Gaussian 09 GINC-KIMIK2029 CBGUSER 000257713 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 352.07653839999983 0 1 AuxInfo=1/0/N:20,21,22,16,19,14,18,15,17,11,12,9,10,3,4,7,8,1,2,5,6,13/E:(1,2)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:30FFFFFFFFFFFFOCCCCCCCCCHHHHHHHH/rB:;;;;;;;;;;;;s3s4;s1s2s14;s13s14;s5s6s15;s7s8s17;s9s10s18;s16;s16;s11s12s19;s20;s20;s20;s21;s21;s21;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7961.inp" -scrdir="/scratch/" chk=000257713.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 000257713 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 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 22 15 15 14 14 17 17 18 18 19 19 22 22 16 30 15 16 17 20 21 18 19 22 23 24 25 26 27 28 29 1.3503 1.3528 1.3544 1.3523 1.3514 1.3515 1.3527 1.3524 1.3515 1.3545 1.3516 1.3532 1.4298 0.9812 1.5674 1.5863 1.5713 1.5207 1.5211 1.5704 1.5674 1.5594 1.0944 1.0997 1.1025 1.0971 1.1016 1.0964 1.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 3 3 4 4 15 1 1 1 2 2 14 13 13 13 14 14 20 5 5 5 6 6 15 7 7 7 8 8 17 9 9 9 10 10 18 16 16 16 23 23 24 16 16 16 26 26 27 11 11 11 12 12 19 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 30 4 15 16 15 16 16 2 14 17 14 17 17 14 20 21 20 21 21 6 15 18 15 18 18 8 17 19 17 19 19 10 18 22 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 19 29 19 29 29 112.5974 101.4596 108.8186 109.8357 108.4406 107.5197 119.2768 102.1705 110.2264 108.531 109.3064 108.3273 117.2075 103.371 103.729 111.0197 112.3263 112.4176 113.1766 102.1362 109.3043 108.4541 109.8564 109.0714 116.979 101.8101 108.9104 109.2879 108.8035 109.2146 117.6439 101.9268 108.7909 110.8986 108.9251 108.5008 116.753 113.3301 112.2759 109.7084 108.7712 107.1976 105.1163 112.9125 109.9053 114.0485 106.1169 106.9013 106.4573 102.2082 110.6288 110.1135 109.755 109.1512 114.2941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 3 3 3 4 4 4 16 16 16 3 3 3 4 4 4 15 15 15 1 1 1 2 2 2 14 14 14 13 13 13 14 14 14 21 21 21 13 13 13 14 14 14 20 20 20 5 5 5 6 6 6 15 15 15 7 7 7 8 8 8 17 17 17 9 9 9 10 10 10 18 18 18 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 14 20 21 1 2 17 1 2 17 1 2 17 13 20 21 13 20 21 13 20 21 5 6 18 5 6 18 5 6 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 8 19 7 8 19 7 8 19 9 10 22 9 10 22 9 10 22 11 12 29 11 12 29 11 12 29 -78.995 163.6165 41.7528 86.8682 -161.5924 -37.9003 -163.5659 -52.0265 71.6657 -40.1483 71.3911 -164.9167 72.9235 -175.8948 -46.8703 -36.6705 74.5112 -156.4643 -160.5372 -49.3555 79.669 -62.4233 -173.7289 61.265 -172.6212 76.0733 -48.9328 63.1908 -48.1147 -173.1208 -175.3065 60.9568 -55.536 73.7358 -50.001 -166.4938 -54.8923 -178.6291 64.8781 171.9337 53.6671 -65.7738 -72.8199 168.9135 49.4726 55.7612 -62.5055 178.0537 61.9144 -48.279 -173.0851 172.394 62.2007 -62.6054 -62.2066 -172.3999 62.794 -50.7424 59.588 -177.1476 59.8428 170.1731 -66.5624 -175.5556 -65.2253 58.0392 -71.6238 40.4177 163.4119 177.2123 -70.7462 52.248 53.7296 165.7711 -71.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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= 58456 LenC2= 9432 LenP2D= 30283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.61D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00249 0.00318 0.00342 0.00477 0.00582 0.00602 0.00923 0.01002 0.04190 0.04301 0.04477 0.04653 0.04907 0.05273 0.05419 0.05524 0.05814 0.05929 0.05962 0.06238 0.06784 0.06916 0.07040 0.07126 0.07537 0.07912 0.09050 0.12866 0.13507 0.14156 0.15124 0.15398 0.15706 0.15913 0.15982 0.16000 0.16009 0.16059 0.16104 0.16308 0.16560 0.17478 0.18053 0.20048 0.20461 0.20662 0.21167 0.21687 0.22695 0.23960 0.24552 0.25245 0.25690 0.25859 0.26161 0.27131 0.29456 0.30028 0.30275 0.31645 0.32184 0.33118 0.33400 0.33511 0.33728 0.34091 0.34346 0.34986 0.37578 0.40334 0.41866 0.47808 0.51191 0.52790 0.54062 0.54418 0.54488 0.54563 0.54743 0.54777 0.54799 0.55219 0.56800 RFO step: Lambda=-6.66099294D-08. 1 2 0.00070251 0.00000024 0.00000018 0.00000001 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 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 2.67362 2.70014 2.71876 2.69100 2.66380 2.68834 2.67365 2.67485 2.67215 2.68037 2.68085 2.67690 2.78011 1.87710 2.98508 2.97259 2.96882 2.90151 2.91844 2.99599 2.98710 2.94317 2.08281 2.08197 2.08259 2.07993 2.08440 2.08734 2.08211 1.91238 1.84402 1.87711 1.88684 1.83959 1.91739 2.08467 1.86453 1.93428 1.87715 1.87070 1.86778 2.04097 1.84052 1.83581 1.91583 1.93487 1.95317 1.97494 1.89161 1.89333 1.84634 1.88184 1.87110 2.07342 1.87786 1.88281 1.87563 1.83347 1.87101 2.11203 1.86514 1.85439 1.90474 1.89643 1.88895 2.04644 1.95096 1.92856 1.88646 1.90907 1.89745 1.88998 1.96547 1.87180 1.94850 1.89288 1.89178 1.89135 1.88554 1.90016 1.91287 1.88068 1.89846 1.98359 -1.16233 3.07451 0.94450 1.55376 -2.70095 -0.60570 -2.76811 -0.73963 1.35562 -0.60282 1.42566 -2.76228 1.12664 3.10477 -0.95556 -0.87755 1.10058 -2.95976 -3.00471 -1.02658 1.19627 -1.00774 -3.05279 1.09948 -3.00579 1.23235 -0.89857 1.18060 -0.86445 -2.99537 3.13544 1.00495 -1.06025 