Gaussian 09 GINC-KIMIK2034 CBGUSER 000092421 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.13609999999989 0 1 AuxInfo=1/0/N:18,17,7,8,12,13,6,11,14,15,10,9,16,2,3,1,5,4/E:(3,4)(5,6)(9,10)(14,15)/CRV:9.3,10.3,11.3,12.3,13.3,14.1,15.1,17.1/rA:34OO1O1OO1CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s9;;s11;s11;s2s10s12;s3s10s13;s4s5s11;s4;s17;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4243.inp" -scrdir="/scratch/" chk=000092421.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092421 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 11 11 12 12 12 13 13 13 17 17 17 18 18 18 9 29 14 15 16 17 16 7 8 9 19 8 20 21 22 23 10 14 15 12 13 16 24 14 25 26 15 27 28 18 30 31 32 33 34 1.389 0.9715 1.2298 1.2298 1.3635 1.4311 1.2236 1.4876 1.4878 1.4801 1.0855 1.5006 1.0835 1.0836 1.0831 1.0842 1.3399 1.4937 1.4938 1.5239 1.5239 1.4974 1.0989 1.5125 1.0968 1.0968 1.5127 1.0968 1.0966 1.5139 1.0956 1.0958 1.0936 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 9 16 7 7 8 8 9 6 6 8 8 20 6 6 7 7 22 1 1 6 9 9 14 12 12 12 13 13 16 11 11 11 14 14 25 11 11 11 15 15 27 2 2 10 3 3 10 4 4 5 4 4 4 18 18 30 17 17 17 32 32 33 1 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 17 9 19 9 19 19 20 21 20 21 21 22 23 22 23 23 6 10 10 14 15 15 13 16 24 16 24 24 14 25 26 25 26 26 15 27 28 27 28 28 10 12 12 10 13 13 5 11 11 18 30 31 30 31 31 32 33 34 33 34 34 108.2761 115.4454 117.9102 119.4618 117.9122 114.7491 115.1922 117.9007 119.4284 117.6276 117.5903 114.0903 121.793 117.7604 116.2457 117.4683 113.4746 118.0474 117.8712 124.0814 119.047 119.0524 121.9004 111.0464 109.6517 108.0521 109.1805 110.0071 108.8681 111.7292 111.8199 109.5476 107.6322 108.1381 107.8227 111.7554 109.5774 111.4726 107.9954 108.184 107.709 122.0502 120.7401 117.1589 122.0466 120.7392 117.1637 126.4083 109.5332 124.0585 109.0056 109.4629 109.4634 109.7519 109.7482 109.3944 110.9584 110.6032 110.6003 108.8414 108.8477 106.8762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 17 17 16 16 16 9 9 19 19 9 9 19 19 7 7 8 8 19 19 20 20 21 21 1 1 6 6 9 9 15 15 9 9 14 14 13 13 13 16 16 16 24 24 24 12 12 12 16 16 16 24 24 24 12 12 13 13 24 24 11 11 25 25 26 26 11 11 27 27 28 28 4 4 4 30 30 30 31 31 31 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 9 16 16 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 6 10 5 11 18 30 31 20 21 20 21 22 23 22 23 1 10 1 10 1 10 22 23 22 23 14 15 14 15 2 12 2 12 3 13 3 13 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 4 5 4 5 4 5 2 10 2 10 2 10 3 10 3 10 3 10 32 33 34 32 33 34 32 33 34 19.7064 -160.2609 -0.0086 179.9732 -179.9957 -59.9417 59.9545 144.6122 -1.3822 -3.867 -149.8615 4.107 -144.7508 144.8775 -3.9803 94.82 -85.2148 25.2197 -154.8152 -115.3818 64.5834 -139.0867 0.1033 3.4115 142.6015 -0.0294 179.8056 -179.9946 -0.1596 -4.3939 178.1832 175.776 -1.6469 4.4764 -178.0921 -175.6936 1.738 58.8156 -61.9018 178.6253 179.5601 58.8427 -60.6302 -61.9138 177.3687 57.8958 -58.7276 -178.395 62.4732 -179.7498 60.5828 -58.549 60.8409 -58.8266 -177.9584 149.2167 -30.8009 -88.9151 91.0672 31.1971 -148.8205 154.3103 -28.2311 -82.5614 94.8972 33.6749 -148.8665 -154.4734 28.0595 -33.8787 148.6542 82.4384 -95.0287 179.9967 -59.109 59.0964 60.1212 -178.9845 -60.7791 -60.1295 60.7648 178.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8587 LenP2D= 27763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.62D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00075 0.00164 0.00290 0.00535 0.00729 0.00779 0.01425 0.01558 0.02059 0.02143 0.02200 0.02339 0.02457 0.02697 0.03060 0.03153 0.03338 0.03389 0.03592 0.03878 0.04191 0.04289 0.04744 0.05124 0.05310 0.05486 0.05632 0.05663 0.05722 0.05844 0.06179 0.09197 0.09425 0.09732 0.09850 0.10441 0.10598 0.11058 0.11312 0.13570 0.14467 0.14802 0.15078 0.15992 0.16045 0.16105 0.16447 0.17419 0.18120 0.20843 0.21866 0.23457 0.24443 0.24851 0.24962 0.25202 0.25652 0.26004 0.27101 0.27695 0.28416 0.29111 0.30031 0.30859 0.31025 0.31262 0.32101 0.32263 0.32910 0.33470 0.33897 0.34016 0.34029 0.34068 0.34145 0.34160 0.34185 0.34264 0.34391 0.34456 0.35450 0.35526 0.35574 0.35622 0.35666 0.38071 0.39945 0.46068 0.52289 0.53326 0.64282 0.73239 0.85028 0.91035 0.93062 RFO step: Lambda=-1.85730560D-08. 