Gaussian 09 GINC-KIMIK2032 CBGUSER 000117012 EM64L-G09RevD.01 3-Oct-2017 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 348.13711919999986 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,22,23,24,13,14,15,1,2,3,4,5,6,10,11,12,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,22.1,23.1,24.1/rA:33FFFFFFO1O1O1NNNC3C3C3CCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s10;s11;s12;s16;s17;s18;s1s2s19;s3s4s20;s5s6s21;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8981.inp" -scrdir="/scratch/" chk=000117012.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 000117012 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 19 19 19 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 13 14 15 13 14 16 13 15 17 14 15 18 19 25 26 20 27 28 21 29 30 22 31 23 32 24 33 1.3197 1.3174 1.3197 1.3174 1.3197 1.3174 1.2108 1.2108 1.2108 1.427 1.4272 1.5037 1.4271 1.427 1.5037 1.427 1.4272 1.5037 1.4963 1.1177 1.1195 1.4963 1.1177 1.1195 1.4963 1.1177 1.1195 1.3305 1.0983 1.3305 1.0983 1.3305 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 13 13 15 14 14 15 7 7 10 8 8 10 9 9 11 10 10 10 19 19 25 11 11 11 20 20 27 12 12 12 21 21 29 16 16 22 17 17 23 18 18 24 1 1 2 3 3 4 5 5 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 16 16 15 17 17 15 18 18 10 11 11 10 12 12 11 12 12 19 25 26 25 26 26 20 27 28 27 28 28 21 29 30 29 30 30 22 31 31 23 32 32 24 33 33 2 19 19 4 20 20 6 21 21 124.6856 117.2556 117.8235 124.6872 117.8238 117.2569 124.6854 117.2559 117.8236 122.3536 122.3443 115.272 122.3447 122.3536 115.2715 122.3526 122.3446 115.2723 110.1336 108.1494 107.9094 113.1443 109.8188 107.5162 110.1285 108.1502 107.9148 113.1467 109.8177 107.5141 110.1333 108.15 107.9104 113.1449 109.8189 107.5144 124.3724 114.9092 120.7164 124.3709 114.9102 120.7169 124.3727 114.908 120.7172 105.8971 125.7748 128.3208 105.897 125.7776 128.3181 105.897 125.777 128.3187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 16 13 13 16 16 13 13 13 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 15 15 18 18 14 14 18 18 14 14 14 15 15 15 10 10 25 25 26 26 11 11 27 27 28 28 12 12 29 29 30 30 16 16 31 31 17 17 32 32 18 18 33 33 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 24 7 11 7 11 8 12 8 12 19 25 26 19 25 26 7 10 7 10 9 12 9 12 20 27 28 20 27 28 8 10 8 10 9 11 9 11 21 29 30 21 29 30 22 31 22 31 22 31 23 32 23 32 23 32 24 33 24 33 24 33 1 2 1 2 3 4 3 4 5 6 5 6 179.059 -2.8965 4.7697 -177.1858 -179.0226 2.9341 -4.763 177.1937 74.2245 -161.6695 -45.6421 -100.4671 23.6389 139.6664 -179.1001 2.8552 -4.8007 177.1546 179.1071 -2.8568 4.7783 -177.1856 -100.4559 23.6503 139.6785 74.2724 -161.6214 -45.5932 179.0209 -2.936 4.7295 -177.2274 -179.0636 2.9002 -4.8018 177.162 74.2133 -161.6798 -45.6537 -100.4802 23.6267 139.6528 106.7959 -72.6897 -14.37 166.1445 -134.5009 46.0135 106.8417 -72.6481 -14.3231 166.1871 -134.4521 46.058 106.7749 -72.7088 -14.3919 166.1245 -134.5209 45.9955 179.4547 0.5777 -1.0881 -179.965 179.4502 0.5744 -1.088 -179.9638 179.4551 0.5758 -1.0897 -179.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 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= 13203 NPrTT= 69909 LenC2= 11038 LenP2D= 34760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.96D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00280 0.00320 0.00339 0.00766 0.00815 0.00894 0.00976 0.00981 0.01234 0.01333 0.01341 0.01341 0.01681 0.01689 0.01694 0.02995 0.03008 0.03009 0.03010 0.03013 0.03183 0.04350 0.04702 0.05034 0.05067 0.05557 0.06353 0.06487 0.06570 0.09772 0.09788 0.10079 0.13029 0.13143 0.13317 0.15090 0.15997 0.16009 0.20951 0.21920 0.22004 0.22013 0.22131 0.22391 0.24442 0.24809 0.24934 0.24992 0.24993 0.24995 0.25000 0.25000 0.25000 0.25000 0.25001 0.25010 0.25106 0.25168 0.27940 0.31614 0.31634 0.31706 0.31789 0.31803 0.31907 0.31990 0.32168 0.32531 0.32768 0.32796 0.33549 0.33871 0.33884 0.34121 0.38556 0.38582 0.40256 0.41408 0.41440 0.41454 0.52270 0.59388 0.59408 0.60940 0.62003 0.62016 0.62397 0.62593 0.62707 0.92817 0.99597 0.99599 RFO step: Lambda=-4.45978869D-08. 1 2 0.00122960 0.00000086 0.00000061 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.61106 2.61548 2.61114 2.61541 2.61096 2.61560 2.37613 2.37615 2.37615 2.66840 2.67127 2.82691 2.67138 2.66822 2.82711 2.66824 2.67159 2.82683 2.85715 2.07910 2.08405 2.85746 2.07908 2.08406 2.85729 2.07909 2.08410 2.53919 2.06563 2.53912 2.06572 2.53917 2.06554 2.17849 2.03937 2.06491 2.17839 2.06504 2.03937 2.17808 2.03942 2.06537 2.12871 2.14438 2.01008 2.14398 2.12878 2.01042 2.12844 2.14424 2.01050 1.95521 1.86043 1.86699 1.94724 1.91397 1.91766 1.95483 1.86059 1.86720 1.94726 1.91388 1.91777 1.95505 1.86046 1.86733 1.94692 1.91399 1.91778 2.14845 2.07109 2.06334 2.14867 2.07126 2.06298 2.14759 2.07138 2.06392 1.91117 2.17837 2.19358 1.91107 2.17809 2.19396 1.91121 2.17875 2.19316 3.12138 -0.02522 0.01121 -3.13539 -3.12285 0.02333 -0.01311 3.13308 1.29070 -2.85794 -0.80710 -1.82159 0.31295 2.36380 -3.12309 0.02356 -0.01234 3.13431 3.12539 -0.02022 0.01423 -3.13139 -1.82414 0.31030 2.36145 1.28908 -2.85967 -0.80852 3.12668 -0.01946 0.01293 -3.13321 -3.12762 0.01803 -0.01425 3.13140 1.28771 -2.86141 -0.81025 -1.82790 0.30616 2.35732 2.02947 -1.13905 -0.05479 3.05988 -2.18351 0.93116 2.02843 -1.13889 -0.05579 3.06008 -2.18459 0.93128 2.03126 -1.13685 -0.05271 3.06236 -2.18138 0.93369 3.12549 -0.00300 0.01071 -3.11778 3.12675 -0.00133 0.01077 -3.11731 3.12564 -0.00222 0.01046 -3.11740 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 -0.00010 -0.00014 -0.00002 -0.00005 0.00013 0.00015 0.00004 0.00006 0.00027 0.00024 0.00027 0.00035 0.00032 0.00035 0.00008 0.00011 0.00002 0.00005 -0.00013 -0.00010 -0.00007 -0.00004 0.00011 0.00010 0.00013 0.00005 0.00005 0.00007 -0.00012 -0.00014 -0.00003 -0.00005 0.00014 0.00011 0.00005 0.00002 0.00030 0.00028 0.00030 0.00039 0.00036 0.00039 0.00016 0.00011 0.00016 0.00011 0.00016 0.00011 0.00015 0.00010 0.00013 0.00008 0.00012 0.00008 0.00023 0.00019 0.00023 0.00019 0.00023 0.00019 -0.00001 0.00001 0.00004 0.00006 -0.00003 0.00001 0.00002 0.00005 0.00001 0.00002 0.00005 0.00006 -0.00001 -0.00006 -0.00002 -0.00004 