1.15434 -0.97615 -3.04135 -1.05653 3.09616 1.03096 2.99339 0.91239 -1.15691 -1.25253 2.94965 0.88035 0.94862 -1.13239 3.08150 1.04314 -0.95626 -3.07265 3.05910 1.05970 -1.05669 -1.08779 -3.08720 1.07960 -1.22398 0.77735 2.92490 0.79032 2.79165 -1.34398 2.88845 -1.39340 0.75415 -1.04970 0.99118 3.09616 -3.07339 -1.03250 1.07248 1.05843 3.09931 -1.07889 -0.00001 0.00003 0.00006 -0.00002 0.00006 0.00000 0.00005 0.00001 0.00005 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00004 -0.00004 0.00002 -0.00004 0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00005 0.00006 -0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00002 0.00010 0.00000 -0.00006 0.00006 -0.00002 -0.00006 0.00000 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00005 -0.00006 0.00002 0.00006 -0.00002 -0.00006 0.00005 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00006 -0.00003 0.00004 -0.00004 -0.00004 0.00000 -0.00015 -0.00019 -0.00019 -0.00010 0.00006 0.00004 -0.00013 0.00002 0.00000 -0.00013 0.00002 0.00000 -0.00026 -0.00027 -0.00025 -0.00028 -0.00028 -0.00026 -0.00026 -0.00026 -0.00024 -0.00045 -0.00047 -0.00042 -0.00052 -0.00054 -0.00049 -0.00054 -0.00057 -0.00051 0.00006 0.00004 0.00006 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 0.00015 0.00014 0.00013 0.00014 0.00013 0.00012 0.00017 0.00017 0.00016 -0.00044 -0.00049 -0.00053 -0.00037 -0.00042 -0.00047 -0.00045 -0.00050 -0.00054 -0.00010 -0.00008 -0.00009 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00032 0.00036 0.00028 0.00028 0.00032 0.00024 0.00035 0.00039 0.00031 -0.00011 0.00011 0.00020 -0.00008 0.00017 -0.00002 0.00016 -0.00004 0.00015 0.00002 0.00005 -0.00005 0.00003 0.00000 0.00006 -0.00008 -0.00002 0.00005 0.00001 -0.00004 0.00008 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00010 -0.00005 -0.00001 0.00013 0.00002 -0.00007 0.00001 0.00011 0.00003 -0.00006 -0.00003 0.00003 -0.00002 -0.00004 0.00005 0.00005 -0.00008 0.00002 -0.00013 0.00008 0.00003 0.00004 -0.00003 0.00007 -0.00008 -0.00003 0.00005 -0.00005 0.00005 0.00005 -0.00012 0.00005 0.00007 -0.00009 0.00004 -0.00005 -0.00002 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00010 -0.00009 0.00007 0.00007 0.00004 -0.00007 0.00010 -0.00008 0.00009 0.00000 -0.00004 0.00058 0.00051 0.00064 0.00020 0.00013 0.00006 0.00017 0.00010 0.00003 0.00034 0.00028 0.00020 -0.00011 -0.00010 -0.00012 -0.00017 -0.00015 -0.00017 -0.00028 -0.00026 -0.00028 0.00015 0.00018 0.00013 0.00021 0.00024 0.00019 0.00024 0.00026 0.00021 -0.00013 -0.00009 -0.00013 -0.00018 -0.00014 -0.00018 -0.00023 -0.00019 -0.00023 -0.00034 -0.00037 -0.00030 -0.00029 -0.00032 -0.00026 -0.00024 -0.00027 -0.00021 0.00019 0.00012 0.00011 0.00027 0.00021 0.00020 0.00032 0.00025 0.00024 -0.00034 -0.00031 -0.00034 -0.00031 -0.00027 -0.00030 -0.00024 -0.00021 -0.00024 0.00071 0.00072 0.00076 0.00067 0.00068 0.00073 0.00062 0.00063 0.00067 -0.00005 0.00010 0.00016 -0.00004 0.00013 0.00000 0.00012 0.00000 0.00012 0.00005 0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00008 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00013 -0.00002 -0.00005 0.00013 0.00004 0.00002 0.00001 0.00005 0.00010 -0.00009 -0.00009 0.00004 -0.00004 -0.00004 0.00009 0.00002 -0.00007 0.00006 -0.00014 0.00012 -0.00002 0.00004 -0.00006 0.00011 -0.00010 -0.00005 0.00008 -0.00001 0.00000 0.00007 -0.00006 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00006 -0.00007 0.00005 0.00004 0.00002 -0.00001 0.00007 -0.00004 0.00005 -0.00003 -0.00003 0.00042 0.00032 0.00045 0.00010 0.00019 0.00009 0.00004 0.00013 0.00003 0.00021 0.00030 0.00020 -0.00038 -0.00036 -0.00036 -0.00045 -0.00043 -0.00043 -0.00053 -0.00052 -0.00052 -0.00030 -0.00029 -0.00029 -0.00031 -0.00030 -0.00030 -0.00031 -0.00030 -0.00030 -0.00007 -0.00005 -0.00007 -0.00013 -0.00011 -0.00013 -0.00018 -0.00016 -0.00018 -0.00019 -0.00022 -0.00017 -0.00015 -0.00019 -0.00014 -0.00007 -0.00010 -0.00005 -0.00025 -0.00036 -0.00042 -0.00010 -0.00021 -0.00027 -0.00013 -0.00024 -0.00030 -0.00044 -0.00039 -0.00043 -0.00035 -0.00029 -0.00033 -0.00025 -0.00019 -0.00023 0.00103 0.00108 0.00104 0.00095 0.00100 0.00097 0.00097 0.00102 0.00098 2.67357 2.70023 2.71892 2.69097 2.66393 2.68835 2.67377 2.67486 2.67227 2.68042 2.68090 2.67688 2.78013 1.87710 2.98508 2.97257 2.96875 2.90155 2.91844 2.99599 2.98718 2.94320 2.08281 2.08196 2.08259 2.07994 2.08439 2.08734 2.08211 1.91234 1.84403 1.87699 1.88682 1.83954 1.91752 2.08471 1.86455 1.93429 1.87720 1.87079 1.86770 2.04088 1.84056 1.83577 1.91579 1.93496 1.95319 1.97488 1.89167 1.89319 1.84647 1.88182 1.87114 2.07336 1.87797 1.88271 1.87557 1.83355 1.87100 2.11203 1.86521 1.85433 1.90476 1.89644 1.88891 2.04643 1.95093 1.92855 1.88651 1.90909 1.89743 1.88997 1.96549 1.87173 1.94843 1.89293 1.89182 1.89138 1.88553 1.90023 1.91283 1.88072 1.89842 1.98355 -1.16190 3.07483 0.94495 1.55386 -2.70076 -0.60561 -2.76807 -0.73950 1.35565 -0.60261 1.42595 -2.76208 1.12627 3.10441 -0.95593 -0.87800 1.10014 -2.96019 -3.00524 -1.02710 1.19575 -1.00804 -3.05308 1.09919 -3.00610 1.23204 -0.89887 1.18029 -0.86475 -2.99567 3.13538 1.00490 -1.06032 1.15421 -0.97627 -3.04149 -1.05671 3.09600 1.03078 2.99320 0.91217 -1.15708 -1.25268 2.94947 0.88022 0.94855 -1.13249 3.08145 1.04289 -0.95663 -3.07307 3.05900 1.05948 -1.05696 -1.08792 -3.08745 1.07930 -1.22442 0.77696 2.92447 0.78997 2.79136 -1.34431 2.88821 -1.39359 0.75392 -1.04867 0.99226 3.09721 -3.07243 -1.03150 1.07345 1.05940 3.10033 -1.07791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.002396 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.105517e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 22 15 15 14 14 17 17 18 18 19 19 22 22 16 30 15 16 17 20 21 18 19 22 23 24 25 26 27 28 29 1.4148 1.4289 1.4387 1.424 1.4096 1.4226 1.4148 1.4155 1.414 1.4184 1.4186 1.4166 1.4712 0.9933 1.5796 1.573 1.571 1.5354 1.5444 1.5854 1.5807 1.5575 1.1022 1.1017 1.1021 1.1006 1.103 1.1046 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 3 3 3 4 4 15 1 1 1 2 2 14 13 13 13 14 14 20 5 5 5 6 6 15 7 7 7 8 8 17 9 9 9 10 10 18 16 16 16 23 23 24 16 16 16 26 26 27 11 11 11 12 12 19 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 30 4 15 16 15 16 16 2 14 17 14 17 17 14 20 21 20 21 21 6 15 18 15 18 18 8 17 19 17 19 19 10 18 22 18 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 19 29 19 29 29 109.5715 105.6548 107.5507 108.1077 105.4006 109.8583 119.443 106.8297 110.8263 107.5527 107.1831 107.0161 116.9391 105.454 105.1844 109.7687 110.8597 111.9082 113.1559 108.3811 108.4797 105.7876 107.8213 107.206 118.798 107.5936 107.8768 107.4654 105.0502 107.2007 121.0105 106.8649 106.2488 109.1334 108.6575 108.2287 117.2521 111.782 110.4984 108.0859 109.3818 108.7158 108.2878 112.6134 107.2462 111.6406 108.454 108.391 108.3666 108.0334 108.8713 109.5994 107.7548 108.7735 113.6511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 3 3 3 4 4 4 16 16 16 3 3 3 4 4 4 15 15 15 1 1 1 2 2 2 14 14 14 13 13 13 14 14 14 21 21 21 13 13 13 14 14 14 20 20 20 5 5 5 6 6 6 15 15 15 7 7 7 8 8 8 17 17 17 9 9 9 10 10 10 18 18 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 14 20 21 1 2 17 1 2 17 1 2 17 13 20 21 13 20 21 13 20 21 5 6 18 5 6 18 5 6 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 8 19 7 8 19 7 8 19 9 10 22 9 10 22 9 10 22 11 12 29 11 12 29 11 12 -66.5963 176.1562 54.1156 89.0237 -154.7533 -34.7042 -158.6008 -42.3778 77.6713 -34.5389 81.6841 -158.2668 64.5519 177.8902 -54.7498 -50.2798 63.0586 -169.5815 -172.1569 -58.8186 68.5414 -57.7392 -174.912 62.9955 -172.2189 70.6083 -51.4842 67.6433 -49.5295 -171.622 179.6477 57.5793 -60.748 66.1388 -55.9295 -174.2568 -60.5346 177.397 59.0698 171.5088 52.2762 -66.2861 -71.7647 169.0027 50.4404 54.3517 -64.8809 176.5568 59.7677 -54.7899 -176.0498 175.2737 60.7161 -60.5438 -62.326 -176.8836 61.8564 -70.1291 44.5388 167.5844 45.2819 159.9499 -77.0046 165.4962 -79.8359 43.2096 -60.1435 56.7906 177.3971 -176.0921 -59.158 61.4486 60.6435 177.5776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.07653839999983 AuxInfo=1/0/N:20,21,22,16,19,14,18,15,17,11,12,9,10,3,4,7,8,1,2,5,6,13/E:(1,2)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:30FFFFFFFFFFFFOCCCCCCCCCHHHHHHHH/rB:;;;;;;;;;;;;s3s4;s1s2s14;s13s14;s5s6s15;s7s8s17;s9s10s18;s16;s16;s11s12s19;s20;s20;s20;s21;s21;s21;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.103182 0.000000 3.029474 3.519885 0.000000 3.525693 2.688062 2.095477 0.000000 2.782539 3.534767 2.655465 3.752019 0.000000 3.541054 2.917124 3.024325 2.825169 2.102568 0.000000 2.784517 3.396925 4.845090 5.272896 2.770057 3.537502 0.000000 4.195007 4.211012 5.078153 5.387176 2.650026 2.781614 2.099389 0.000000 4.742893 4.082714 6.603128 6.228273 4.749042 4.295270 2.683307 2.760081 0.000000 3.380157 2.209888 5.379742 4.680391 4.317678 3.665689 2.763226 3.536667 2.101837 0.000000 5.641852 4.496268 6.103697 5.434887 4.549043 3.107328 4.218507 2.800823 2.919939 3.545977 0.000000 5.903634 4.333057 6.972038 5.872139 5.786061 4.323510 4.755088 4.178881 2.648037 2.859858 2.105169 0.000000 4.310681 4.209963 2.857484 2.474182 5.318896 5.113889 6.823104 7.420449 8.194155 6.419314 7.843614 8.093495 0.000000 2.396519 2.385121 1.354404 1.352338 3.073192 2.956135 4.546392 5.058971 6.011415 4.470593 5.760274 6.233912 2.368464 0.000000 1.350253 1.352783 2.379224 2.372028 2.387288 2.395421 3.055253 3.814058 4.523799 3.070790 4.749771 5.134445 3.819848 1.567394 0.000000 2.955624 3.194292 2.410163 2.374191 4.439501 4.527622 5.599210 6.470332 7.130406 5.363368 7.195537 7.389527 1.429764 1.586314 2.721203 0.000000 2.375007 2.373960 2.860442 3.135961 1.351404 1.351495 2.381780 2.379940 3.818634 3.092772 3.650260 4.586166 5.041965 2.679120 1.571274 4.120011 0.000000 3.038819 2.930109 4.406099 4.512543 2.374039 2.383212 1.352691 1.352352 2.376573 2.380874 2.996384 3.801064 6.438754 4.096038 2.678426 5.395666 1.570411 0.000000 3.827827 2.900738 5.387225 4.889233 3.812253 3.070980 2.384811 2.383470 1.351491 1.354466 2.396624 2.385262 6.928012 4.755857 3.342746 5.942511 2.684622 1.567433 0.000000 3.267810 2.984647 3.749679 3.046862 5.340206 5.158973 5.838512 