1 2 3 0.00168322 0.00000184 0.00000000 0.00000085 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.60407 1.88113 2.39347 2.41037 2.63492 2.83448 2.37057 2.93198 2.91400 2.81559 2.06182 2.89113 2.06400 2.06725 2.07614 2.06524 2.65992 2.82952 2.81583 2.91970 2.91694 2.87615 2.08716 2.90443 2.09611 2.08670 2.89185 2.08564 2.09646 2.88124 2.08806 2.08794 2.08867 2.08500 2.08504 1.91118 2.02570 2.08957 1.97178 2.14620 2.04549 1.98373 2.03067 2.04987 2.08729 2.05030 2.00627 2.13381 2.02624 2.04089 2.07586 1.96766 2.02573 2.07361 2.18383 2.10893 2.08961 2.08464 1.88574 1.91480 1.92156 1.92309 1.92557 1.89324 1.99428 1.90019 1.95778 1.88097 1.86353 1.86109 1.97301 1.96066 1.89773 1.86609 1.89915 1.86329 2.15923 2.05483 2.06875 2.16210 2.05623 2.06483 2.15172 1.94669 2.18473 1.86325 1.88650 1.88793 1.96765 1.96797 1.88740 1.91562 1.93667 1.93677 1.89086 1.89091 1.89177 0.15869 -2.97740 0.00804 -3.12497 3.12976 -1.03228 1.00744 2.38311 -0.09480 -0.02667 -2.50457 0.04401 -2.48487 2.67222 0.14334 1.33742 -1.81007 0.10381 -3.04368 -2.54065 0.59505 -2.46378 -0.00416 0.10816 2.56778 -0.02554 3.11966 3.12210 -0.01589 -0.21954 2.95210 2.91846 -0.19308 0.11146 -3.03717 -3.02658 0.10797 0.93860 -1.16495 3.06271 3.03553 0.93198 -1.12355 -1.16533 3.01430 0.95877 -1.02161 -3.13541 1.08938 -3.11333 1.05605 -1.00234 1.07982 -1.03399 -3.09238 1.99963 -1.13318 -2.20951 0.94087 -0.09999 3.05038 2.81844 -0.35140 -1.35053 1.76283 0.64331 -2.52653 -2.63155 0.51666 -0.46503 2.68318 1.54145 -1.59353 3.13931 -1.05454 1.04985 1.07041 -3.12344 -1.01905 -1.07305 1.01629 3.12068 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00016 0.00001 -0.00013 0.00013 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00001 -0.00001 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-0.00033 -0.00043 -0.00038 -0.00038 -0.00050 -0.00045 -0.00045 -0.00261 -0.00237 -0.00256 -0.00231 -0.00245 -0.00220 0.00007 0.00001 0.00006 0.00000 0.00004 -0.00002 0.00083 0.00071 0.00078 0.00066 0.00089 0.00076 0.00006 0.00006 0.00002 -0.00005 -0.00006 -0.00010 0.00002 0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00002 0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00011 0.00008 -0.00002 -0.00007 0.00009 0.00011 -0.00006 0.00001 -0.00001 -0.00003 0.00023 -0.00023 0.00015 -0.00021 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00003 0.00001 0.00004 -0.00007 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 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0.00014 -0.00003 0.00006 0.00000 -0.00046 -0.00044 -0.00042 -0.00047 -0.00045 -0.00043 -0.00061 -0.00059 -0.00057 -0.00364 -0.00333 -0.00363 -0.00332 -0.00343 -0.00311 -0.00004 -0.00001 -0.00005 -0.00002 -0.00006 -0.00004 0.00104 0.00102 0.00100 0.00098 0.00115 0.00113 -0.00021 -0.00019 -0.00023 -0.00038 -0.00036 -0.00039 -0.00026 -0.00024 -0.00027 2.60399 1.88112 2.39351 2.41039 2.63498 2.83428 2.37055 2.93186 2.91415 2.81560 2.06181 2.89112 2.06400 2.06725 2.07612 2.06523 2.65998 2.82946 2.81586 2.91976 2.91693 2.87608 2.08717 2.90446 2.09612 2.08669 2.89180 2.08561 2.09643 2.88128 2.08805 2.08795 2.08866 2.08500 2.08504 1.91123 2.02576 2.08960 1.97193 2.14614 2.04547 1.98370 2.03072 2.04987 2.08722 2.05029 2.00626 2.13390 2.02603 2.04099 2.07571 1.96780 2.02573 2.07363 2.18381 2.10888 2.08965 2.08466 1.88569 1.91475 1.92142 1.92325 1.92567 1.89322 1.99426 1.90024 1.95780 1.88088 1.86355 1.86110 1.97284 1.96068 1.89763 1.86616 1.89932 1.86331 2.15929 2.05472 2.06881 2.16211 2.05624 2.06482 2.15170 1.94659 2.18486 1.86326 1.88663 1.88795 1.96764 1.96784 1.88739 1.91563 1.93666 1.93671 1.89088 1.89095 1.89177 0.15865 -2.97761 0.00802 -3.12468 3.13194 -1.03003 1.00976 2.38327 -0.09470 -0.02668 -2.50465 0.04402 -2.48494 2.67198 0.14303 1.33731 -1.80999 0.10372 -3.04358 -2.54050 0.59538 -2.46361 -0.00380 0.10816 2.56797 -0.02548 3.11967 3.12196 -0.01606 -0.21898 2.95263 2.91906 -0.19251 0.11039 -3.03822 -3.02769 0.10689 0.93857 -1.16489 3.06271 3.03564 0.93218 -1.12341 -1.16536 3.01436 0.95877 -1.02207 -3.13585 1.08896 -3.11380 1.05561 -1.00276 1.07921 -1.03458 -3.09295 1.99600 -1.13650 -2.21314 0.93754 -0.10342 3.04727 2.81840 -0.35140 -1.35058 1.76280 0.64324 -2.52656 -2.63051 0.51767 -0.46402 2.68416 1.54260 -1.59240 3.13909 -1.05474 1.04963 1.07003 -3.12380 -1.01944 -1.07331 1.01605 3.12041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.009020 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.254914e-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 R34 R35 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 11 11 12 12 12 13 13 13 17 17 17 18 18 18 9 29 14 15 16 17 16 7 8 9 19 8 20 21 22 23 10 14 15 12 13 16 24 14 25 26 15 27 28 18 30 31 32 33 34 1.378 0.9955 1.2666 1.2755 1.3943 1.4999 1.2545 1.5515 1.542 1.4899 1.0911 1.5299 1.0922 1.0939 1.0986 1.0929 1.4076 1.4973 1.4901 1.545 1.5436 1.522 1.1045 1.537 1.1092 1.1042 1.5303 