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00004 0.00005 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00006 0.00011 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00003 0.00000 0.00007 -0.00004 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00006 0.00000 -0.00011 -0.00001 0.00012 -0.00011 -0.00001 0.00012 -0.00010 -0.00001 0.00011 -0.00032 -0.00053 0.00033 0.00012 0.00084 0.00057 0.00017 -0.00009 0.00030 0.00032 0.00038 0.00091 0.00093 0.00099 0.00034 0.00056 -0.00018 0.00004 -0.00051 -0.00062 0.00000 -0.00010 0.00099 0.00099 0.00101 0.00051 0.00051 0.00053 -0.00090 -0.00064 -0.00031 -0.00005 0.00056 0.00066 -0.00005 0.00006 0.00069 0.00062 0.00065 0.00125 0.00118 0.00120 0.00022 0.00017 0.00013 0.00008 0.00011 0.00007 -0.00033 -0.00038 -0.00037 -0.00042 -0.00037 -0.00043 0.00062 0.00058 0.00064 0.00060 0.00065 0.00061 -0.00012 0.00011 -0.00008 0.00016 -0.00037 0.00031 -0.00031 0.00037 0.00002 -0.00005 0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00005 -0.00004 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00012 -0.00005 -0.00005 -0.00001 0.00005 -0.00001 0.00007 -0.00005 -0.00004 0.00000 0.00003 -0.00001 0.00004 0.00002 -0.00009 0.00003 0.00002 0.00008 -0.00001 -0.00007 0.00006 0.00000 -0.00006 0.00007 -0.00004 -0.00003 -0.00006 -0.00002 0.00008 -0.00007 -0.00003 0.00008 -0.00005 -0.00002 0.00008 -0.00042 -0.00067 0.00032 0.00007 0.00097 0.00072 0.00022 -0.00003 0.00057 0.00056 0.00065 0.00126 0.00125 0.00134 0.00042 0.00066 -0.00016 0.00008 -0.00064 -0.00072 -0.00006 -0.00014 0.00110 0.00110 0.00114 0.00056 0.00056 0.00060 -0.00102 -0.00078 -0.00034 -0.00010 0.00070 0.00078 0.00001 0.00008 0.00099 0.00090 0.00095 0.00163 0.00154 0.00159 0.00038 0.00028 0.00029 0.00019 0.00027 0.00018 -0.00018 -0.00028 -0.00024 -0.00034 -0.00025 -0.00035 0.00085 0.00077 0.00086 0.00078 0.00088 0.00080 -0.00014 0.00012 -0.00004 0.00022 -0.00040 0.00032 -0.00030 0.00042 0.00003 -0.00002 0.00011 0.00006 2.61107 2.61545 2.61114 2.61540 2.61098 2.61558 2.37611 2.37613 2.37613 2.66841 2.67126 2.82689 2.67137 2.66822 2.82709 2.66824 2.67159 2.82683 2.85713 2.07909 2.08405 2.85743 2.07908 2.08405 2.85727 2.07907 2.08411 2.53916 2.06565 2.53909 2.06573 2.53913 2.06555 2.17848 2.03940 2.06487 2.17837 2.06502 2.03940 2.17805 2.03947 2.06533 2.12874 2.14435 2.01008 2.14395 2.12881 2.01043 2.12845 2.14421 2.01052 1.95516 1.86055 1.86694 1.94720 1.91396 1.91771 1.95483 1.86065 1.86715 1.94722 1.91388 1.91780 1.95504 1.86050 1.86735 1.94683 1.91402 1.91780 2.14853 2.07108 2.06328 2.14873 2.07126 2.06292 2.14765 2.07134 2.06389 1.91111 2.17834 2.19366 1.91100 2.17806 2.19405 1.91116 2.17872 2.19324 3.12096 -0.02588 0.01153 -3.13531 -3.12188 0.02405 -0.01289 3.13305 1.29127 -2.85738 -0.80645 -1.82033 0.31420 2.36514 -3.12267 0.02423 -0.01250 3.13440 3.12475 -0.02094 0.01416 -3.13153 -1.82304 0.31140 2.36259 1.28964 -2.85911 -0.80792 3.12566 -0.02024 0.01259 -3.13330 -3.12692 0.01881 -0.01425 3.13148 1.28870 -2.86051 -0.80929 -1.82627 0.30770 2.35892 2.02985 -1.13877 -0.05450 3.06007 -2.18324 0.93133 2.02824 -1.13917 -0.05603 3.05974 -2.18484 0.93092 2.03211 -1.13609 -0.05185 3.06315 -2.18050 0.93449 3.12535 -0.00288 0.01067 -3.11756 3.12635 -0.00101 0.01047 -3.11690 3.12567 -0.00224 0.01057 -3.11734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.004549 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.147564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 13 14 15 13 14 16 13 15 17 14 15 18 19 25 26 20 27 28 21 29 30 22 31 23 32 24 33 1.3817 1.3841 1.3818 1.384 1.3817 1.3841 1.2574 1.2574 1.2574 1.4121 1.4136 1.4959 1.4136 1.412 1.496 1.412 1.4137 1.4959 1.5119 1.1002 1.1028 1.5121 1.1002 1.1028 1.512 1.1002 1.1029 1.3437 1.0931 1.3436 1.0931 1.3437 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 13 13 15 14 14 15 7 7 10 8 8 10 9 9 11 10 10 10 19 19 25 11 11 11 20 20 27 12 12 12 21 21 29 16 16 22 17 17 23 18 18 24 1 1 2 3 3 4 5 5 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 16 16 15 17 17 15 18 18 10 11 11 10 12 12 11 12 12 19 25 26 25 26 26 20 27 28 27 28 28 21 29 30 29 30 30 22 31 31 23 32 32 24 33 33 2 19 19 4 20 20 6 21 21 124.8183 116.8475 118.3107 124.8124 118.3184 116.8471 124.7947 116.8499 118.3368 121.9663 122.8637 115.1694 122.8411 121.9698 115.1885 121.9504 122.8561 115.1931 112.0251 106.5949 106.9708 111.5688 109.6624 109.8739 112.0037 106.6037 106.9827 111.5697 109.6571 109.8801 112.0162 106.5966 106.9903 111.5502 109.6637 109.8807 123.0972 118.6647 118.2209 123.1098 118.6743 118.2002 123.0477 118.6814 118.2541 109.5021 124.8113 125.6831 109.4961 124.7953 125.7049 109.5042 124.8329 125.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 16 16 13 13 16 16 13 13 13 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 15 15 18 18 14 14 18 18 14 14 14 15 15 15 10 10 25 25 26 26 11 11 27 27 28 28 12 12 29 29 30 30 16 16 31 31 17 17 32 32 18 18 33 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 7 11 7 11 8 12 8 12 19 25 26 19 25 26 7 10 7 10 9 12 9 12 20 27 28 20 27 28 8 10 8 10 9 11 9 11 21 29 30 21 29 30 22 31 22 31 22 31 23 32 23 32 23 32 24 33 24 33 24 33 1 2 1 2 3 4 3 4 5 6 5 178.8421 -1.4448 0.6425 -179.6443 -178.9262 1.3368 -0.7509 179.5121 73.9519 -163.7481 -46.2432 -104.3692 17.9308 135.4357 -178.9398 1.3499 -0.7068 179.583 179.0716 -1.1586 0.815 -179.4152 -104.5153 17.7788 135.301 73.8588 -163.8472 -46.3249 179.1456 -1.1149 0.7409 -179.5195 -179.1995 1.0331 -0.8166 179.4159 73.7804 -163.9469 -46.4237 -104.7312 17.5415 135.0647 116.2801 -65.2626 -3.1392 175.3182 -125.106 53.3514 116.2203 -65.2536 -3.1964 175.3298 -125.1679 53.3582 116.3826 -65.1369 -3.0201 175.4605 -124.9839 53.4967 179.0774 -0.1719 0.6136 -178.6357 179.1496 -0.0763 0.6168 -178.609 179.086 -0.1272 0.5993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.13711919999986 AuxInfo=1/0/N:19,20,21,16,17,18,22,23,24,13,14,15,1,2,3,4,5,6,10,11,12,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,22.1,23.1,24.1/rA:33FFFFFFO1O1O1NNNC3C3C3CCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s10;s11;s12;s16;s17;s18;s1s2s19;s3s4s20;s5s6s21;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.104611 0.000000 