0.000041634 -0.000027659 0.000016595 0.000030278 -0.000021556 0.000002090 -0.000000935 -0.000013725 -0.000000931 0.000003345 0.000006009 0.000000718 0.000004493 0.000001839 -0.000013278 0.000012221 0.000023253 0.000005965 0.000005097 0.000007970 0.000003293 0.000003400 0.000020142 0.000001585 -0.000004497 0.000002429 0.000008937 0.000002308 -0.000010297 306.29869999999977 AuxInfo=1/0/N:15,16,20,18,21,12,14,17,9,13,19,8,10,11,6,5,7,3,4,2,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32SS1O1O1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s5s6;s1s8;s1s2s5;s8;s6;s10;s12;s14s15;s13;s13;s7s17;s18;s19s20;s9;s9;s6;s12;s14;s15;s17;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000257719 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.29869999999977 0 1 AuxInfo=1/0/N:15,16,20,18,21,12,14,17,9,13,19,8,10,11,6,5,7,3,4,2,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32SS1O1O1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s5s6;s1s8;s1s2s5;s8;s6;s10;s12;s14s15;s13;s13;s7s17;s18;s19s20;s9;s9;s6;s12;s14;s15;s17;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22188.inp" -scrdir="/scratch/" chk=000257719-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 000257719 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 32 32 16 16 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 1 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000054 0.086319 0.030335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.929268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.4805404678 248 572 248 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.29869999999977 AuxInfo=1/0/N:15,16,20,18,21,12,14,17,9,13,19,8,10,11,6,5,7,3,4,2,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32SS1O1O1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s5s6;s1s8;s1s2s5;s8;s6;s10;s12;s14s15;s13;s13;s7s17;s18;s19s20;s9;s9;s6;s12;s14;s15;s17;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106029 0.000000 9.518695 8.725972 0.000000 9.068708 8.585498 2.279094 0.000000 2.645568 2.785310 7.980140 7.186902 0.000000 4.971515 4.259829 6.049582 5.012821 2.487942 0.000000 8.676634 7.974933 1.290567 1.293022 6.953212 4.906771 0.000000 2.671640 4.030491 8.412777 7.394115 1.417355 3.150777 7.334808 0.000000 4.108416 3.238273 7.352534 6.447417 1.506096 1.443010 6.268494 2.552854 0.000000 1.814856 4.269675 9.224618 8.383676 2.367120 4.431210 8.240850 1.421664 3.787288 0.000000 1.840639 1.695826 8.517317 8.055778 1.395832 3.563246 7.629615 2.394577 2.534511 2.600601 0.000000 4.024608 5.303209 8.432869 7.071107 2.535220 3.282418 7.260484 1.413501 3.065952 2.453419 3.745044 0.000000 5.424727 4.465128 4.818992 4.177970 3.330502 1.407130 3.785846 4.073761 2.541373 5.141586 4.054167 4.365005 0.000000 2.896821 5.650053 9.974754 9.008710 3.689047 5.496320 8.987405 2.467307 5.008287 1.405404 3.998570 2.860889 6.217223 0.000000 4.600307 6.458926 9.243275 7.794808 3.781084 4.606332 8.092102 2.430850 4.472934 2.799694 4.809208 1.411619 5.582115 2.456815 0.000000 4.164579 6.608291 9.970968 8.724657 4.230060 5.555117 8.905990 2.821701 5.273948 2.421622 4.914586 2.461985 6.392896 1.414229 1.416480 0.000000 6.591408 5.858898 3.640701 2.757983 4.573667 2.427103 2.480292 5.054489 3.798576 6.112291 5.383344 5.054183 1.420134 7.006708 6.096454 6.986210 0.000000 5.175326 3.731050 5.027159 5.012807 3.549807 2.485726 4.280551 4.555023 3.029551 5.372698 