1.1037 1.1094 1.5247 1.105 1.1049 1.1053 1.1033 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 9 16 7 7 8 8 9 6 6 8 8 20 6 6 7 7 22 1 1 6 9 9 14 12 12 12 13 13 16 11 11 11 14 14 25 11 11 11 15 15 27 2 2 10 3 3 10 4 4 5 4 4 4 18 18 30 17 17 17 32 32 33 1 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 17 9 19 9 19 19 20 21 20 21 21 22 23 22 23 23 6 10 10 14 15 15 13 16 24 16 24 24 14 25 26 25 26 26 15 27 28 27 28 28 10 12 12 10 13 13 5 11 11 18 30 31 30 31 31 32 33 34 33 34 34 109.5027 116.0643 119.7237 112.9745 122.9679 117.1977 113.6594 116.3487 117.4486 119.5929 117.4736 114.9506 122.2584 116.0951 116.9344 118.9382 112.7386 116.0655 118.8091 125.1245 120.833 119.7256 119.4411 108.0449 109.7099 110.0973 110.1847 110.3269 108.4745 114.2639 108.873 112.1726 107.7716 106.7723 106.6326 113.0454 112.3373 108.7317 106.919 108.813 106.7587 123.7148 117.733 118.5309 123.8792 117.8135 118.3061 123.2846 111.5373 125.176 106.7562 108.0887 108.1702 112.7378 112.7566 108.1402 109.7567 110.9631 110.9685 108.3385 108.3412 108.3903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 29 29 17 17 16 16 16 9 9 19 19 9 9 19 19 7 7 8 8 19 19 20 20 21 21 1 1 6 6 9 9 15 15 9 9 14 14 13 13 13 16 16 16 24 24 24 12 12 12 16 16 16 24 24 24 12 12 13 13 24 24 11 11 25 25 26 26 11 11 27 27 28 28 4 4 4 30 30 30 31 31 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 9 9 16 16 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 6 10 5 11 18 30 31 20 21 20 21 22 23 22 23 1 10 1 10 1 10 22 23 22 23 14 15 14 15 2 12 2 12 3 13 3 13 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 4 5 4 5 4 5 2 10 2 10 2 10 3 10 3 10 3 10 32 33 34 32 33 34 32 33 9.0922 -170.5925 0.4607 -179.0473 179.3222 -59.1451 57.722 136.542 -5.4316 -1.5278 -143.5014 2.5216 -142.3727 153.107 8.2126 76.6283 -103.7095 5.9479 -174.3899 -145.5683 34.0939 -141.1644 -0.2382 6.1969 147.123 -1.4632 178.7431 178.8831 -0.9106 -12.5788 169.1429 167.2155 -11.0629 6.3864 -174.0172 -173.4102 6.1862 53.7779 -66.7469 175.4802 173.9232 53.3983 -64.3745 -66.7686 172.7066 54.9337 -58.534 -179.6459 62.4171 -178.3807 60.5074 -57.4296 61.8689 -59.2431 -177.1801 114.5706 -64.9262 -126.5955 53.9076 -5.729 174.7742 161.4845 -20.1335 -77.3796 101.0025 36.8587 -144.7592 -150.7767 29.6022 -26.6442 153.7346 88.3184 -91.3027 179.869 -60.4209 60.1522 61.3298 -178.9602 -58.387 -61.4811 58.2289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13609999999989 AuxInfo=1/0/N:18,17,7,8,12,13,6,11,14,15,10,9,16,2,3,1,5,4/E:(3,4)(5,6)(9,10)(14,15)/CRV:9.3,10.3,11.3,12.3,13.3,14.1,15.1,17.1/rA:34OO1O1OO1CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s9;;s11;s11;s2s10s12;s3s10s13;s4s5s11;s4;s17;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417048 0.000000 4.187873 4.762087 0.000000 7.180791 5.804889 5.243079 0.000000 6.957626 5.152020 5.593139 2.310222 0.000000 2.460347 4.279997 2.577738 7.128146 7.305502 0.000000 3.392324 5.128847 2.926842 7.921873 7.855649 1.487599 0.000000 2.884791 5.111779 3.913936 8.594765 8.640929 1.487778 1.500563 0.000000 1.389020 2.801120 2.801303 6.341680 6.289718 1.480070 2.542593 2.542773 0.000000 2.337718 2.386035 2.386047 5.085722 4.955460 2.491714 3.359329 3.764341 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13237 0.85929 0.96196 0.89077 1.11906 1.14663 1.18080 0.29331 0.34178 0.40598 1.13249 0.85915 0.97701 0.85021 1.29129 1.13788 0.96132 0.35842 0.25524 0.33425 1.13245 0.85919 0.97079 0.86096 1.27646 1.12774 0.99864 0.35974 0.25102 0.35810 1.13232 0.85929 0.95038 0.87690 1.03526 1.21254 1.20685 0.16684 0.39741 0.39001 1.13248 0.85919 0.97480 0.84186 1.28527 1.05744 1.05725 0.39802 0.33261 0.27023 1.17410 0.81414 0.73436 0.51219 0.86251 0.92380 0.92479 0.02073 0.12667 0.15094 1.17418 0.81431 0.74019 0.57138 0.88215 0.95494 0.86391 0.13322 0.22678 0.09807 1.17412 0.81434 0.72636 0.60650 0.86763 0.94523 0.91260 0.10188 0.26865 0.18705 1.17452 0.81363 0.78295 0.36683 0.93909 0.81495 0.75507 -0.00819 0.02097 0.15932 1.17420 0.81381 0.73873 0.45897 0.90810 0.90392 0.85915 -0.06833 -0.04034 0.25458 1.17420 0.81402 0.72411 0.58540 0.86683 0.88047 0.92937 0.06195 0.00782 0.14460 1.17420 0.81408 0.72443 0.64473 0.87805 0.89482 0.93941 0.11358 0.11961 0.25176 1.17421 0.81404 0.72721 0.64491 0.87632 0.91221 0.92220 0.11242 0.16476 0.21127 1.17455 0.81371 0.78789 0.33177 0.91400 0.88003 0.70083 0.09705 0.08506 0.15699 1.17456 0.81366 0.78942 0.34149 0.91236 0.87606 0.70118 0.06613 0.09138 0.15842 1.17453 0.81375 0.80332 0.22472 0.91681 0.76172 0.80242 0.07149 0.12826 0.11053 1.17431 0.81424 0.74870 