6.924277 6.982286 4.995908 7.355051 7.108805 2.321341 2.580993 3.151234 1.520658 4.701335 5.688691 5.873864 0.000000 3.109655 4.177212 2.836656 3.686212 4.660556 5.366538 5.813857 6.914730 7.771759 6.160814 8.134660 8.453840 2.432710 2.582721 3.429100 1.521086 4.702333 5.911979 6.705118 2.539051 0.000000 4.865656 3.442396 5.716131 4.807154 4.466105 2.988950 3.807649 3.086011 2.400379 2.367857 1.351636 1.353234 7.104319 5.098137 4.002528 6.382788 3.288099 2.662538 1.559398 6.323868 7.390605 0.000000 2.772505 2.725656 4.159225 3.669577 5.249496 5.259865 5.258208 6.606964 6.424782 4.453788 7.221596 6.852168 3.313738 2.978894 3.014928 2.197343 4.567640 5.310025 5.451580 1.094418 2.804512 6.126502 0.000000 3.744668 2.776797 4.057481 2.757745 5.563230 4.952052 6.015699 6.887384 6.759233 4.720112 6.892219 6.498612 2.603140 2.778741 3.285326 2.188500 4.723095 5.657667 5.605302 1.099697 3.502592 5.817396 1.783718 0.000000 4.231879 4.065568 4.555009 3.916539 6.349719 6.220822 6.866739 8.015942 8.021683 6.005470 8.430095 8.105065 2.521043 3.523873 4.231700 2.158390 5.783063 6.778166 6.943731 1.102493 2.829462 7.378181 1.768260 1.748475 0.000000 2.562272 4.021128 3.316075 4.223474 4.513456 5.454860 5.214018 6.579562 7.287969 5.756278 8.024558 8.269457 3.395577 2.968981 3.298979 2.194711 4.552144 5.540208 6.352045 2.805605 1.097108 7.242861 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13095 0.86126 1.02738 0.90804 1.41980 1.40983 1.11324 0.47291 0.48561 0.28792 1.13096 0.86124 1.02667 0.91632 1.38295 1.15090 1.40857 0.44341 0.31079 0.49740 1.13093 0.86129 1.02485 0.90729 1.40476 1.16506 1.37821 0.46630 0.31743 0.47795 1.13095 0.86127 1.02752 0.90400 1.42188 1.36986 1.15149 0.46100 0.45904 0.32514 1.13097 0.86123 1.03017 0.90834 1.39157 1.12931 1.41455 0.45243 0.29703 0.48710 1.13096 0.86125 1.02785 0.90995 1.42318 1.41325 1.10436 0.47437 0.48858 0.28000 1.13097 0.86124 1.02995 0.90828 1.42437 1.39046 1.12096 0.47848 0.47176 0.28746 1.13098 0.86123 1.03106 0.90583 1.31500 1.22328 1.39656 0.40805 0.35774 0.46619 1.13098 0.86124 1.03040 0.90712 1.20452 1.41883 1.31162 0.34279 0.47997 0.42164 1.13096 0.86125 1.02804 0.91260 1.36296 1.24368 1.33463 0.43347 0.37205 0.43878 1.13096 0.86130 1.02774 0.90470 1.33330 1.27180 1.33509 0.44182 0.39502 0.43272 1.13097 0.86130 1.02779 0.90874 1.25040 1.27082 1.41639 0.38692 0.39427 0.48870 1.13230 0.85946 0.94326 0.91759 1.16501 1.14396 1.15221 0.37504 0.37318 0.35960 1.17461 0.81366 0.79220 0.39702 0.93355 0.70753 0.77769 0.07308 0.05049 0.08053 1.17455 0.81373 0.79019 0.44772 0.92678 0.75166 0.76011 0.06548 0.05105 0.05968 1.17446 0.81391 0.74934 0.45920 0.78819 0.92361 0.80788 0.03368 0.07815 -0.05277 1.17454 0.81373 0.79012 0.42328 0.93120 0.77040 0.74008 0.04721 0.06035 0.05264 1.17452 0.81375 0.78710 0.40995 0.88384 0.83706 0.72305 0.07799 0.05585 0.04089 1.17453 0.81385 0.79675 0.37993 0.73860 0.83083 0.87498 0.03210 0.06738 0.06222 1.17417 0.81426 0.72444 0.69880 0.94743 0.86005 0.93537 0.21510 0.12435 0.22317 1.17417 0.81432 0.72300 0.70427 0.92175 0.91785 0.90614 0.22653 0.18229 0.19007 1.17455 0.81402 0.79863 0.45148 0.86292 0.70978 0.89392 0.10810 0.05329 0.08306 0.51241 0.26046 0.50803 0.23916 0.50646 0.24542 0.50950 0.23957 0.50679 0.24564 0.51039 0.24773 0.50461 0.27111 0.48768 0.15353 -4.4185 -0.4508 0.9645 4.5449 -121.3953 -127.8632 -126.3815 -3.1882 -6.8586 -0.6341 3.8181 -2.6499 -1.1682 -3.1882 -6.8586 -0.6341 -85.2462 35.3655 -9.2970 6.2158 44.2877 19.7086 2.7588 11.3739 0.1288 14.5753 -4845.6405 -1086.6466 -873.8215 -183.0654 117.8731 -89.6715 -23.6477 110.6803 -17.5465 -1072.9596 -985.2607 -327.3365 -62.7173 15.9888 -51.1701 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 0 352.07653839999983 AuxInfo=1/0/N:20,21,22,16,19,14,18,15,17,11,12,9,10,3,4,7,8,1,2,5,6,13/E:(1,2)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:30FFFFFFFFFFFFOCCCCCCCCCHHHHHHHH/rB:;;;;;;;;;;;;s3s4;s1s2s14;s13s14;s5s6s15;s7s8s17;s9s10s18;s16;s16;s11s12s19;s20;s20;s20;s21;s21;s21;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283402 0.000000 3.146629 3.614489 0.000000 3.615217 2.577488 2.281089 0.000000 2.767212 3.634258 2.672524 3.938053 0.000000 3.635022 2.889762 2.996210 2.832431 2.296862 0.000000 2.827895 3.525847 4.913192 5.349379 2.754880 3.641893 0.000000 4.308258 4.286346 5.009332 5.381907 2.651307 2.744597 2.283852 0.000000 5.084617 4.408924 6.709341 6.339657 4.753874 4.249999 2.860716 2.612262 0.000000 3.619227 2.645506 5.764059 5.064084 4.503971 3.980372 2.662529 3.614645 2.274884 0.000000 5.639989 4.270663 5.915936 5.131380 4.651131 2.944890 4.389244 2.947725 2.819665 3.643777 0.000000 5.841140 4.079200 6.927613 5.662419 5.913260 4.353233 4.811282 4.380278 2.765368 2.773352 2.294211 0.000000 4.375306 4.425073 2.834238 2.715456 5.316488 5.192058 6.925275 7.462603 8.586091 7.034094 7.773264 8.176433 0.000000 2.467009 2.422902 1.438705 1.424018 3.132117 2.958241 4.616081 5.063035 6.219936 4.874842 5.573015 6.126509 2.423229 0.000000 1.414818 1.428851 2.436338 2.391196 2.420551 2.420739 3.113786 3.855496 