7.364871 8.325189 0.000000 6.824949 7.742856 2.104613 0.000000 7.366554 6.824566 7.366800 8.327251 0.000000 8.326008 7.742089 6.824935 7.742686 2.104612 0.000000 5.276434 5.404012 5.004929 3.493708 7.773709 7.303301 0.000000 5.004501 3.492695 7.773234 7.304327 5.275602 5.403380 4.625157 0.000000 7.773897 7.303913 5.277919 5.405000 5.005185 3.492896 4.625146 4.625156 0.000000 4.571950 3.889207 6.155334 5.264704 6.272372 6.046990 2.313341 2.313362 4.062260 0.000000 6.272169 6.047224 4.572151 3.889711 6.155060 5.263237 2.313351 4.062259 2.313322 2.410817 0.000000 6.155577 5.264070 6.273063 6.048344 4.571827 3.888859 4.062264 2.313340 2.313362 2.410816 2.410816 0.000000 5.227548 5.027109 5.079766 3.998236 6.718659 6.201810 1.210758 3.627436 3.627522 1.427023 1.427149 2.851543 0.000000 5.079634 3.997484 6.718708 6.203055 5.227261 5.026674 3.627526 1.210758 3.627438 1.427155 2.851532 1.427022 2.528062 0.000000 6.718796 6.202351 5.228473 5.028034 5.079632 3.997081 3.627437 3.627518 1.210760 2.851538 1.427011 1.427154 2.528065 2.528058 0.000000 3.741570 2.998902 7.017113 5.921425 7.237261 7.319509 2.783081 2.795387 5.563901 1.503729 3.784711 3.789448 2.502605 2.510242 4.353220 0.000000 7.236721 7.319513 3.741577 2.998830 7.016989 5.919871 2.795399 5.563848 2.783080 3.789423 1.503717 3.784710 2.510229 4.353182 2.502603 5.011055 0.000000 7.017889 5.921033 7.238152 7.320914 3.741579 2.998870 5.563905 2.783056 2.795414 3.784728 3.789429 1.503726 4.353227 2.502606 2.510239 5.011117 5.011067 0.000000 2.358912 2.383113 6.591600 5.624350 7.195561 7.579892 3.169124 3.617376 6.182689 2.459512 4.376052 4.553993 3.123325 3.379314 5.015922 1.496328 5.433181 5.721681 0.000000 7.194071 7.579123 2.358935 2.383094 6.591921 5.623150 3.617429 6.181980 3.169966 4.553536 2.459431 4.376265 3.379130 5.015521 3.123701 5.720952 1.496336 5.433656 5.790987 0.000000 6.592936 5.624051 7.196242 7.581445 2.358929 2.383097 6.182733 3.168587 3.617861 4.376284 4.553833 2.459502 5.015981 3.123212 3.379423 5.433596 5.721345 1.496326 5.792236 5.791859 0.000000 1.319660 1.317383 7.293477 6.592759 7.003384 7.749352 4.456234 3.834849 6.932266 3.426487 5.396179 5.141859 4.281338 3.939089 5.808875 2.501403 6.512676 6.061904 1.330460 6.704340 5.845743 0.000000 7.002386 7.749045 1.319655 1.317393 7.294919 6.592297 3.835349 6.931941 4.457380 5.141832 3.426738 5.396964 3.939336 5.808957 4.282136 6.061501 2.501393 6.513812 5.844913 1.330460 6.706167 6.721643 0.000000 7.294743 6.592246 7.003857 7.750538 1.319656 1.317390 6.932024 4.455541 3.835378 5.396247 5.141363 3.426320 5.808675 4.281042 3.939013 6.512992 6.061126 2.501404 6.705513 5.844996 1.330459 6.722341 6.722679 0.000000 4.015751 2.678952 8.006428 7.005459 7.285782 7.483005 3.830997 2.363900 6.025465 2.134850 4.535400 3.978918 3.401837 2.570097 4.836909 1.117718 5.878088 4.961843 2.191579 6.631022 5.378234 2.700810 7.068908 6.572262 0.000000 4.428761 3.888172 7.284544 5.900667 8.250730 8.171807 2.547981 3.712781 6.030655 2.133035 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-72.5591 7.2803 0.5161 -1467.1167 -1002.0868 -1000.3052 73.1948 -75.6545 -0.7229 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 0 348.13711919999986 AuxInfo=1/0/N:19,20,21,16,17,18,22,23,24,13,14,15,1,2,3,4,5,6,10,11,12,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,22.1,23.1,24.1/rA:33FFFFFFO1O1O1NNNC3C3C3CCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s10;s11;s12;s16;s17;s18;s1s2s19;s3s4s20;s5s6s21;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258667 0.000000 8.122507 9.073122 0.000000 7.497989 8.377896 2.258589 0.000000 8.111835 7.489461 8.113945 9.068838 0.000000 9.066548 8.371419 7.489997 8.374548 2.258708 0.000000 5.321994 5.441170 5.227027 3.685428 8.111903 7.633572 0.000000 5.223908 3.681711 8.110376 7.632604 5.319832 5.439120 4.681831 0.000000 8.115486 7.634146 5.320416 5.440862 5.234740 3.691422 4.681912 4.682194 0.000000 4.722328 4.004273 6.430375 5.529057 6.476961 6.230287 2.335577 2.346720 4.080270 0.000000 6.479185 6.231145 4.721416 4.004724 6.433245 5.530867 2.347018 4.080428 2.335324 2.385405 0.000000 6.429673 5.527134 6.473887 6.229530 4.722638 4.004330 4.080733 2.335551 2.347039 2.385536 2.385732 0.000000 5.373919 5.141273 5.315048 4.216922 6.991892 6.457875 1.257394 3.650874 3.644361 1.412055 1.413636 2.823385 0.000000 5.314129 4.215042 6.989484 6.456687 5.372420 5.140094 3.644506 1.257403 3.650891 1.413574 2.823058 1.411972 2.504292 0.000000 6.993129 6.457369 5.371330 5.140739 5.319609 4.219769 3.650951 3.644496 1.257403 2.822898 1.411962 1.413745 2.504197 2.504100 0.000000 3.809843 2.980017 7.356681 6.241952 7.459354 7.512803 2.766377 2.817047 5.575935 1.495936 3.750129 3.761964 2.477835 2.498347 4.318640 0.000000 7.463755 7.515045 3.810015 2.980769 7.359129 6.243994 2.817766 5.576168 2.766047 3.762085 1.496044 3.750454 2.498593 4.318886 2.477845 4.976361 0.000000 7.353251 6.238134 7.455843 7.512018 3.809606 2.978539 5.576298 2.766412 2.818063 3.750153 3.762286 1.495896 4.319055 2.477763 2.498797 4.976028 4.976536 0.000000 2.415441 2.427063 7.056939 6.068650 7.590613 7.964200 3.137265 3.695932 6.282832 2.494025 4.405188 4.612634 3.141475 3.442389 5.068510 1.511938 5.470215 5.796749 0.000000 7.598869 7.969264 2.415271 2.427237 7.056013 6.066930 3.698468 6.281149 3.136505 4.613785 2.493938 4.402925 3.443681 5.067389 3.140352 5.799343 1.512104 5.466674 5.961579 0.000000 7.049076 6.061329 7.589736 7.964461 2.415625 2.426849 6.280397 3.135015 3.702798 4.403067 4.614346 2.493926 5.067324 3.139702 3.445827 5.466671 5.799696 1.512015 5.955011 5.958413 0.000000 1.381711 1.384052 7.948979 7.176575 7.599513 8.333454 4.468151 3.998875 7.191949 3.528442 5.538812 5.344148 4.374848 4.115737 6.006416 2.511999 6.666604 6.305072 1.343680 7.027035 6.195693 0.000000 7.608594 8.339336 1.381753 1.384017 7.944367 7.172182 4.001865 7.188908 4.467194 5.345204 3.528034 5.535496 4.116904 6.004331 4.373240 6.308178 2.512267 6.661575 6.202874 1.343645 7.021144 7.240439 0.000000 7.940400 7.168955 7.599911 8.335196 1.381661 1.384116 7.189618 4.465948 4.008539 5.537004 5.347228 3.528588 6.005700 4.373333 4.120561 6.663100 6.310021 