0.57463 0.69889 0.97070 0.95546 0.02025 0.14983 0.12308 1.17418 0.81434 0.72668 0.67272 0.92129 0.91347 0.90359 0.19455 0.18889 0.17307 0.51293 0.18771 0.51630 0.21285 0.51570 0.23708 0.51771 0.24156 0.51686 0.22465 0.51472 0.21365 0.50802 0.21681 0.51157 0.23512 0.51108 0.22758 0.51010 0.22062 0.49127 0.14148 0.51808 0.25768 0.51776 0.25589 0.51171 0.27113 0.51253 0.25805 0.51262 0.25833 -0.6234 3.0149 -2.0096 3.6765 -75.4786 -121.1867 -103.4853 0.5291 -0.9006 0.6321 24.5716 -21.1365 -3.4351 0.5291 -0.9006 0.6321 -21.0437 14.5688 0.0902 14.2020 32.3689 -51.0836 -26.9156 -1.9420 -2.3762 13.3593 -5544.0215 -1268.8353 -380.2254 121.0514 49.4190 -74.8877 -11.4476 19.2457 17.1873 -1268.5550 -1158.1668 -251.6631 45.3231 9.6862 14.0775 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 0 236.13609999999989 AuxInfo=1/0/N:18,17,7,8,12,13,6,11,14,15,10,9,16,2,3,1,5,4/E:(3,4)(5,6)(9,10)(14,15)/CRV:9.3,10.3,11.3,12.3,13.3,14.1,15.1,17.1/rA:34OO1O1OO1CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s9;;s11;s11;s2s10s12;s3s10s13;s4s5s11;s4;s17;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626050 0.000000 4.281616 4.850770 0.000000 7.293627 5.710741 5.734005 0.000000 7.246171 5.439578 5.400968 2.331884 0.000000 2.433762 4.421793 2.729536 7.496432 7.400881 0.000000 3.283744 5.291723 3.464787 8.701497 8.279025 1.551537 0.000000 2.938034 5.401265 4.176457 8.975260 8.917198 1.542020 1.529922 0.000000 1.378016 2.936314 2.906401 6.579915 6.461694 1.489947 2.630510 2.664256 0.000000 2.397829 2.439563 2.442582 5.287624 5.054424 2.571859 3.646281 3.976987 1.407567 0.000000 5.084558 3.722928 3.679461 2.412212 2.467778 5.256857 6.378162 6.751391 4.282616 2.927479 0.000000 4.359852 2.403791 4.247176 3.448821 3.090675 5.174965 6.195338 6.551043 3.899881 2.608175 1.545038 0.000000 4.988133 4.209638 2.406297 3.550821 3.018838 4.530126 5.448591 6.070478 3.882599 2.593191 1.543578 2.499455 0.000000 2.840314 1.266571 3.767159 4.784845 4.508566 3.932633 4.930150 5.184454 2.526587 1.497320 2.588642 1.536958 2.955468 0.000000 3.762346 3.749849 1.275513 4.818271 4.472721 3.004673 3.956017 4.543752 2.506293 1.490071 2.563945 2.975265 1.530300 2.579843 0.000000 6.559358 4.903249 4.881701 1.394339 1.254453 6.735086 7.791824 8.245978 5.785994 4.407543 1.521991 2.507936 2.514027 3.904460 3.893881 0.000000 8.747855 7.006157 7.051156 1.499943 2.758070 8.956620 10.115839 10.449696 8.044102 6.721600 3.802301 4.709057 4.805870 6.146270 6.188090 2.455988 0.000000 9.507117 7.892603 7.973844 2.427580 4.246743 9.737068 11.014357 11.177995 8.862691 7.634742 4.824814 5.753302 5.904754 7.088104 7.161050 3.724353 1.524684 0.000000 3.315006 4.997636 2.150414 7.137193 7.180136 1.091069 2.217926 2.259696 2.171430 2.813052 5.045197 5.286967 4.197660 4.276102 2.741720 6.465577 8.575394 9.297182 0.000000 4.319177 6.179563 3.453921 9.043994 8.555610 2.259307 1.092219 2.276842 3.488773 4.297387 6.786428 6.795622 5.667248 5.671842 4.245668 8.124991 10.414292 11.330207 2.462444 0.000000 3.213800 5.006030 3.974806 8.923093 8.283020 2.273482 1.093942 2.254243 2.815158 3.748664 6.531129 6.123929 5.655039 4.815795 4.244547 7.908312 10.307971 11.297448 3.110946 1.843283 0.000000 2.697532 5.290100 5.038903 9.456924 9.402805 2.322350 2.251763 1.098648 2.957048 4.358139 7.217802 6.804038 6.701342 5.334328 5.203472 8.729080 10.940631 11.657976 3.211659 3.146405 2.534465 0.000000 3.877261 6.343766 4.601607 9.492211 9.587557 2.248277 2.270046 1.092877 3.535259 4.773466 7.378607 7.345410 6.657952 6.049602 5.151577 8.858122 10.964627 11.604038 2.525316 2.598116 3.160224 1.824721 0.000000 5.026635 3.967901 3.838823 2.399697 3.319695 5.176726 6.478323 6.617887 4.270607 3.094892 1.104479 2.186264 2.187911 2.902850 2.839459 2.145156 3.898916 4.598396 4.874328 6.912508 6.770262 7.086006 7.138007 0.000000 4.924977 2.816186 4.618494 3.861209 2.783451 5.705460 6.508872 7.071191 4.464672 3.176205 2.173987 1.109216 2.777259 2.152511 3.406684 2.683992 4.900910 6.132040 5.874305 7.059797 6.292515 7.316553 7.930171 3.090447 0.000000 4.771853 2.540856 5.237909 3.418854 3.473217 5.925151 7.024630 7.216072 4.566993 3.424764 2.212288 1.104232 3.484983 2.135664 3.969142 2.820871 4.578231 5.464108 6.080358 7.703479 6.941034 7.358508 8.003926 2.526738 1.775067 0.000000 5.794498 5.251127 2.498852 3.580189 3.308455 4.970544 5.887123 6.495143 4.589894 3.444430 2.212615 3.487280 1.103674 3.985950 2.131421 2.799651 4.720519 5.722712 4.408522 5.936382 6.241708 7.246094 6.932830 2.557432 3.789522 4.375345 0.000000 5.441349 4.441376 2.910721 3.992801 