4.762541 3.413110 4.633240 5.038931 3.909427 1.579635 0.000000 2.965961 3.301453 2.439478 2.454399 4.398879 4.524735 5.635886 6.471546 7.443712 5.800443 7.030088 7.291120 1.471168 1.573024 2.722591 0.000000 2.410501 2.413207 2.848020 3.186184 1.409624 1.422610 2.427431 2.383803 3.881091 3.337291 3.621236 4.616437 5.096408 2.685513 1.571031 4.098086 0.000000 3.110230 3.001880 4.420099 4.543206 2.390950 2.423158 1.414835 1.415471 2.397705 2.438231 3.071715 3.865829 6.552090 4.133951 2.716865 5.427270 1.585412 0.000000 3.962900 3.022022 5.482596 4.955567 3.884431 3.134843 2.417195 2.413607 1.414042 1.418389 2.422295 2.403715 7.209862 4.874376 3.454753 6.096396 2.755792 1.580705 0.000000 3.362606 3.132883 3.799847 2.981481 5.380531 5.192270 5.985630 7.045687 7.486217 5.531969 7.235924 7.011484 2.388541 2.559675 3.208632 1.535411 4.754049 5.820799 6.129759 0.000000 2.935843 4.207921 2.898740 3.815020 4.465617 5.304577 5.663227 6.787129 7.927635 6.363005 7.910337 8.248250 2.467051 2.583093 3.326140 1.544374 4.559765 5.792064 6.696876 2.570504 0.000000 4.805552 3.199568 5.631343 4.605788 4.549094 2.959066 3.844305 3.203254 2.422579 2.412375 1.418646 1.416554 7.160660 4.976411 3.888141 6.279555 3.270659 2.679352 1.557457 6.250563 7.183371 0.000000 2.807990 2.695091 4.180492 3.458315 5.210226 5.159492 5.319772 6.642792 6.831150 4.766080 6.959137 6.534623 3.375987 2.874661 2.945314 2.197319 4.502747 5.322905 5.541127 1.102173 2.853985 5.853557 0.000000 3.978222 3.065885 4.083085 2.627156 5.721633 5.070610 6.340034 7.149074 7.450876 5.520068 6.889826 6.579337 2.613413 2.771839 3.464992 2.180833 4.905251 5.955171 6.061774 1.101730 3.521693 5.913555 1.798486 0.000000 4.212659 4.208083 4.580442 3.933739 6.314611 6.259498 6.926959 8.094179 8.522489 6.509233 8.334449 8.040898 2.603901 3.502100 4.246171 2.150032 5.795828 6.863791 7.185756 1.102061 2.785498 7.331445 1.791321 1.786152 0.000000 2.324545 3.988636 3.422831 4.280607 4.314269 5.367326 5.017198 6.450772 7.407210 5.802324 7.769571 7.960781 3.436367 2.959692 3.154717 2.214434 4.380566 5.376987 6.261722 2.822281 1.100650 6.952192 2.663848 3.850739 3.110013 0.000000 3.928839 5.087488 3.831454 4.573293 5.559438 6.344586 6.693278 7.886016 8.948496 7.275176 8.932211 9.163450 2.617978 3.507319 4.355347 2.147514 5.647937 6.865497 7.706782 2.822504 1.103016 8.158760 3.239319 3.799530 2.587911 1.787922 0.000000 3.269370 4.715496 2.508851 4.051828 4.091771 5.203194 5.715225 6.620867 8.098123 6.791372 7.980737 8.609933 2.797618 2.778523 3.578518 2.205304 4.501649 5.816788 6.921998 3.531472 1.104573 7.429072 3.850926 4.366219 3.810338 1.788477 1.790119 0.000000 4.457274 2.538101 4.972562 3.643433 4.424567 2.575707 4.192444 3.733483 3.400473 2.739133 2.067649 2.055529 6.236387 4.199018 3.350067 5.460293 3.059509 3.011622 2.239746 5.394059 6.516675 1.101806 5.124290 4.955359 6.470721 6.407837 7.443390 6.814699 0.000000 4.640538 4.936250 2.508918 3.046534 5.128552 5.200169 7.064040 7.443690 8.846669 7.484261 7.955395 8.614346 0.993320 2.643754 4.177179 2.032257 5.147303 6.680546 7.509792 3.272002 2.608653 7.493217 4.167023 3.552190 3.502059 3.662705 2.815901 2.525674 6.617107 0.000000 0.5113442 0.1820723 0.1740089 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= 227 227 227 227 227 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 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= 58456 LenC2= 9403 LenP2D= 30055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.94D-03 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1619.01355441449 -1618.64224286467 0.371311549811 -1619.30958534660 -0.667342481923 -1619.40022231903 -0.090636972431 -1619.40869090362 -0.008468584590 -1619.41097626880 -0.002285365187 -1619.41107075351 -0.000094484707 -1619.41108234784 -0.000011594323 -1619.41096930395 0.000113043883 -1619.41097001706 -0.000000713103 -1619.41097005255 -0.000000035496 -1619.41097021647 -0.000000163917 -1619.41097022094 -0.000000004476 -1619.41097022125 -0.000000000307 -1619.41097022124 0.000000000010 -1619.41097022 15 1.615066153034e+03 -8.681716781357e+03 3.024980572591e+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. -1.73836389e+00 -1.77345990e-01 3.79460682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.017258798 0.028138085 0.056784133 0.005532258 -0.053402111 -0.024545952 -0.019076750 0.066670521 -0.000955447 0.023731185 -0.041357762 -0.046919103 -0.015984254 0.050852829 0.025800154 0.014162946 -0.025116061 -0.059839187 -0.015226992 -0.004586420 0.058424173 0.029746367 0.035708916 -0.037040946 0.053097488 0.019908743 0.016351296 -0.022635815 -0.043927059 0.022064292 0.012832625 0.055590829 -0.029704797 0.027456655 -0.052682358 0.012934338 -0.019305745 -0.011177290 -0.014556052 -0.000168216 -0.020657994 0.035372147 -0.008017686 0.017369846 -0.024048070 0.007352762 0.000829647 0.006728402 -0.003783340 -0.017703933 0.021075711 -0.008805348 -0.023783578 -0.014151791 -0.011324614 0.009994845 -0.026695006 0.001955267 -0.012859654 0.005128189 -0.004367934 0.004782254 0.013375649 -0.038128098 -0.003412173 0.002698721 0.004421508 0.002038369 0.003375876 0.002644284 0.001925014 -0.003008740 -0.002924455 0.004084181 0.000138659 0.004656135 0.000142448 0.002120100 -0.000947678 -0.004197021 -0.001856983 0.001321960 0.004724500 -0.005596376 0.001447702 0.003707887 0.008516855 -0.002403418 0.008394500 -0.001970246 0.066670521 0.024647824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.47949006692 -1619.47950858657 -0.000018519651 -1619.47950817091 0.000000415657 -1619.47950883814 -0.000000667230 -1619.47950884291 -0.000000004770 -1619.47950884609 -0.000000003173 -1619.47950884630 -0.000000000210 -1619.47950884630 -0.000000000004 -1619.47950885 8 1.612780817971e+03 -8.587879449665e+03 2.979569762896e+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 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 -24.356161 -24.355911 -24.354744 -24.350114 -24.344469 -24.342419 -24.337786 -24.333649 -24.327648 -24.322245 -24.321087 -24.320086 -18.795845 -10.163607 -10.160049 -10.157577 -10.145373 -10.127049 -10.117326 -10.019987 -9.921013 -9.916119 -1.229711 -1.214975 -1.206136 -1.192157 -1.181867 -1.174344 -1.167872 -1.158653 -1.153070 -1.141770 -1.129506 -1.126552 -0.969545 -0.810316 -0.785182 -0.760847 -0.725715 -0.683894 -0.662388 -0.651354 -0.616161 -0.592602 -0.589337 -0.576763 -0.567892 -0.559385 -0.557549 -0.541398 -0.534808 -0.532378 -0.526790 -0.516284 -0.513145 -0.509126 -0.504420 -0.455524 -0.443805 -0.442237 -0.436839 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 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0.000004379 -0.000015814 -0.000026878 0.000034307 0.000004144 -0.000006680 -0.000011965 -0.000016493 0.000002994 0.000007138 -0.000015702 -0.000006932 0.000001898 -0.000003247 -0.000054561 -0.000013194 -0.000018583 0.000017701 0.000016282 0.000020359 0.000023584 0.000005891 0.000027781 -0.000051723 -0.000027909 0.000004646 0.000031102 -0.000064123 -0.000014874 -0.000012295 -0.000017060 -0.000018744 -0.000008914 0.000012416 -0.000000355 -0.000016227 0.000003612 0.000022546 0.000001948 -0.000002576 0.000000190 0.000004491 0.000010847 -0.000000077 -0.000006729 0.000012299 0.000005028 -0.000007600 0.000011103 0.000006043 0.000008201 0.000002406 0.000001474 -0.000001218 -0.000004479 -0.000000818 -0.000000195 -0.000013692 -0.000002488 -0.000002655 0.000008771 0.000003755 -0.000018152 0.000002271 352.07653839999983 AuxInfo=1/0/N:20,21,22,16,19,14,18,15,17,11,12,9,10,3,4,7,8,1,2,5,6,13/E:(1,2)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:30FFFFFFFFFFFFOCCCCCCCCCHHHHHHHH/rB:;;;;;;;;;;;;s3s4;s1s2s14;s13s14;s5s6s15;s7s8s17;s9s10s18;s16;s16;s11s12s19;s20;s20;s20;s21;s21;s21;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000257713 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H8F12O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.07653839999983 0 1 AuxInfo=1/0/N:20,21,22,16,19,14,18,15,17,11,12,9,10,3,4,7,8,1,2,5,6,13/E:(1,2)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:30FFFFFFFFFFFFOCCCCCCCCCHHHHHHHH/rB:;;;;;;;;;;;;s3s4;s1s2s14;s13s14;s5s6s15;s7s8s17;s9s10s18;s16;s16;s11s12s19;s20;s20;s20;s21;s21;s21;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8763.inp" -scrdir="/scratch/" chk=000257713-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 000257713 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 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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| 0.000203 0.000079 0.088337 0.022493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2376.0492961661 236 560 236 89 89 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 0 352.07653839999983 AuxInfo=1/0/N:20,21,22,16,19,14,18,15,17,11,12,9,10,3,4,7,8,1,2,5,6,13/E:(1,2)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:30FFFFFFFFFFFFOCCCCCCCCCHHHHHHHH/rB:;;;;;;;;;;;;s3s4;s1s2s14;s13s14;s5s6s15;s7s8s17;s9s10s18;s16;s16;s11s12s19;s20;s20;s20;s21;s21;s21;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283402 0.000000 3.146630 3.614489 0.000000 3.615217 2.577488 2.281089 0.000000 2.767212 3.634258 2.672524 3.938053 0.000000 3.635022 2.889762 2.996211 2.832431 2.296862 0.000000 2.827896 3.525848 4.913193 5.349379 2.754881 3.641893 0.000000 4.308258 4.286346 5.009332 5.381907 2.651307 2.744597 2.283852 0.000000 5.084617 4.408925 6.709341 6.339656 4.753874 4.249999 2.860717 2.612262 0.000000 3.619227 2.645506 5.764060 5.064084 4.503972 3.980372 2.662529 3.614646 2.274884 0.000000 5.639989 4.270663 5.915936 5.131380 4.651130 2.944889 4.389244 2.947725 2.819665 3.643778 0.000000 5.841140 4.079201 6.927614 5.662419 5.913260 4.353233 4.811282 4.380278 2.765368 2.773351 2.294212 0.000000 4.375306 4.425073 2.834238 2.715456 5.316489 5.192059 6.925276 7.462603 8.586091 7.034095 7.773264 8.176434 0.000000 2.467009 2.422901 1.438706 1.424017 3.132118 2.958241 4.616081 5.063034 6.219935 4.874841 5.573014 6.126508 2.423230 0.000000 1.414819 1.428851 2.436339 2.391196 2.420551 2.420738 3.113786 3.855496 4.762540 3.413110 4.633240 5.038931 3.909428 1.579635 0.000000 2.965961 3.301453 