2.511475 7.020215 6.201026 1.343670 7.232861 7.235449 0.000000 4.033896 2.562497 8.305579 7.294234 7.372754 7.547062 3.810019 2.326137 5.997597 2.094854 4.469262 3.908286 3.352850 2.513312 4.761735 1.100214 5.811543 4.874459 2.172431 6.666014 5.324624 2.652759 7.276092 6.602775 0.000000 4.448113 3.779296 7.585279 6.171587 8.442374 8.315350 2.529393 3.696141 5.992058 2.101702 3.974594 4.409310 2.625151 3.274625 4.760148 1.102833 5.010450 5.700558 2.150417 5.997552 6.371530 3.246170 6.438967 7.567634 1.803240 0.000000 7.376098 7.549069 4.034377 2.563559 8.307246 7.296100 2.326430 5.998324 3.809782 3.908379 2.095055 4.470244 2.513345 4.762432 3.353106 4.874487 1.100202 5.812542 5.327468 2.172580 6.666189 6.605584 2.653183 7.277512 5.805506 4.692601 0.000000 8.445904 8.316292 4.448624 3.780152 7.590341 6.176473 3.695939 5.993382 2.529283 4.408762 2.101951 3.976340 3.274300 4.761099 2.625910 5.699584 1.102835 5.012716 6.373927 2.150496 6.000493 7.570010 3.246647 6.443579 6.433071 5.688687 1.803299 0.000000 8.302163 7.290663 7.366652 7.545407 4.032622 2.559876 5.998660 3.810541 2.325148 4.469820 3.908347 2.094838 4.762578 3.353159 2.512848 5.811989 4.874408 1.100209 6.663851 5.322617 2.172265 7.273222 6.599438 2.651498 5.806264 6.435194 5.806683 4.695089 0.000000 7.583624 6.169391 8.439003 8.314593 4.447724 3.776555 5.994218 2.531389 3.693902 3.976177 4.408897 2.101939 4.761669 2.626597 3.273392 5.012254 5.699758 1.102856 5.997162 6.370746 2.150518 6.437790 7.565898 3.245180 4.694597 5.691948 6.434615 5.690236 1.803329 0.000000 2.654910 3.387341 6.309161 5.223778 7.990599 8.274242 2.716449 4.539201 6.334211 2.911298 4.297303 5.013264 3.057418 4.045229 5.181628 2.250848 5.107753 6.307435 1.093087 5.465025 6.476959 2.095085 5.499015 7.431277 3.143264 2.569955 4.844043 6.102603 7.070077 6.649529 0.000000 7.999665 8.279472 2.654259 3.387306 6.308393 5.221334 4.541703 6.331933 2.715654 5.014406 2.911217 4.294130 4.046553 5.180026 3.056005 6.310177 2.251143 5.102786 6.483838 1.093132 5.461425 7.438553 2.094869 5.496828 7.072488 6.650016 3.143507 2.570230 4.836975 6.097668 6.092980 0.000000 6.298823 5.214512 7.989964 8.273346 2.655831 3.387436 6.329547 2.713018 4.545270 4.293411 5.013789 2.910471 5.178645 3.054429 4.047800 5.102029 6.309281 2.251065 5.456005 6.480074 1.093036 5.489424 7.431815 2.095392 4.839371 6.097844 7.071069 6.651547 3.143280 2.571060 6.083589 6.089370 0.000000 0.1780718 0.1778085 0.1111954 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= 241 242 242 242 242 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13203 NPrTT= 69909 LenC2= 10807 LenP2D= 33980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.17D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1449.42921125866 -1448.87013703510 0.559074223558 -1449.73578448919 -0.865647454090 -1449.95757532036 -0.221790831164 -1450.01075996097 -0.053184640617 -1450.02762103739 -0.016861076420 -1450.02828708749 -0.000666050099 -1450.02830388922 -0.000016801730 -1450.02826604191 0.000037847313 -1450.02826405035 0.000001991557 -1450.02826700526 -0.000002954911 -1450.02826710141 -0.000000096148 -1450.02826717438 -0.000000072970 -1450.02826717594 -0.000000001555 -1450.02826717602 -0.000000000083 -1450.02826717606 -0.000000000036 -1450.02826718 16 1.445146300517e+03 -7.773787256627e+03 2.699154677758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.84943061e-03 -5.50371728e-04 -1.15932551e+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 33 9 9 9 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027110477 0.010231311 0.056217366 -0.033147875 -0.049069438 -0.024114367 -0.021986975 0.018130919 0.056494502 0.058951420 -0.004053568 -0.024736700 -0.004332523 -0.028326839 0.056421771 -0.026028797 0.053178724 -0.024242615 0.063264788 0.022016143 0.001562516 -0.012526324 -0.065794858 0.001991968 -0.050697670 0.043800936 0.002140556 -0.006943546 0.004983289 -0.001196350 -0.000893231 -0.008424428 -0.001185707 0.007703533 0.003444013 -0.001255210 -0.062086412 -0.023997289 -0.004333196 0.010218958 0.065849825 -0.004759342 0.051922365 -0.041801486 -0.004929273 -0.000900793 -0.003983706 -0.016698296 0.003782963 0.001344963 -0.016725445 -0.003105312 0.002680501 -0.016660073 0.007569028 0.015578096 -0.008111179 -0.017411450 -0.001232579 -0.007964959 0.009696581 -0.014447552 -0.008063520 0.006984859 0.028265767 -0.019536778 -0.028144924 -0.007991598 -0.019273861 0.020829037 -0.020333042 -0.019605571 -0.000410694 0.010141771 0.005142910 -0.008246258 -0.000696770 0.006542838 -0.008541031 -0.005443265 0.005233353 0.004795290 -0.006820199 0.006460389 0.009016937 -0.004702985 0.005082397 0.003519180 0.007512814 0.006483089 -0.000728760 -0.005545115 0.004571516 0.005185652 0.002072696 0.004488841 -0.004418489 0.003432946 0.004558428 0.065849825 0.024187911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1450.06699058665 -1450.06704845749 -0.000057870837 -1450.06704832165 0.000000135836 -1450.06704870078 -0.000000379132 -1450.06704880428 -0.000000103496 -1450.06704883511 -0.000000030834 -1450.06704883555 -0.000000000433 -1450.06704883571 -0.000000000166 -1450.06704883573 -0.000000000012 -1450.06704884 9 1.443855718492e+03 -7.675229817799e+03 2.650603036411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V -24.324056 -24.324051 -24.324014 -24.323329 -24.323278 -24.323264 -18.790378 -18.790363 -18.790339 -14.101316 -14.101306 -14.101279 -10.090274 -10.090269 -10.090252 -10.085316 -10.085306 -10.085277 -9.982882 -9.982834 -9.982827 -9.949371 -9.949353 -9.949333 -1.184940 -1.184919 -1.184900 -1.132242 -1.132206 -1.132195 -1.045814 -1.012509 -1.012501 -0.932646 -0.900988 -0.900962 -0.776112 -0.762648 -0.762618 -0.697362 -0.687229 -0.687209 -0.630905 -0.630884 -0.606532 -0.581160 -0.572811 -0.572798 -0.529688 -0.523558 -0.523528 -0.509298 -0.503505 -0.489773 -0.489755 -0.466914 -0.466866 -0.466331 -0.459314 -0.451624 -0.451589 -0.440535 -0.440486 -0.426433 -0.409588 -0.409543 -0.407787 -0.397343 -0.397329 -0.386144 -0.385808 -0.385787 -0.385612 -0.384845 -0.384830 -0.372754 -0.372737 -0.372520 -0.368151 -0.368116 -0.367885 -0.288393 -0.288297 -0.281448 -0.275441 -0.275380 -0.259184 -0.255218 -0.255193 -0.252882 -0.085919 -0.085895 -0.060523 -0.053577 -0.053560 0.001560 0.017724 0.017761 0.017769 0.027820 0.036546 0.036567 0.055044 0.071947 0.071996 0.076087 0.094872 0.094915 0.097944 0.107977 0.108033 0.133818 0.135007 0.135125 0.140195 0.148285 0.148348 0.173039 0.176430 0.176486 0.186268 0.209092 0.209176 0.218699 0.220879 0.220921 0.232351 0.237322 0.237476 0.256303 0.261293 0.261388 0.294439 0.294528 0.294621 0.305989 0.315477 0.315620 0.322795 0.322878 0.323945 0.331311 0.332735 0.332804 0.351614 0.351722 0.384463 0.384633 0.386067 0.395275 0.405218 0.405247 0.408668 0.424718 0.428403 0.428543 0.451696 0.463321 0.463412 0.473382 0.485773 0.485841 0.502186 0.504467 0.504690 0.517028 0.545002 0.592586 0.592649 0.638014 0.644530 0.644844 0.684709 0.687973 0.688292 0.725292 0.725743 0.753432 0.768132 0.768293 0.768870 0.780161 0.780337 0.784585 0.794418 0.794674 0.804688 0.825170 0.825288 0.875634 0.880238 0.880437 0.901337 0.901406 0.909941 0.921429 0.928196 0.938250 0.938259 0.949224 0.949378 0.953373 0.965477 0.965611 0.996726 1.008327 1.008364 1.012614 1.024337 1.024590 1.041464 1.064746 1.095127 1.095237 1.151411 1.164750 1.164937 1.248528 1.248927 1.271128 1.314105 1.314330 1.390445 1.467667 1.468072 1.667705 1.667976 1.668137 1.785164 1.785335 1.786377 1.900811 1.902979 1.903068 22.230879 22.277020 22.277070 22.313048 22.360576 22.360626 22.522584 22.533839 22.533871 22.619899 22.619979 22.623170 31.407060 31.475991 31.476140 41.507344 41.517179 41.517246 52.891437 52.891505 52.891922 52.944119 52.944200 52.944227 37.167484 37.167486 37.167484 37.167445 37.167445 37.167445 29.117029 29.117028 29.117028 22.043963 22.044315 22.044463 15.960474 15.960513 15.960516 15.957987 15.958419 15.958640 15.958076 15.958028 15.958161 15.955194 15.955230 15.955291 3.491945 3.491912 3.491930 3.897020 3.897071 3.897047 2.142227 2.504465 2.504483 2.433246 2.134853 2.135004 1.659704 1.824486 1.824559 1.866177 1.959988 1.960065 2.045520 2.045422 1.532967 2.606921 2.509354 2.509361 2.288645 2.596882 2.597018 1.578525 1.729145 1.613723 1.613581 1.890233 1.891443 1.622166 2.340812 2.022384 2.021177 1.620761 1.620984 2.592688 2.256087 2.256948 1.832785 2.246538 2.245589 2.675310 3.119889 3.109631 3.282499 2.583499 2.589920 1.649419 1.651115 1.512328 3.169894 3.167051 3.140455 2.321658 2.323056 2.230634 2.119754 2.121215 1.928203 1.946942 1.947142 2.509261 2.326478 2.326479 2.093926 2.075184 2.075199 2.553041 3.403210 3.420306 3.389092 2.291524 2.497857 2.497492 2.166254 2.222914 2.225329 2.332956 1.581096 1.581253 1.610785 1.855982 1.856029 1.457900 1.575776 1.579233 1.393037 1.741595 1.743049 1.313436 1.641620 1.641299 1.548382 1.499819 1.499654 1.431325 1.710314 1.710067 1.735298 1.831918 1.829688 1.572658 1.925884 1.930375 1.602786 1.735905 1.733021 1.693832 1.965831 1.968067 1.863671 1.864950 1.444098 1.706708 1.943688 1.940319 2.013810 2.017386 2.080736 2.080285 2.555694 2.021732 2.317592 2.314344 3.022747 1.819257 2.042282 2.046136 2.459000 2.065875 2.069922 2.996046 2.156861 2.160149 3.018464 2.875784 2.864985 2.078109 2.370640 2.109437 2.108979 2.504648 2.498101 2.497068 2.473380 2.622530 2.622822 2.735014 2.735220 3.199243 3.004714 3.005426 3.170073 3.050691 3.052427 3.176262 3.096197 3.095915 2.939413 2.829712 2.827049 2.989324 2.989265 2.988576 3.003404 3.003485 2.973996 3.174599 3.098491 3.244519 3.242757 3.011219 3.009725 3.042618 3.029922 3.029729 3.135905 3.295278 3.295446 3.194651 3.164423 3.165079 2.937434 2.816975 2.714667 2.713843 3.078592 3.171847 3.171501 2.895247 2.895982 2.949854 3.130266 3.130863 3.669637 3.944610 3.945205 5.087755 5.204202 5.202707 6.178602 6.178513 6.187488 6.475621 6.474613 6.474646 57.391804 57.387733 57.387731 57.389538 57.398266 57.398266 57.405589 57.403912 57.403914 57.392944 57.392928 57.392162 80.074640 80.073229 80.073229 105.843526 105.844291 105.844288 135.446504 135.446498 135.446487 135.431926 135.431911 135.431905 1.443855718492D+03 PT3510.900S Tue Oct 3 18:21:29 2017 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 33 F F F F F F O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.139137 -0.126302 -0.139139 -0.126314 -0.139135 -0.126311 -0.209322 -0.209200 -0.209279 -0.229633 -0.229597 -0.229586 0.273111 0.272771 0.273000 -0.413262 -0.413529 -0.413562 -0.324237 -0.324060 -0.324216 0.351575 0.351549 0.351489 0.262669 0.262134 0.262698 0.262179 0.262716 0.262174 0.292535 0.292503 0.292715 0.00000 -24.32326 -18.79038 -18.79036 -18.79034 -14.10132 -14.10131 -14.10128 -10.09027 -10.09027 -10.09025 -10.08532 -10.08531 -10.08528 -9.98288 -9.98283 -9.98283 -9.94937 -9.94935 -9.94933 -1.18494 -1.18492 -1.18490 -1.13224 -1.13221 -1.13220 -1.04581 -1.01251 -1.01250 -0.93265 -0.90099 -0.90096 -0.77611 -0.76265 -0.76262 -0.69736 -0.68723 -0.68721 -0.63091 -0.63088 -0.60653 -0.58116 -0.57281 -0.57280 -0.52969 -0.52356 -0.52353 -0.50930 -0.50351 -0.48977 -0.48975 -0.46691 -0.46687 -0.46633 -0.45931 -0.45162 -0.45159 -0.44054 -0.44049 -0.42643 -0.40959 -0.40954 -0.40779 -0.39734 -0.39733 -0.38614 -0.38581 -0.38579 -0.38561 -0.38485 -0.38483 -0.37275 -0.37274 -0.37252 -0.36815 -0.36812 -0.36788 -0.28839 -0.28830 -0.28145 -0.27544 -0.27538 -0.25918 -0.25522 -0.25519 -0.25288 -0.08592 -0.08589 -0.06052 -0.05358 -0.05356 0.00156 0.01772 0.01776 0.01777 0.02782 0.03655 0.03657 0.05504 0.07195 0.07200 0.07609 0.09487 0.09491 0.09794 0.10798 0.10803 0.13382 0.13501 0.13512 0.14020 0.14829 0.14835 0.17304 0.17643 0.17649 0.18627 0.20909 0.20918 0.21870 0.22088 0.22092 0.23235 0.23732 0.23748 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 1.13102 0.86127 1.03150 0.91101 1.34157 1.41669 1.15412 0.46534 0.49608 0.35469 1.13102 0.86128 1.03199 0.90920 1.35016 1.16624 1.39599 0.46732 0.35381 0.49047 1.13102 0.86127 1.03150 0.91101 1.41180 1.34780 1.15279 0.49529 0.46688 0.35399 1.13102 0.86128 1.03200 0.90917 1.11532 1.40152 1.39556 0.32614 0.49525 0.49020 1.13102 0.86127 1.03151 0.91099 1.38569 1.37443 1.15227 0.48246 0.48004 0.35355 1.13102 0.86128 1.03197 0.90921 1.30844 1.20760 1.39637 0.43794 0.38315 0.49064 1.13253 0.85915 0.97431 0.86395 1.05065 1.27788 1.05095 