2.739655 5.051440 5.717173 6.555528 4.386395 3.101381 2.171002 2.736713 1.109397 3.290442 2.160449 2.721990 5.044734 6.325532 4.837717 5.888992 5.753984 7.155532 7.225020 3.092668 2.549734 3.773835 1.776219 0.000000 0.995450 3.584508 4.752213 8.146118 8.180447 2.405199 3.088341 2.359201 1.950838 3.223466 5.963809 5.329146 5.785894 3.821986 4.452211 7.461316 9.619360 10.318860 3.353477 4.147449 3.118488 1.868267 3.236574 5.821775 5.912771 5.725112 6.505482 6.276695 0.000000 9.195273 7.563081 7.002420 2.121307 2.703945 9.158880 10.228571 10.682757 8.362587 7.017335 4.122044 5.182852 4.804991 6.601368 6.273280 2.711626 1.104955 2.201798 8.705021 10.418477 10.438180 11.256638 11.170125 4.347637 5.251005 5.255738 4.543441 4.923513 10.059954 0.000000 8.923297 6.923906 7.557480 2.122315 2.691356 9.359697 10.465700 10.843342 8.326010 6.975709 4.107053 4.686841 5.204044 6.198293 6.588383 2.702601 1.104890 2.201980 9.090957 10.825672 10.547979 11.258258 11.444627 4.377011 4.706015 4.429454 5.309049 5.278768 9.841561 1.789389 0.000000 10.570466 8.868949 8.956313 3.400768 4.890553 10.801938 12.051374 12.255968 9.924856 8.670650 5.812354 6.699564 6.842625 8.088175 8.161348 4.586971 2.164621 1.105278 10.353963 12.343455 12.315176 12.742366 12.685852 5.667261 6.974497 6.390066 6.626303 7.167168 11.396992 2.551625 2.552830 0.000000 9.242033 7.572977 8.211500 2.682287 4.665665 9.704911 11.043025 11.089262 8.741347 7.575690 4.910442 5.631928 6.177853 6.902822 7.308926 4.000323 2.178462 1.103332 9.342803 11.454141 11.305525 11.480829 11.534970 4.566064 6.109429 5.152379 6.141679 6.669287 10.041018 3.115397 2.549846 1.790630 0.000000 9.502773 8.159778 7.701718 2.680130 4.672444 9.509150 10.816446 10.929990 8.774055 7.612043 4.921288 6.049456 5.843989 7.265151 7.024272 4.005303 2.178548 1.103355 8.965421 11.068010 11.201168 11.476952 11.260281 4.535789 6.537322 5.876483 5.491664 6.390485 10.252950 2.550659 3.115549 1.790679 1.789655 0.000000 0.9631509 0.1736817 0.1618936 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8449 LenP2D= 27139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -879.494062601402 -879.562288559773 -0.068225958370 -879.480800234687 0.081488325086 -877.860499928966 1.620300305721 -877.860547323400 -0.000047394434 -877.865083670166 -0.004536346765 -877.845570149177 0.019513520989 -868.968007448925 8.877562700252 -877.561638880846 -8.593631431921 -879.845718370113 -2.284079489267 -879.857027679597 -0.011309309484 -879.917595235449 -0.060567555852 -879.932902623542 -0.015307388093 -879.934800313224 -0.001897689682 -879.935160013747 -0.000359700523 -879.935173025546 -0.000013011799 -879.935174384644 -0.000001359097 -879.935174825956 -0.000000441313 -879.935175148700 -0.000000322743 -879.935175254893 -0.000000106194 -879.935175268561 -0.000000013668 -879.935175268867 -0.000000000306 -879.935175268912 -0.000000000045 -879.935175268891 0.000000000021 -879.935175269 24 8.772919898377e+02 -4.722246171444e+03 1.633181003977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45261915e-01 1.18617110e+00 -7.90632913e-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 31 32 33 34 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007227178 0.006105835 0.004695515 -0.012096105 -0.048201157 -0.007137982 -0.017548351 0.052623620 0.001874738 -0.007811839 0.008686055 -0.014018561 0.024513206 -0.018073313 0.032984455 0.015120559 -0.014648469 -0.024251346 -0.006359823 0.020377261 0.023012485 -0.038886000 -0.005733797 -0.005907294 -0.035192426 -0.005353592 -0.017057204 0.048172853 -0.002011171 0.013474024 -0.002944767 -0.009064197 0.000781954 -0.000529971 -0.000004978 -0.005843478 0.001648026 0.006647171 -0.006724411 0.016011955 0.034328189 0.009703223 0.012398056 -0.045920199 0.001674138 -0.029739445 0.005962436 -0.020666374 0.032224417 0.005719465 0.001704766 -0.005745730 0.003305458 -0.006052785 0.007293850 0.007040541 0.002881556 0.002759915 0.005819173 0.001803708 0.003497441 -0.004010397 0.004577626 -0.003875143 -0.007944294 0.000004693 -0.003602087 0.003047697 -0.003932046 0.000602565 0.004658562 -0.003960297 0.003970891 -0.000395604 0.006273142 0.000409748 -0.006410247 0.000774774 0.000316702 0.006346938 0.001246406 0.001821584 -0.002167926 0.007261057 -0.022554988 0.003906652 -0.007856694 0.001117918 -0.001500963 0.007925145 0.001643383 -0.006777898 0.003935906 0.006170436 -0.000101756 0.001643291 0.000815804 -0.002797760 -0.005816374 -0.000849812 0.006542666 0.000992246 0.052623620 0.015223274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.964640100984 -879.964656243674 -0.000016142691 -879.964655993966 0.000000249708 -879.964656339601 -0.000000345634 -879.964656374240 -0.000000034639 -879.964656380621 -0.000000006381 -879.964656380860 -0.000000000239 -879.964656380918 -0.000000000058 -879.964656380906 0.000000000012 -879.964656381 9 8.758770894100e+02 -4.651699962551e+03 1.598765700263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829054 -18.809104 -18.762406 -18.748629 -18.740940 -10.028733 -10.016607 -9.992661 -9.986250 -9.959427 -9.942317 -9.939266 -9.932972 -9.929942 -9.926385 -9.910177 -9.908584 -9.898828 -1.016839 -1.008861 -0.944213 -0.937302 -0.931354 -0.815026 -0.767823 -0.731471 -0.705864 -0.659063 -0.643985 -0.603363 -0.577248 -0.569954 -0.559237 -0.518353 -0.506813 -0.495719 -0.490260 -0.464876 -0.448025 -0.440527 -0.427193 -0.417253 -0.405789 -0.392036 -0.387989 -0.386537 -0.373128 -0.366880 -0.365505 -0.358266 -0.355127 -0.349254 -0.346162 -0.342086 -0.324676 -0.322789 -0.309959 -0.304549 -0.300524 -0.296813 -0.296180 -0.289618 -0.259921 -0.231414 -0.224197 -0.202500 -0.186284 -0.104234 -0.066787 -0.044864 0.010268 0.032888 0.048317 0.055295 0.078802 0.081988 0.090099 0.098696 0.101240 0.109106 0.114305 0.117647 0.120198 0.132832 0.140790 0.153801 0.157601 0.158807 0.164582 0.175554 0.182578 0.183558 0.187394 0.192385 0.195822 0.202298 0.207433 0.218923 0.230063 0.235995 0.243650 0.249480 0.252978 0.261189 0.265666 0.267192 0.270636 0.273193 0.280301 0.283063 0.294925 0.296382 0.301848 0.309378 0.326505 0.330095 0.340148 0.351739 0.363214 0.372484 0.374037 0.377883 0.389297 0.393724 0.410067 0.417811 0.430242 0.437830 0.450974 0.459551 0.460246 0.471559 0.475236 0.493441 0.502801 0.504863 0.509831 0.515904 0.528214 0.541918 0.552488 0.566367 0.585257 0.637552 0.665221 0.698178 0.722079 0.731093 0.742372 0.754462 0.771733 0.783559 0.802516 0.817012 0.828799 0.842673 0.853525 0.865422 0.865735 0.888539 0.896134 0.899076 0.917634 0.930923 0.958161 0.980239 0.989064 0.993072 1.010782 1.033552 1.050399 1.060311 1.062332 1.075634 1.081014 1.086398 1.109404 1.125944 1.136604 1.156274 1.170058 1.214419 1.222578 1.243449 1.265925 1.293303 1.331194 1.434957 1.484038 1.672645 1.685850 1.711352 1.732420 1.750119 22.307442 22.469392 22.486280 22.492968 22.550731 22.563201 22.592989 22.608176 22.617464 22.618325 22.666281 22.677603 22.727757 41.480572 41.503313 41.547489 41.558792 41.580864 29.115402 29.115646 29.117029 29.116870 29.116715 15.955847 15.956544 15.956127 15.956143 15.959714 15.955382 15.957293 15.957402 15.956430 15.952969 15.954798 15.954891 15.956569 2.568860 2.484916 2.583308 2.628947 2.812847 1.513090 1.520844 1.694831 1.533740 1.580560 1.675859 1.592729 1.604107 1.386610 1.611773 1.606176 1.757065 1.454690 1.274735 1.174558 1.320038 1.179940 1.541285 1.265682 2.101935 1.429780 1.601051 1.163656 1.736564 1.748241 1.692686 1.270349 1.209091 1.921391 1.531233 1.771458 1.310408 1.909171 1.595613 1.927647 1.683443 1.481412 1.567705 1.549627 2.259471 2.413900 1.860855 2.379126 2.443770 1.962572 2.136847 2.336335 1.565996 1.816025 2.039069 1.533414 1.306047 1.148216 1.314923 1.319624 1.207923 1.287199 1.327523 1.318240 1.053615 1.671835 1.559717 1.461261 1.221508 1.147209 1.626112 1.610160 1.387435 1.350352 1.784840 1.461488 1.630940 1.635001 1.642361 1.475281 1.476045 1.357332 1.577416 1.590441 1.467099 1.192127 1.365537 1.227405 1.833170 1.404769 1.586915 1.548861 1.542589 1.684483 2.107239 1.672916 1.477081 2.097338 2.085970 1.881514 1.980638 1.883825 2.133821 2.026068 1.992984 2.270327 2.378029 2.350367 2.532293 2.305035 2.069027 2.720835 2.049048 2.323449 2.068671 2.301280 2.281860 2.252747 1.972429 2.045380 2.380179 2.148242 2.912646 1.963203 1.899738 2.167617 2.153252 2.429168 2.380123 2.708366 2.553237 2.436498 2.522362 2.595935 2.433701 2.625085 2.550630 2.629057 2.809009 2.998965 2.703380 2.745823 2.954433 2.844708 3.049323 3.004410 2.864825 2.945229 2.912405 2.805218 2.930782 2.821579 2.695048 2.661719 2.679665 2.726354 2.608701 2.639542 2.869100 2.871000 2.776285 2.830640 2.918162 3.034319 2.869776 2.766997 2.806494 2.761056 2.775797 2.845647 3.033611 5.105482 5.068311 5.076131 5.374826 5.230296 57.417680 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0.68862 0.09399 0.06479 0.16668 1.17464 0.81370 0.78637 0.38437 0.90050 0.84481 0.70897 0.05737 0.07927 0.16558 1.17466 0.81379 0.80466 0.27180 0.89721 0.71999 0.81274 0.05054 0.17033 0.06845 1.17444 0.81422 0.75088 0.60072 0.66202 0.97687 0.93484 0.02866 0.18929 0.09056 1.17421 0.81437 0.72610 0.68263 0.91176 0.93265 0.87704 0.18854 