2.439478 2.454398 4.398879 4.524734 5.635886 6.471545 7.443711 5.800443 7.030087 7.291119 1.471169 1.573024 2.722591 0.000000 2.410501 2.413208 2.848021 3.186184 1.409623 1.422610 2.427431 2.383802 3.881091 3.337292 3.621236 4.616438 5.096408 2.685513 1.571030 4.098086 0.000000 3.110230 3.001881 4.420099 4.543206 2.390950 2.423158 1.414836 1.415470 2.397706 2.438232 3.071715 3.865829 6.552090 4.133950 2.716864 5.427270 1.585411 0.000000 3.962900 3.022022 5.482596 4.955566 3.884431 3.134843 2.417195 2.413607 1.414043 1.418390 2.422295 2.403715 7.209862 4.874376 3.454752 6.096395 2.755792 1.580705 0.000000 3.362606 3.132883 3.799847 2.981480 5.380532 5.192270 5.985630 7.045686 7.486217 5.531968 7.235924 7.011484 2.388542 2.559674 3.208633 1.535411 4.754049 5.820798 6.129759 0.000000 2.935843 4.207921 2.898739 3.815019 4.465617 5.304577 5.663227 6.787128 7.927635 6.363005 7.910336 8.248250 2.467050 2.583092 3.326140 1.544373 4.559764 5.792064 6.696875 2.570504 0.000000 4.805551 3.199568 5.631343 4.605787 4.549095 2.959066 3.844306 3.203254 2.422579 2.412374 1.418647 1.416554 7.160660 4.976410 3.888140 6.279554 3.270659 2.679351 1.557457 6.250562 7.183371 0.000000 2.807989 2.695090 4.180492 3.458314 5.210225 5.159492 5.319772 6.642791 6.831150 4.766080 6.959136 6.534623 3.375987 2.874660 2.945314 2.197319 4.502746 5.322904 5.541126 1.102173 2.853984 5.853556 0.000000 3.978222 3.065885 4.083085 2.627155 5.721633 5.070609 6.340034 7.149073 7.450876 5.520068 6.889825 6.579337 2.613413 2.771838 3.464992 2.180833 4.905251 5.955171 6.061774 1.101730 3.521692 5.913554 1.798486 0.000000 4.212658 4.208082 4.580441 3.933739 6.314611 6.259497 6.926960 8.094178 8.522489 6.509232 8.334448 8.040898 2.603901 3.502099 4.246171 2.150032 5.795828 6.863790 7.185755 1.102061 2.785497 7.331444 1.791321 1.786152 0.000000 2.324545 3.988635 3.422831 4.280607 4.314269 5.367326 5.017198 6.450771 7.407209 5.802324 7.769571 7.960781 3.436368 2.959692 3.154718 2.214434 4.380566 5.376987 6.261722 2.822281 1.100651 6.952192 2.663848 3.850739 3.110014 0.000000 3.928839 5.087488 3.831454 4.573294 5.559439 6.344586 6.693279 7.886016 8.948497 7.275177 8.932211 9.163450 2.617978 3.507320 4.355348 2.147515 5.647937 6.865497 7.706782 2.822504 1.103017 8.158760 3.239319 3.799530 2.587911 1.787923 0.000000 3.269371 4.715496 2.508851 4.051828 4.091771 5.203195 5.715226 6.620867 8.098123 6.791372 7.980736 8.609933 2.797617 2.778523 3.578518 2.205304 4.501649 5.816788 6.921998 3.531472 1.104573 7.429072 3.850925 4.366219 3.810338 1.788477 1.790120 0.000000 4.457274 2.538101 4.972562 3.643433 4.424567 2.575707 4.192445 3.733483 3.400472 2.739134 2.067649 2.055529 6.236388 4.199017 3.350067 5.460293 3.059510 3.011622 2.239746 5.394059 6.516675 1.101805 5.124290 4.955359 6.470720 6.407837 7.443391 6.814700 0.000000 4.640538 4.936250 2.508917 3.046534 5.128552 5.200169 7.064040 7.443689 8.846669 7.484260 7.955395 8.614346 0.993320 2.643754 4.177179 2.032257 5.147303 6.680546 7.509791 3.272001 2.608653 7.493216 4.167022 3.552190 3.502058 3.662705 2.815901 2.525673 6.617107 0.000000 C9H8F12O 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 0 352.07653839999983 AuxInfo=1/0/N:20,21,22,16,19,14,18,15,17,11,12,9,10,3,4,7,8,1,2,5,6,13/E:(1,2)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:30FFFFFFFFFFFFOCCCCCCCCCHHHHHHHH/rB:;;;;;;;;;;;;s3s4;s1s2s14;s13s14;s5s6s15;s7s8s17;s9s10s18;s16;s16;s11s12s19;s20;s20;s20;s21;s21;s21;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5113441 0.1820723 0.1740089 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= 58456 LenC2= 9403 LenP2D= 30055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.94D-03 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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1619.03986330884 -1618.28107933458 0.758783974262 -1618.97986733422 -0.698787999645 -1619.41856115231 -0.438693818086 -1619.46262083123 -0.044059678924 -1619.47846203583 -0.015841204597 -1619.47938161132 -0.000919575496 -1619.47953204507 -0.000150433747 -1619.47954806612 -0.000016021048 -1619.47958062797 -0.000032561852 -1619.47958058449 0.000000043481 -1619.47958146684 -0.000000882352 -1619.47958156072 -0.000000093880 -1619.47958157918 -0.000000018463 -1619.47958158008 -0.000000000898 -1619.47958158008 0.000000000003 -1619.47958158009 -0.000000000007 -1619.47958158 17 1.612780346250e+03 -8.587878724035e+03 2.979569500039e+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= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727680. 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. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.41D-14 1.08D-09 XBig12= 1.00D+02 2.68D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.41D-14 1.08D-09 XBig12= 4.59D+01 7.34D-01. 90 vectors produced by pass 2 Test12= 1.41D-14 1.08D-09 XBig12= 3.27D-01 7.47D-02. 90 vectors produced by pass 3 Test12= 1.41D-14 1.08D-09 XBig12= 3.49D-04 2.38D-03. 75 vectors produced by pass 4 Test12= 1.41D-14 1.08D-09 XBig12= 1.64D-07 3.74D-05. 