0.23714 0.41014 0.38622 1.13253 0.85915 0.97429 0.86400 1.29544 1.03310 1.05096 0.42695 0.22039 0.38621 1.13253 0.85915 0.97430 0.86396 1.14683 1.18172 1.05096 0.30701 0.34041 0.38618 1.15921 0.83098 0.82453 0.71830 0.96342 0.96122 1.16198 0.08083 0.07116 0.44050 1.15921 0.83098 0.82454 0.71829 0.95520 0.96945 1.16196 0.02627 0.12552 0.44057 1.15921 0.83098 0.82452 0.71831 0.96840 0.95625 1.16195 0.12061 0.03144 0.44051 1.17443 0.81441 0.79179 0.13407 0.86974 0.85071 0.79070 0.04070 0.10818 0.15121 1.17443 0.81441 0.79179 0.13398 0.84949 0.87101 0.79071 0.10374 0.04505 0.15120 1.17443 0.81441 0.79180 0.13411 0.86146 0.85894 0.79074 0.07892 0.06990 0.15121 1.17428 0.81424 0.73378 0.69042 0.83572 0.90237 0.91333 0.07758 0.13693 0.12569 1.17428 0.81424 0.73377 0.69049 1.00792 0.73035 0.91303 0.17089 0.04423 0.12516 1.17428 0.81424 0.73376 0.69056 0.76392 0.97454 0.91301 0.07395 0.14110 0.12505 1.17428 0.81431 0.74447 0.46360 0.85829 0.91402 0.87003 0.22958 0.13047 0.07217 1.17428 0.81431 0.74443 0.46371 0.93064 0.84124 0.87041 0.13460 0.22597 0.07170 1.17428 0.81431 0.74450 0.46365 0.86948 0.90272 0.87009 0.17720 0.18480 0.07025 1.17462 0.81407 0.79449 0.22216 0.82939 0.80742 0.76000 0.13319 0.05347 0.06966 1.17462 0.81407 0.79450 0.22215 0.75089 0.88719 0.75874 0.03770 0.14945 0.06907 1.17462 0.81407 0.79445 0.22233 0.87541 0.76197 0.75945 0.10956 0.07789 0.06887 0.50367 0.22901 0.50625 0.22308 0.50367 0.22896 0.50624 0.22301 0.50365 0.22889 0.50625 0.22297 0.50155 0.20073 0.50152 0.20083 0.50155 0.20048 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 33 F F F F F F O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.163284 -0.157469 -0.163334 -0.157451 -0.163212 -0.157622 -0.242924 -0.243024 -0.243055 -0.212149 -0.211986 -0.212192 0.274069 0.274202 0.274087 -0.404341 -0.404358 -0.404400 -0.271222 -0.271291 -0.271283 0.341542 0.341643 0.341378 0.267312 0.270668 0.267369 0.270749 0.267463 0.270779 0.297716 0.297652 0.297969 0.00000 -4.65499364e-03 9.46833058e-04 -1.31480789e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0118 0.0024 -3.3419 3.3419 -148.5339 -148.5675 -135.2301 0.0009 0.0373 0.0014 -4.4234 -4.4570 8.8804 0.0009 0.0373 0.0014 22.3826 35.6746 -25.3364 -22.8228 -35.7767 -32.8310 0.3703 -0.0507 -32.7350 0.1108 -5044.2195 -5055.0907 -1282.2367 1.4722 107.3936 0.0538 -91.5171 10.3237 1.6214 -1684.2827 -1065.9839 -1065.4508 93.5128 -94.2120 -0.5848 0 -1450.0670488 6.862E-9 1.899E-5 -3.2886913,-3.3136575,6.6023489,0.000641,0.0277332,0.0010412 C01 [X(C12H9F6N3O3)] -0.004655 0.0009468 -1.3148079 @ -0.000003943 -0.000019988 -0.000008540 0.000025188 0.000013777 0.000033014 0.000020897 0.000009710 -0.000013218 -0.000019033 0.000021445 0.000029800 -0.000011191 0.000016305 0.000000779 0.000002178 -0.000021128 0.000037908 -0.000022439 -0.000005784 -0.000004550 0.000005077 0.000024153 0.000011987 0.000014782 -0.000010739 0.000011589 0.000005178 -0.000007762 -0.000019375 0.000003073 0.000013636 -0.000019875 -0.000011664 -0.000005806 -0.000015432 -0.000001678 0.000009542 0.000032142 0.000007528 0.000000617 0.000002794 0.000003289 -0.000007214 0.000009137 0.000005779 -0.000007336 0.000001298 0.000001721 0.000008427 0.000009815 -0.000005303 -0.000010758 0.000006172 -0.000007926 -0.000035748 0.000015263 0.000028785 0.000016425 0.000011176 -0.000036214 0.000029101 0.000032548 -0.000031782 0.000029807 -0.000055245 -0.000009096 -0.000067141 -0.000039540 0.000036299 -0.000002542 -0.000068134 0.000000374 -0.000005056 -0.000001083 0.000000133 0.000001815 -0.000001697 0.000005943 0.000005992 -0.000003133 -0.000006188 -0.000006137 0.000001643 0.000001605 0.000004019 0.000005836 -0.000008851 -0.000003723 -0.000003865 0.000002382 0.000002437 -0.000000828 -0.000002819 0.000007661 0.000001002 0.000007914 0.000001992 0.000000613 348.13711919999986 AuxInfo=1/0/N:19,20,21,16,17,18,22,23,24,13,14,15,1,2,3,4,5,6,10,11,12,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,22.1,23.1,24.1/rA:33FFFFFFO1O1O1NNNC3C3C3CCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s10;s11;s12;s16;s17;s18;s1s2s19;s3s4s20;s5s6s21;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000117012 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H9F6N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.13711919999986 0 1 AuxInfo=1/0/N:19,20,21,16,17,18,22,23,24,13,14,15,1,2,3,4,5,6,10,11,12,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,22.1,23.1,24.1/rA:33FFFFFFO1O1O1NNNC3C3C3CCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s10;s11;s12;s16;s17;s18;s1s2s19;s3s4s20;s5s6s21;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19104.inp" -scrdir="/scratch/" chk=000117012-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 000117012 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 19 19 19 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000085 0.000032 0.042986 0.011758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.013268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2130.7040018176 258 612 258 90 90 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 33 33 33 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 0 348.13711919999986 AuxInfo=1/0/N:19,20,21,16,17,18,22,23,24,13,14,15,1,2,3,4,5,6,10,11,12,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,22.1,23.1,24.1/rA:33FFFFFFO1O1O1NNNC3C3C3CCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s10;s11;s12;s16;s17;s18;s1s2s19;s3s4s20;s5s6s21;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258666 0.000000 8.122507 9.073122 0.000000 7.497989 8.377896 2.258588 0.000000 8.111835 7.489461 8.113946 9.068838 0.000000 9.066548 8.371419 7.489997 8.374548 2.258708 0.000000 5.321994 5.441171 5.227027 3.685428 8.111904 7.633572 0.000000 5.223908 3.681712 8.110377 7.632604 5.319832 5.439121 4.681832 0.000000 8.115485 7.634146 5.320415 5.440862 5.234740 3.691422 4.681912 4.682195 0.000000 4.722327 4.004273 6.430375 5.529058 6.476961 6.230287 2.335577 2.346720 4.080270 0.000000 6.479185 6.231145 4.721416 4.004724 6.433245 5.530867 2.347019 4.080429 2.335323 2.385406 0.000000 6.429672 5.527134 6.473887 6.229530 4.722638 4.004330 4.080733 2.335552 2.347039 2.385536 2.385731 