3.765387 5.213781 1.424772 6.575310 6.438989 7.030030 2.450792 0.000000 7.372583 6.497524 2.383117 2.385264 5.644185 3.711203 1.485816 6.186339 4.975438 7.092256 6.230697 6.310563 2.437346 7.981782 7.289630 8.058028 1.406851 2.794815 0.000000 6.174097 4.719262 4.188086 4.793397 4.879052 3.762504 3.772385 5.804304 4.438843 6.488404 4.939269 6.447740 2.458000 7.623130 7.583710 8.105577 2.821933 1.410846 2.408327 0.000000 7.228634 6.058165 2.780246 3.656297 5.812953 4.272596 2.497259 6.545957 5.276316 7.294898 6.086538 6.952029 2.866129 8.293729 7.989203 8.598292 2.476302 2.462296 1.411750 1.409912 0.000000 4.331034 2.595927 7.503826 6.866418 2.085395 2.118967 6.523461 3.402754 1.104111 4.445779 2.530052 4.116482 2.785176 5.770411 5.510026 6.205816 4.148189 2.815137 5.140894 4.172173 5.194186 0.000000 4.656797 3.962592 8.103142 6.967409 2.114663 2.078492 6.952891 2.801471 1.103729 4.110976 3.224688 2.968358 3.392808 5.199381 4.335735 5.279439 4.483520 4.056811 5.763069 5.453970 6.207393 1.794352 0.000000 5.548422 5.183634 6.145522 4.751176 3.063222 1.019010 4.911558 3.337852 2.116790 4.692051 4.313859 3.020584 2.068710 5.564093 4.233737 5.361437 2.552001 3.369987 3.952398 4.526167 4.790658 2.967640 2.312763 0.000000 4.861128 5.587692 8.062677 6.534593 2.849489 2.797243 6.830748 2.193963 2.802976 3.455657 4.213739 1.093574 4.014944 3.954165 2.171833 3.447098 4.595465 5.066666 5.945367 6.320860 6.725396 3.897335 2.497896 2.283634 0.000000 3.118757 6.139147 10.714139 9.873946 4.547266 6.479673 9.794304 3.460699 5.950034 2.180190 4.588890 3.954986 7.107299 1.094122 3.451353 2.185557 7.904664 7.330630 8.789045 8.295927 9.000769 6.623361 6.189576 6.607205 5.048206 0.000000 5.693614 7.430719 9.489431 7.840909 4.690265 5.117561 8.305651 3.422483 5.152529 3.894434 5.815913 2.168457 6.114412 3.444818 1.094785 2.177426 6.441474 7.125257 7.660093 8.243230 8.509457 6.232070 4.884204 4.546995 2.488179 4.351799 0.000000 7.093544 6.613584 3.940680 2.386925 4.950764 2.684992 2.657699 5.208188 4.127723 6.348826 5.958474 4.903571 2.205142 7.100146 5.832931 6.859359 1.094824 3.459429 2.160137 3.915969 3.450005 4.667826 4.591545 2.368254 4.300491 8.054792 5.997030 0.000000 5.064152 7.657608 10.708609 9.411131 5.323931 6.573512 9.662565 3.916100 6.351313 3.415709 5.967947 3.449154 7.383039 2.174235 2.180005 1.094448 7.875394 8.049269 8.913900 9.074959 9.496996 7.296164 6.316599 6.307790 4.343171 2.513431 2.505245 7.678152 0.000000 4.495670 2.663943 6.095706 6.088505 3.066237 2.755631 5.376182 4.270453 2.733951 4.976283 2.967749 5.161858 2.196310 6.285470 6.426326 6.906346 3.451220 1.095914 3.890410 2.167398 3.443410 2.249173 3.789164 3.757207 5.132285 6.983992 7.220079 4.382143 7.962262 0.000000 6.334133 4.659936 4.859518 5.771578 5.389595 4.643946 4.662504 6.399423 5.089784 6.929059 5.169672 7.204381 3.442055 8.103242 8.336375 8.735794 3.916641 2.162784 3.407593 1.094819 2.170500 4.652469 6.133843 5.487544 7.168950 8.678149 9.072499 5.010774 9.710116 2.472152 0.000000 8.091657 6.904481 2.447697 3.987663 6.845423 5.363682 2.704187 7.564651 6.353801 8.236215 7.028825 7.985743 3.957598 9.200242 8.973382 9.529947 3.455432 3.463708 2.175459 2.200463 1.091813 6.224431 7.293200 5.858053 7.782886 9.851287 9.483539 4.331479 10.394709 4.358421 2.540240 0.000000 C14H11N3O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.29869999999977 