0.22467 0.13988 0.50338 0.18469 0.51148 0.21483 0.51111 0.24129 0.51422 0.27341 0.51134 0.22513 0.51199 0.22322 0.50408 0.23259 0.50815 0.23101 0.50830 0.23581 0.50281 0.23232 0.47891 0.15832 0.51289 0.25734 0.51281 0.25689 0.50707 0.28010 0.50862 0.26022 0.50865 0.26076 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 34 O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.322165 -0.192759 -0.252626 -0.258981 -0.242937 -0.299959 -0.456255 -0.529461 0.211455 0.036529 -0.186042 -0.544862 -0.548357 0.064273 0.084431 0.215828 -0.222504 -0.671862 0.311931 0.273691 0.247604 0.212366 0.263525 0.264792 0.263331 0.260834 0.255889 0.264879 0.362766 0.229771 0.230291 0.212832 0.231163 0.230591 0.00000 -6.55953894e-01 8.84193353e-01 -9.88373118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6673 2.2474 -2.5122 3.7605 -66.1849 -119.2480 -108.3636 -1.4943 -2.1094 -3.4851 31.7473 -21.3159 -10.4314 -1.4943 -2.1094 -3.4851 -39.4526 -8.6797 -17.5813 15.7787 9.7719 -63.5364 -31.8733 -15.2802 -5.4854 7.1814 -5874.8713 -1070.1828 -558.7465 74.6271 52.0771 -47.2435 -92.8578 42.4588 -54.4747 -1304.8313 -1307.1920 -248.8430 -0.8264 37.3248 12.9532 0 -879.9646564 7.009E-9 1.465E-5 23.6033087,-15.8478166,-7.7554921,-1.1109553,-1.5683231,-2.5910914 C01 [X(C13H16O5)] -0.6559539 0.8841934 -0.9883731 @ 0.000005267 0.000015780 0.000010782 0.000001663 -0.000019912 0.000000891 0.000003377 0.000017615 -0.000004285 0.000048590 -0.000006502 -0.000018987 0.000001953 0.000008180 -0.000010462 0.000019304 0.000037753 0.000013162 0.000007729 0.000006000 -0.000014974 -0.000039098 -0.000057024 -0.000007697 -0.000025156 -0.000027139 -0.000010654 0.000024794 -0.000001200 0.000015881 0.000014816 -0.000009036 -0.000008796 0.000000361 0.000003692 0.000000611 -0.000011281 0.000020701 0.000015580 -0.000004689 0.000030419 0.000008501 0.000007588 -0.000015789 -0.000014303 -0.000028323 0.000003706 0.000032705 -0.000047315 0.000015266 -0.000007981 0.000005453 -0.000004706 -0.000003786 0.000002324 -0.000010500 -0.000010771 -0.000006315 -0.000000294 -0.000000429 0.000001680 -0.000000935 0.000003629 -0.000003341 0.000005251 -0.000003094 0.000015482 0.000009221 0.000009511 -0.000000180 -0.000000762 -0.000000637 0.000000186 0.000001672 0.000004938 0.000000486 -0.000001885 0.000006947 -0.000000558 -0.000001962 -0.000001055 0.000003086 -0.000002688 -0.000004177 -0.000004374 -0.000006640 0.000007017 0.000006078 -0.000002005 0.000000202 0.000004676 -0.000001018 -0.000002064 -0.000002123 0.000001013 -0.000001146 0.000000723 -0.000004071 0.000000504 -0.000002865 -0.000002198 -0.000005564 236.13609999999989 AuxInfo=1/0/N:18,17,7,8,12,13,6,11,14,15,10,9,16,2,3,1,5,4/E:(3,4)(5,6)(9,10)(14,15)/CRV:9.3,10.3,11.3,12.3,13.3,14.1,15.1,17.1/rA:34OO1O1OO1CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s9;;s11;s11;s2s10s12;s3s10s13;s4s5s11;s4;s17;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000092421 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:18,17,7,8,12,13,6,11,14,15,10,9,16,2,3,1,5,4/E:(3,4)(5,6)(9,10)(14,15)/CRV:9.3,10.3,11.3,12.3,13.3,14.1,15.1,17.1/rA:34OO1O1OO1CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s9;;s11;s11;s2s10s12;s3s10s13;s4s5s11;s4;s17;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5554.inp" -scrdir="/scratch/" chk=000092421-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 000092421 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000134 0.000046 0.097960 0.029574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155702e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.0925310436 212 496 212 67 67 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 34 34 34 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 0 236.13609999999989 AuxInfo=1/0/N:18,17,7,8,12,13,6,11,14,15,10,9,16,2,3,1,5,4/E:(3,4)(5,6)(9,10)(14,15)/CRV:9.3,10.3,11.3,12.3,13.3,14.1,15.1,17.1/rA:34OO1O1OO1CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s9;;s11;s11;s2s10s12;s3s10s13;s4s5s11;s4;s17;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626050 0.000000 4.281616 4.850770 0.000000 7.293627 5.710741 5.734004 0.000000 7.246171 5.439578 5.400967 2.331884 0.000000 2.433762 4.421793 2.729535 7.496432 7.400881 0.000000 3.283744 5.291724 3.464787 8.701496 8.279025 1.551537 0.000000 2.938034 5.401266 4.176457 8.975259 8.917198 1.542021 1.529922 0.000000 1.378017 2.936315 2.906400 6.579915 6.461693 1.489947 2.630510 2.664256 0.000000 2.397830 2.439564 2.442581 5.287623 5.054424 2.571858 3.646281 3.976987 1.407567 0.000000 5.084558 3.722927 3.679461 2.412213 2.467778 5.256856 