0.000000 5.373919 5.141272 5.315049 4.216923 6.991892 6.457875 1.257394 3.650874 3.644361 1.412055 1.413637 2.823384 0.000000 5.314128 4.215042 6.989485 6.456687 5.372419 5.140094 3.644507 1.257403 3.650891 1.413574 2.823059 1.411972 2.504292 0.000000 6.993130 6.457369 5.371330 5.140739 5.319610 4.219769 3.650951 3.644497 1.257403 2.822899 1.411962 1.413744 2.504198 2.504101 0.000000 3.809842 2.980016 7.356681 6.241952 7.459354 7.512803 2.766378 2.817046 5.575935 1.495936 3.750129 3.761964 2.477835 2.498347 4.318640 0.000000 7.463755 7.515045 3.810016 2.980770 7.359129 6.243993 2.817766 5.576169 2.766046 3.762085 1.496043 3.750453 2.498594 4.318886 2.477845 4.976362 0.000000 7.353251 6.238134 7.455843 7.512018 3.809606 2.978539 5.576298 2.766412 2.818063 3.750153 3.762285 1.495896 4.319054 2.477763 2.498797 4.976027 4.976535 0.000000 2.415440 2.427063 7.056940 6.068650 7.590614 7.964201 3.137266 3.695932 6.282832 2.494025 4.405189 4.612634 3.141476 3.442389 5.068510 1.511938 5.470216 5.796749 0.000000 7.598869 7.969264 2.415271 2.427237 7.056013 6.066930 3.698467 6.281149 3.136505 4.613785 2.493938 4.402925 3.443682 5.067390 3.140352 5.799343 1.512104 5.466674 5.961579 0.000000 7.049076 6.061329 7.589736 7.964461 2.415625 2.426849 6.280397 3.135016 3.702798 4.403067 4.614346 2.493926 5.067324 3.139702 3.445827 5.466672 5.799696 1.512015 5.955012 5.958413 0.000000 1.381711 1.384052 7.948979 7.176575 7.599513 8.333453 4.468151 3.998875 7.191949 3.528441 5.538812 5.344148 4.374848 4.115736 6.006416 2.511999 6.666604 6.305072 1.343679 7.027035 6.195693 0.000000 7.608594 8.339336 1.381753 1.384017 7.944367 7.172182 4.001865 7.188908 4.467193 5.345204 3.528033 5.535495 4.116905 6.004332 4.373240 6.308178 2.512267 6.661575 6.202874 1.343645 7.021144 7.240438 0.000000 7.940401 7.168956 7.599912 8.335197 1.381662 1.384115 7.189618 4.465948 4.008540 5.537004 5.347228 3.528588 6.005701 4.373333 4.120561 6.663100 6.310021 2.511475 7.020216 6.201026 1.343670 7.232861 7.235450 0.000000 4.033896 2.562497 8.305579 7.294234 7.372754 7.547062 3.810020 2.326137 5.997596 2.094853 4.469262 3.908285 3.352850 2.513312 4.761735 1.100214 5.811543 4.874458 2.172432 6.666014 5.324624 2.652760 7.276092 6.602775 0.000000 4.448113 3.779297 7.585279 6.171587 8.442374 8.315349 2.529393 3.696141 5.992057 2.101701 3.974594 4.409310 2.625150 3.274625 4.760148 1.102834 5.010450 5.700557 2.150417 5.997551 6.371530 3.246171 6.438967 7.567634 1.803240 0.000000 7.376097 7.549068 4.034377 2.563559 8.307246 7.296100 2.326429 5.998324 3.809782 3.908378 2.095054 4.470244 2.513345 4.762432 3.353106 4.874487 1.100202 5.812542 5.327468 2.172580 6.666188 6.605584 2.653183 7.277512 5.805506 4.692600 0.000000 8.445905 8.316292 4.448624 3.780152 7.590341 6.176472 3.695940 5.993383 2.529282 4.408762 2.101951 3.976340 3.274301 4.761100 2.625910 5.699585 1.102835 5.012716 6.373928 2.150496 6.000493 7.570010 3.246647 6.443579 6.433072 5.688688 1.803300 0.000000 8.302163 7.290663 7.366652 7.545407 4.032622 2.559876 5.998661 3.810541 2.325148 4.469821 3.908347 2.094838 4.762578 3.353159 2.512848 5.811989 4.874408 1.100209 6.663851 5.322618 2.172264 7.273222 6.599438 2.651498 5.806264 6.435194 5.806683 4.695089 0.000000 7.583624 6.169391 8.439003 8.314594 4.447724 3.776555 5.994219 2.531389 3.693903 3.976178 4.408897 2.101940 4.761669 2.626597 3.273392 5.012254 5.699758 1.102856 5.997162 6.370747 2.150517 6.437790 7.565898 3.245179 4.694597 5.691949 6.434616 5.690237 1.803330 0.000000 2.654910 3.387341 6.309161 5.223778 7.990599 8.274242 2.716450 4.539201 6.334211 2.911297 4.297303 5.013263 3.057418 4.045229 5.181629 2.250848 5.107753 6.307435 1.093087 5.465025 6.476958 2.095085 5.499015 7.431277 3.143264 2.569955 4.844042 6.102604 7.070077 6.649529 0.000000 7.999665 8.279473 2.654259 3.387306 6.308394 5.221334 4.541703 6.331934 2.715653 5.014406 2.911216 4.294129 4.046554 5.180026 3.056005 6.310178 2.251143 5.102786 6.483839 1.093132 5.461425 7.438553 2.094869 5.496829 7.072488 6.650016 3.143507 2.570229 4.836975 6.097668 6.092980 0.000000 6.298823 5.214512 7.989965 8.273346 2.655831 3.387436 6.329548 2.713018 4.545270 4.293411 5.013789 2.910471 5.178645 3.054428 4.047800 5.102029 6.309280 2.251065 5.456005 6.480074 1.093036 5.489423 7.431814 2.095393 4.839371 6.097843 7.071068 6.651547 3.143280 2.571059 6.083588 6.089370 0.000000 C12H9F6N3O3 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 0 348.13711919999986 AuxInfo=1/0/N:19,20,21,16,17,18,22,23,24,13,14,15,1,2,3,4,5,6,10,11,12,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,22.1,23.1,24.1/rA:33FFFFFFO1O1O1NNNC3C3C3CCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s7s10s11;s8s10s12;s9s11s12;s10;s11;s12;s16;s17;s18;s1s2s19;s3s4s20;s5s6s21;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1780718 0.1778085 0.1111954 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= 13203 NPrTT= 69909 LenC2= 10807 LenP2D= 33980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.17D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 239 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1449.43832373504 -1449.54950512763 -0.111181392586 -1449.81513181227 -0.265626684636 -1447.71855913318 2.096572679085 -1449.83777603703 -2.119216903851 -1450.02453984970 -0.186763812671 -1450.06371064485 -0.039170795147 -1450.06696653841 -0.003255893559 -1450.06703260810 -0.000066069694 -1450.06705782251 -0.000025214402 -1450.06705686218 0.000000960328 -1450.06705839650 -0.000001534323 -1450.06705848504 -0.000000088536 -1450.06705855133 -0.000000066297 -1450.06705855594 -0.000000004602 -1450.06705855635 -0.000000000418 -1450.06705855637 -0.000000000020 -1450.06705855634 0.000000000030 -1450.06705856 18 1.443855576362e+03 -7.675229581792e+03 2.650602945056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861119. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.91D+02 5.75D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.88D+02 4.23D+00. 99 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.91D-01 8.09D-02. 99 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.60D-04 3.66D-03. 91 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.72D-07 4.48D-05. 