AuxInfo=1/0/N:15,16,20,18,21,12,14,17,9,13,19,8,10,11,6,5,7,3,4,2,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32SS1O1O1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;s5;s5s6;s1s8;s1s2s5;s8;s6;s10;s12;s14s15;s13;s13;s7s17;s18;s19s20;s9;s9;s6;s12;s14;s15;s17;s16;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4085868 0.1445569 0.1194476 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= 12246 NPrTT= 61897 LenC2= 10315 LenP2D= 32390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 235 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1649.16157245125 -1649.30360067249 -0.142028221242 -1649.52100597601 -0.217405303524 -1649.48047979105 0.040526184964 -1649.50709486853 -0.026615077481 -1649.59218955035 -0.085094681816 -1649.60208893453 -0.009899384184 -1649.60550956128 -0.003420626745 -1649.60569584984 -0.000186288559 -1649.60571642703 -0.000020577194 -1649.60580026577 -0.000083838740 -1649.60579897880 0.000001286968 -1649.60580081772 -0.000001838921 -1649.60580056390 0.000000253825 -1649.60580096472 -0.000000400823 -1649.60580115871 -0.000000193990 -1649.60580116086 -0.000000002149 -1649.60580116114 -0.000000000281 -1649.60580116117 -0.000000000036 -1649.60580116122 -0.000000000042 -1649.60580116 20 1.643514833022e+03 -7.478997576066e+03 2.386396401415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407887. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 1.01D+03 1.82D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 3.20D+02 5.60D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 1.97D+00 1.38D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 2.71D-03 5.97D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 8.95D-07 7.83D-05. 25 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 6.70D-11 7.66D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.16D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 499 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.435 14.256 275.403 -6.577 13.602 142.608 433.032 44.766 690.856 -13.441 65.204 315.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2782.100S 2018-02-22T21:19:48.000+01:00 -88.14136 -88.06342 -18.79834 -18.79796 -14.20866 -14.09332 -14.05040 -10.02314 -10.00843 -9.98894 -9.98119 -9.97472 -9.97081 -9.94641 -9.94350 -9.93885 -9.93619 -9.93416 -9.93070 -9.92767 -9.92666 -7.74265 -7.66534 -5.76499 -5.76046 -5.75309 -5.68901 -5.68135 -5.67640 -1.10703 -0.95148 -0.94992 -0.89067 -0.81616 -0.80827 -0.77572 -0.73693 -0.73297 -0.71611 -0.70230 -0.66174 -0.65948 -0.64389 -0.59336 -0.58266 -0.57891 -0.55199 -0.53721 -0.51383 -0.50434 -0.49119 -0.47542 -0.46583 -0.45776 -0.45415 -0.44656 -0.43832 -0.42994 -0.42865 -0.41776 -0.40777 -0.40516 -0.39080 -0.36936 -0.36645 -0.35486 -0.35417 -0.34941 -0.34120 -0.33751 -0.33025 -0.30244 -0.29566 -0.27115 -0.26686 -0.25515 -0.25501 -0.24171 -0.23621 -0.21368 -0.20708 -0.20213 -0.13571 -0.09197 -0.06735 -0.05598 -0.05217 -0.04322 -0.03709 0.00741 0.01717 0.05478 0.05703 0.07051 0.07142 0.08359 0.09161 0.09855 0.10487 0.10951 0.11360 0.12059 0.13018 0.13313 0.13872 0.14097 0.16137 0.17069 0.17651 0.18171 0.18504 0.20368 0.20669 0.21973 0.22199 0.22569 0.23532 0.24281 0.25262 0.26058 0.26397 0.27025 0.27457 0.28217 0.29735 0.30063 0.30497 0.31326 0.32020 0.32439 0.32910 0.33228 0.33561 0.34550 0.34833 0.35052 0.35575 0.36491 0.37023 0.37199 0.38125 0.38413 0.38893 0.38943 0.39609 0.39682 0.40127 0.41242 0.42177 0.42880 