7 vectors produced by pass 5 Test12= 1.41D-14 1.08D-09 XBig12= 2.60D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.08D-09 XBig12= 6.68D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.53D-15 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.909 -1.044 102.982 -1.660 -1.784 98.964 168.928 -2.784 180.632 -3.040 -2.384 177.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.800S 2018-02-22T21:23:01.000+01:00 -24.35615 -24.35589 -24.35476 -24.35012 -24.34444 -24.34243 -24.33781 -24.33366 -24.32766 -24.32225 -24.32109 -24.32009 -18.79584 -10.16362 -10.16005 -10.15760 -10.14538 -10.12705 -10.11732 -10.01999 -9.92101 -9.91613 -1.22971 -1.21497 -1.20614 -1.19216 -1.18187 -1.17434 -1.16787 -1.15865 -1.15306 -1.14178 -1.12951 -1.12655 -0.96954 -0.81033 -0.78518 -0.76084 -0.72571 -0.68389 -0.66239 -0.65135 -0.61616 -0.59260 -0.58934 -0.57677 -0.56789 -0.55939 -0.55755 -0.54140 -0.53481 -0.53238 -0.52679 -0.51628 -0.51315 -0.50912 -0.50442 -0.45552 -0.44380 -0.44223 -0.43684 -0.43366 -0.42763 -0.42388 -0.41801 -0.41334 -0.40757 -0.40563 -0.40340 -0.39855 -0.39675 -0.39463 -0.39254 -0.39082 -0.38690 -0.38556 -0.38216 -0.37858 -0.37529 -0.37358 -0.36889 -0.36743 -0.36506 -0.35894 -0.34946 -0.33702 -0.33295 -0.31121 -0.26272 -0.09733 -0.09570 -0.06344 -0.05404 -0.01998 -0.01475 0.00240 0.02131 0.02456 0.03840 0.04529 0.06206 0.06930 0.07335 0.07811 0.09450 0.10024 0.10421 0.10813 0.11975 0.12541 0.13990 0.14472 0.15685 0.15945 0.17201 0.17460 0.18670 0.19150 0.20814 0.23419 0.24004 0.24769 0.25522 0.26771 0.27389 0.28196 0.29536 0.29626 0.30495 0.31477 0.33324 0.34014 0.35112 0.37050 0.38186 0.38953 0.39477 0.40988 0.43458 0.44141 0.46115 0.47080 0.49029 0.52456 0.54457 0.60304 0.64797 0.66653 0.67992 0.70324 0.70450 0.72712 0.73199 0.73996 0.75865 0.76534 0.78470 0.79249 0.79715 0.81771 0.82091 0.84026 0.84483 0.86528 0.87802 0.88537 0.90502 0.90880 0.92797 0.94637 0.96020 0.96597 0.97460 0.98832 0.99843 1.00641 1.02224 1.02484 1.03095 1.03651 1.05423 1.06132 1.07214 1.08485 1.09496 1.10263 1.11000 1.11446 1.13719 1.14032 1.15147 1.16317 1.17491 1.20275 1.22540 1.23389 1.24317 1.27872 1.28818 1.30320 1.32351 1.68313 1.73116 1.80189 1.85436 1.87963 1.92761 1.98944 1.99571 2.01854 2.03969 2.05030 2.08295 2.08564 22.16268 22.28580 22.38568 22.39246 22.42591 22.45300 22.53052 22.59911 22.61005 41.49570 52.86095 52.88947 52.90251 52.92428 52.93450 52.95875 52.96179 52.97127 52.97959 52.98933 52.99528 53.00932 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 F F F F F F F F F F F F O C C C C C C C C C H H H H H H H H -0.136706 -0.161146 -0.169049 -0.140042 -0.117539 -0.135685 -0.125003 -0.118274 -0.130643 -0.139058 -0.159349 -0.157210 -0.424451 0.249949 0.197340 0.198941 0.234516 0.250425 0.267259 -0.700415 -0.719604 0.068809 0.230611 0.257901 0.244561 0.248465 0.248246 0.234109 0.245731 0.357312 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 22 F F F F F F F F F F F F O C C C C C C C C C -0.136706 -0.161146 -0.169049 -0.140042 -0.117539 -0.135685 -0.125003 -0.118274 -0.130643 -0.139058 -0.159349 -0.157210 -0.067139 0.249949 0.197340 0.198941 0.234516 0.250425 0.267259 0.032659 0.011216 0.314540 0.00000 -1.78691678e+00 5.18623087e-02 5.20175894e-01 1.19909406e+02 -1.04396741e+00 1.02982025e+02 -1.65969421e+00 -1.78366499e+00 9.89639033e+01 -4.6491 -0.0006 0.0006 0.0007 4.2592 9.9402 20.7525 26.1447 46.5404 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 19.4317 25.9943 46.4500 60.5804 70.3480 85.4832 95.1453 119.1021 156.3469 174.7627 176.0381 197.3931 199.7482 225.6026 226.3686 234.4462 245.2335 250.6786 258.2376 266.9048 287.6423 290.4022 301.2890 309.6879 315.7650 325.9600 340.8392 344.0915 360.6049 381.1032 399.4817 406.9545 431.0645 475.0487 489.0260 496.2729 520.0709 533.3668 567.0496 572.2839 596.1660 633.4308 711.4785 754.9229 822.1971 888.5037 932.9508 942.6039 959.5716 978.6056 987.4460 1000.2059 1011.1542 1017.2066 1025.4159 1027.4405 1037.3056 1046.0952 1061.0851 1095.4040 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0.9626 0.4485 0.4221 0.3401 0.7073 0.5357 0.3849 0.1177 0.3377 0.4730 1.4184 1.0888 1.2892 1.0861 1.3882 1.0602 2.8966 2.9422 1.5141 2.8797 2.8259 2.3811 1.3554 4.3773 1.1959 0.8129 5.3957 1.7581 5.6817 6.5375 4.6559 1.2333 5.0394 4.8362 7.9052 4.7091 6.0363 7.4538 1.2718 7.7311 5.0942 5.2055 8.1463 2.0890 2.7531 1.1710 1.9797 1.4055 1.3766 1.4128 1.3152 1.3289 1.3575 1.3713 5.5175 5.5463 6.2260 6.1802 6.3009 6.3215 6.3301 7.8600 0.5799 0.4036 0.5760 1.2017 1.0644 0.3037 0.4036 0.9616 0.7538 1.7744 2.5811 3.4643 2.5081 2.4809 1.1476 2.0233 4.5376 3.3294 0.7565 1.4985 1.4850 8.6659 0.2909 3.0021 1.3935 2.0937 1.3687 6.7862 16.8396 116.0421 12.9729 8.1254 5.8066 9.3499 5.1174 18.1080 26.7779 1.4614 18.2538 6.5254 6.4893 9.3561 130.7519 97.2009 3.9413 67.1708 17.6510 5.6874 95.5630 10.6738 4.9842 68.5173 28.8595 18.7964 54.1435 95.5567 145.2540 117.6488 269.3260 87.5868 49.1792 38.2382 31.2188 7.5870 6.1869 38.3981 18.0244 3.1563 44.4954 7.0690 29.2269 21.3237 3.8304 3.6091 11.0470 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