23 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.38D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 5.96D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.342 0.001 179.261 -0.043 -0.042 126.452 336.480 -0.005 336.403 -0.097 -0.224 221.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3025.300S Tue Oct 3 18:34:22 2017 -24.32405 -24.32405 -24.32402 -24.32333 -24.32328 -24.32326 -18.79038 -18.79037 -18.79033 -14.10132 -14.10131 -14.10128 -10.09028 -10.09027 -10.09025 -10.08532 -10.08531 -10.08528 -9.98288 -9.98283 -9.98283 -9.94937 -9.94935 -9.94933 -1.18494 -1.18492 -1.18490 -1.13224 -1.13221 -1.13220 -1.04582 -1.01251 -1.01250 -0.93265 -0.90099 -0.90096 -0.77611 -0.76265 -0.76262 -0.69737 -0.68723 -0.68721 -0.63091 -0.63088 -0.60653 -0.58116 -0.57281 -0.57280 -0.52969 -0.52356 -0.52353 -0.50930 -0.50351 -0.48977 -0.48976 -0.46691 -0.46687 -0.46633 -0.45931 -0.45162 -0.45159 -0.44054 -0.44048 -0.42643 -0.40959 -0.40954 -0.40779 -0.39734 -0.39733 -0.38614 -0.38581 -0.38579 -0.38561 -0.38485 -0.38483 -0.37276 -0.37274 -0.37252 -0.36815 -0.36812 -0.36788 -0.28839 -0.28830 -0.28145 -0.27544 -0.27538 -0.25919 -0.25522 -0.25519 -0.25288 -0.08592 -0.08589 -0.06053 -0.05358 -0.05356 0.00155 0.01772 0.01776 0.01777 0.02781 0.03655 0.03657 0.05503 0.07195 0.07199 0.07608 0.09488 0.09492 0.09794 0.10798 0.10803 0.13380 0.13502 0.13513 0.14017 0.14829 0.14835 0.17299 0.17644 0.17649 0.18623 0.20909 0.20918 0.21863 0.22089 0.22092 0.23233 0.23733 0.23751 0.25621 0.26130 0.26139 0.29443 0.29452 0.29463 0.30598 0.31548 0.31562 0.32281 0.32288 0.32394 0.33131 0.33274 0.33281 0.35162 0.35172 0.38450 0.38464 0.38608 0.39524 0.40522 0.40525 0.40865 0.42470 0.42839 0.42856 0.45169 0.46332 0.46342 0.47338 0.48579 0.48584 0.50215 0.50447 0.50470 0.51704 0.54495 0.59259 0.59265 0.63800 0.64453 0.64485 0.68469 0.68798 0.68830 0.72529 0.72574 0.75333 0.76813 0.76830 0.76887 0.78016 0.78034 0.78458 0.79442 0.79468 0.80465 0.82518 0.82530 0.87561 0.88024 0.88044 0.90133 0.90141 0.90994 0.92143 0.92819 0.93825 0.93826 0.94923 0.94939 0.95337 0.96550 0.96561 0.99673 1.00833 1.00836 1.01262 1.02434 1.02461 1.04150 1.06475 1.09513 1.09524 1.15141 1.16475 1.16497 1.24853 1.24893 1.27112 1.31414 1.31433 1.39037 1.46770 1.46809 1.66769 1.66799 1.66814 1.78517 1.78533 1.78638 1.90081 1.90298 1.90307 22.23088 22.27702 22.27707 22.31305 22.36057 22.36062 22.52258 22.53384 22.53387 22.61990 22.61998 22.62317 31.40705 31.47599 31.47614 41.50734 41.51718 41.51725 52.89144 52.89150 52.89192 52.94412 52.94420 52.94423 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 33 F F F F F F O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.163283 -0.157480 -0.163332 -0.157449 -0.163214 -0.157617 -0.242982 -0.243054 -0.243029 -0.212170 -0.212127 -0.212236 0.274284 0.274277 0.274033 -0.404454 -0.404189 -0.404356 -0.271178 -0.271372 -0.271242 0.341572 0.341612 0.341384 0.267328 0.270692 0.267318 0.270726 0.267480 0.270740 0.297683 0.297701 0.297931 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 23 24 F F F F F F O O O N N N C C C C C C C C C C C C -0.163283 -0.157480 -0.163332 -0.157449 -0.163214 -0.157617 -0.242982 -0.243054 -0.243029 -0.212170 -0.212127 -0.212236 0.274284 0.274277 0.274033 0.133566 0.133856 0.133863 0.026506 0.026329 0.026689 0.341572 0.341612 0.341384 0.00000 1.74930315e-03 -2.56016911e-03 -1.31480176e+00 1.79341531e+02 7.80873638e-04 1.79261253e+02 -4.28360418e-02 -4.24371965e-02 1.26452446e+02 -2.1879 0.0001 0.0005 0.0006 3.0068 6.2734 15.0975 16.3679 18.5917 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 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|A|A|A 14.9859 16.2433 18.5591 29.5306 34.3554 34.6935 58.6838 62.3575 63.0974 98.7961 99.2373 134.3568 160.8085 160.9633 180.2783 187.8712 237.4840 238.1571 301.9058 318.2338 319.2936 335.3249 335.9413 366.9481 420.8134 421.2490 463.9815 464.1220 475.8693 526.3550 531.4776 531.8040 536.3626 536.6801 554.5930 571.1604 571.4641 608.8333 683.4204 703.9797 704.3791 717.1634 745.1580 792.9237 793.3933 805.5279 850.6469 852.0244 863.5192 900.4821 900.6651 961.6502 968.3326 968.9261 1074.8698 1075.7054 1092.4894 1115.2029 1120.0166 1120.3183 1162.9615 1168.9505 1169.6682 1203.8108 1277.0792 1278.9456 1284.4820 1301.4467 1301.8693 1322.3494 1360.5404 1361.3202 1372.8865 1401.6500 1401.7842 1448.3963 1450.6562 1452.7366 1610.0359 1610.2119 1669.2716 1733.1742 1733.5858 1735.8144 3044.4370 3044.5608 3045.0941 3122.9056 3122.9826 3123.9405 3184.3692 3185.0147 3185.3932 13.0160 13.0591 13.5615 8.2474 9.5154 9.6198 9.3889 13.0057 12.9579 11.5305 11.5861 11.4138 10.3550 10.3804 8.2501 9.2984 7.1019 7.1263 7.7399 2.5440 2.5975 5.9010 5.6966 2.7411 12.7779 12.7675 9.5387 9.5500 8.8222 5.0756 6.2379 6.3916 7.0719 6.8975 7.0464 4.9056 4.9273 6.5967 6.8239 10.8390 10.8534 4.5916 6.2827 2.2895 2.2886 3.1300 1.9109 1.8783 1.7872 3.1796 3.1573 2.1525 2.8259 2.8269 2.8274 2.8378 3.2354 6.0005 6.2165 6.2745 3.5624 3.6533 3.6422 10.6253 1.7180 1.7099 1.6220 1.5346 1.5197 1.2953 1.6039 1.6045 1.3070 2.4665 2.4208 1.1028 1.1228 1.1206 10.8918 10.8821 9.8876 9.3773 9.3636 9.3953 1.0618 1.0619 1.0620 1.1026 1.1025 1.1024 1.0916 1.0916 1.0916 0.0017 0.0020 0.0028 0.0042 0.0066 0.0068 0.0191 0.0298 0.0304 0.0663 0.0672 0.1214 0.1578 0.1585 0.1580 0.1934 0.2360 0.2381 0.4156 0.1518 0.1560 0.3909 0.3788 0.2175 1.3332 1.3348 1.2099 1.2120 1.1771 0.8285 1.0381 1.0650 1.1987 1.1705 1.2769 0.9429 0.9481 1.4407 1.8778 3.1649 3.1727 1.3914 2.0554 0.8481 0.8488 1.1966 0.8147 0.8034 0.7852 1.5190 1.5090 1.1728 1.5612 1.5637 1.9247 1.9347 2.2752 4.3969 4.5946 4.6400 2.8387 2.9413 2.9359 9.0721 1.6508 1.6479 1.5767 1.5315 1.5176 1.3344 1.7492 1.7519 1.4514 2.8551 2.8026 1.3630 1.3921 1.3934 16.6349 16.6237 16.2328 16.5963 16.5800 16.6790 5.7987 5.7993 5.8022 6.3353 6.3355 6.3388 6.5220 6.5243 6.5259 0.0383 0.0277 0.2757 0.3746 1.0645 1.0841 0.1015 0.3057 0.3027 0.0171 0.0195 10.7200 0.6033 0.6027 7.5023 0.9182 1.2887 1.3225 0.2373 0.9979 1.0983 22.9670 22.5817 0.6114 17.0409 16.9563 35.0585 35.3349 13.1826 3.0888 0.7360 0.7509 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