0.43196 0.45964 0.46932 0.47859 0.48659 0.49423 0.50164 0.51813 0.52477 0.53961 0.54805 0.55395 0.57001 0.57834 0.58124 0.58793 0.59518 0.60128 0.61014 0.61501 0.62737 0.63873 0.65770 0.66379 0.66759 0.67479 0.68388 0.69711 0.69960 0.71224 0.73339 0.76557 0.77792 0.80870 0.81947 0.82401 0.84196 0.86940 0.87852 0.90361 0.91413 0.91674 0.92834 0.95031 0.95398 0.96407 0.99217 0.99870 1.01575 1.03802 1.05594 1.07950 1.10264 1.11719 1.13247 1.15126 1.17587 1.19354 1.23194 1.26615 1.30498 1.32225 1.37075 1.43006 1.45572 1.48607 1.55152 1.56726 1.75161 5.07032 5.08744 5.13183 5.16576 5.19019 5.20882 7.38701 7.53299 22.24410 22.25855 22.40573 22.50042 22.51376 22.53722 22.54327 22.54770 22.62019 22.62750 22.64776 22.66952 22.74598 22.75640 31.34440 31.49084 31.51045 41.45026 41.55622 191.62834 191.80878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O 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 H 0.322009 0.057888 -0.205159 -0.215912 -0.080171 -0.378950 0.018047 0.674031 -0.516664 -0.399074 -0.549261 -0.322469 0.535066 -0.271770 -0.226792 -0.238382 -0.571029 -0.345083 0.426041 -0.187525 -0.400294 0.274501 0.272421 0.301556 0.230198 0.251890 0.235829 0.275213 0.240044 0.267285 0.240159 0.286359 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 21 S S O O N N N C C C C C C C C C C C C C C 0.322009 0.057888 -0.205159 -0.215912 -0.080171 -0.077394 0.018047 0.674031 0.030259 -0.399074 -0.549261 -0.092271 0.535066 -0.019880 0.009036 0.001662 -0.295817 -0.077798 0.426041 0.052634 -0.113935 0.00000 2.15668399e+00 1.00792183e+00 8.60473201e-01 2.47434658e+02 1.42560901e+01 2.75402892e+02 -6.57664492e+00 1.36024055e+01 1.42607686e+02 -7.8522 -3.5313 -0.0017 0.0009 0.0015 0.8016 17.1739 24.0000 49.0817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1714 23.9870 49.0747 56.8961 81.1409 103.8033 130.4103 148.6797 179.3504 200.1497 221.8667 237.1569 278.7734 321.5112 328.2139 378.4620 386.0862 389.8602 419.7217 426.6870 440.6780 452.6241 490.9889 513.4457 529.5561 535.8423 549.2289 573.6485 602.3203 654.3253 673.4068 681.3489 686.5765 706.1348 725.3255 748.4981 754.8430 783.5088 809.2098 844.2721 871.4545 897.9910 902.3050 928.2671 931.7430 979.9496 981.1210 993.6854 1013.4721 1022.2771 1042.6299 1085.8955 1093.5804 1097.7743 1128.4643 1137.1881 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0.0302 0.0419 0.0854 0.0739 0.1023 0.1648 0.1626 0.1860 0.2587 0.3203 0.2059 1.1393 0.6107 0.5416 0.2271 0.3541 0.2523 0.3522 1.1066 0.9966 1.0345 0.8681 0.8569 0.7986 1.2021 1.9818 1.2838 0.9396 1.1611 1.5956 0.7772 2.5369 0.5523 2.2013 0.5424 0.5802 2.2542 0.8060 3.0835 0.7021 0.7039 0.7494 3.2959 0.7823 3.6403 1.4371 1.3378 1.4419 1.9942 1.5357 2.6933 1.1287 0.8914 1.0100 6.5344 2.5610 1.6014 1.4717 1.6205 2.0130 2.5163 7.9803 3.8718 2.2424 2.7112 3.6701 3.2035 3.3723 1.4522 2.8984 2.7903 10.2255 7.0472 10.3598 10.6660 5.6780 6.1735 6.2623 6.3159 6.3822 6.4071 6.4169 6.4606 6.5478 6.5942 8.0924 0.5024 1.2060 1.5096 0.2292 2.8116 0.2049 1.9339 0.2429 1.5348 1.2676 1.4931 1.8819 1.7699 1.1953 2.3302 4.0890 13.0088 5.0638 19.5725 1.4777 46.1971 66.0386 6.9208 7.6740 16.5984 11.0684 13.8519 6.7648 6.1063 7.3106 14.1601 15.1803 0.6416 32.4202 16.4314 42.3341 81.4860 9.5725 36.3882 0.5154 10.0018 45.1755 16.2103 4.5559 2.4667 0.0260 7.3522 1.6217 75.9723 33.5054 22.6294 6.9150 137.9892 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