6.378162 6.751391 4.282615 2.927479 0.000000 4.359853 2.403791 4.247176 3.448821 3.090675 5.174965 6.195337 6.551043 3.899881 2.608175 1.545038 0.000000 4.988133 4.209638 2.406296 3.550821 3.018838 4.530126 5.448591 6.070478 3.882598 2.593190 1.543577 2.499454 0.000000 2.840314 1.266571 3.767158 4.784844 4.508566 3.932633 4.930150 5.184454 2.526587 1.497320 2.588641 1.536958 2.955467 0.000000 3.762347 3.749850 1.275512 4.818271 4.472720 3.004673 3.956017 4.543752 2.506293 1.490070 2.563945 2.975265 1.530300 2.579843 0.000000 6.559359 4.903249 4.881701 1.394339 1.254453 6.735085 7.791824 8.245979 5.785994 4.407543 1.521991 2.507937 2.514027 3.904460 3.893881 0.000000 8.747855 7.006157 7.051156 1.499944 2.758070 8.956619 10.115839 10.449696 8.044101 6.721599 3.802301 4.709057 4.805870 6.146270 6.188090 2.455988 0.000000 9.507118 7.892603 7.973844 2.427581 4.246743 9.737068 11.014357 11.177996 8.862691 7.634742 4.824815 5.753303 5.904755 7.088105 7.161050 3.724354 1.524684 0.000000 3.315006 4.997636 2.150415 7.137194 7.180136 1.091069 2.217926 2.259696 2.171429 2.813052 5.045197 5.286968 4.197660 4.276102 2.741720 6.465578 8.575394 9.297183 0.000000 4.319176 6.179563 3.453920 9.043994 8.555609 2.259306 1.092219 2.276842 3.488772 4.297387 6.786427 6.795622 5.667248 5.671842 4.245668 8.124991 10.414291 11.330207 2.462443 0.000000 3.213800 5.006030 3.974805 8.923092 8.283020 2.273482 1.093941 2.254243 2.815158 3.748664 6.531128 6.123929 5.655039 4.815795 4.244547 7.908312 10.307970 11.297448 3.110945 1.843283 0.000000 2.697532 5.290100 5.038904 9.456924 9.402805 2.322351 2.251763 1.098648 2.957048 4.358140 7.217802 6.804038 6.701342 5.334329 5.203473 8.729080 10.940631 11.657977 3.211659 3.146405 2.534465 0.000000 3.877261 6.343766 4.601607 9.492211 9.587556 2.248277 2.270045 1.092877 3.535259 4.773466 7.378606 7.345410 6.657951 6.049602 5.151576 8.858122 10.964626 11.604038 2.525315 2.598115 3.160224 1.824722 0.000000 5.026636 3.967900 3.838823 2.399696 3.319695 5.176725 6.478323 6.617887 4.270606 3.094892 1.104479 2.186263 2.187910 2.902849 2.839458 2.145156 3.898916 4.598397 4.874328 6.912507 6.770261 7.086006 7.138006 0.000000 4.924977 2.816186 4.618494 3.861209 2.783451 5.705460 6.508871 7.071191 4.464671 3.176205 2.173987 1.109216 2.777258 2.152511 3.406683 2.683992 4.900910 6.132041 5.874305 7.059797 6.292514 7.316553 7.930171 3.090446 0.000000 4.771854 2.540856 5.237909 3.418854 3.473217 5.925150 7.024629 7.216072 4.566993 3.424764 2.212287 1.104232 3.484983 2.135664 3.969143 2.820871 4.578231 5.464109 6.080358 7.703479 6.941034 7.358509 8.003926 2.526738 1.775068 0.000000 5.794498 5.251127 2.498852 3.580188 3.308455 4.970544 5.887123 6.495143 4.589894 3.444429 2.212615 3.487280 1.103674 3.985950 2.131420 2.799651 4.720518 5.722712 4.408522 5.936381 6.241707 7.246095 6.932829 2.557431 3.789522 4.375345 0.000000 5.441350 4.441376 2.910721 3.992800 2.739655 5.051439 5.717173 6.555529 4.386395 3.101381 2.171002 2.736712 1.109397 3.290442 2.160449 2.721989 5.044734 6.325532 4.837717 5.888992 5.753984 7.155532 7.225019 3.092668 2.549733 3.773835 1.776219 0.000000 0.995450 3.584509 4.752213 8.146117 8.180447 2.405199 3.088340 2.359201 1.950838 3.223466 5.963808 5.329145 5.785894 3.821986 4.452211 7.461316 9.619359 10.318861 3.353477 4.147448 3.118488 1.868267 3.236574 5.821775 5.912771 5.725112 6.505481 6.276695 0.000000 9.195273 7.563081 7.002420 2.121308 2.703945 9.158880 10.228571 10.682757 8.362587 7.017335 4.122045 5.182853 4.804991 6.601368 6.273280 2.711626 1.104955 2.201798 8.705021 10.418477 10.438179 11.256639 11.170125 4.347637 5.251005 5.255738 4.543441 4.923513 10.059954 0.000000 8.923297 6.923906 7.557480 2.122315 2.691356 9.359696 10.465700 10.843342 8.326010 6.975710 4.107054 4.686841 5.204044 6.198293 6.588383 2.702601 1.104889 2.201979 9.090957 10.825672 10.547979 11.258259 11.444627 4.377011 4.706015 4.429454 5.309049 5.278768 9.841561 1.789390 0.000000 10.570466 8.868949 8.956312 3.400768 4.890553 10.801937 12.051374 12.255968 9.924856 8.670650 5.812355 6.699564 6.842625 8.088175 8.161348 4.586971 2.164621 1.105277 10.353963 12.343454 12.315175 12.742366 12.685852 5.667261 6.974497 6.390066 6.626302 7.167168 11.396992 2.551626 2.552829 0.000000 9.242034 7.572977 8.211500 2.682287 4.665666 9.704911 11.043025 11.089262 8.741347 7.575690 4.910443 5.631928 6.177853 6.902822 7.308926 4.000323 2.178462 1.103332 9.342804 11.454140 11.305525 11.480829 11.534969 4.566064 6.109430 5.152379 6.141679 6.669286 10.041018 3.115397 2.549845 1.790630 0.000000 9.502773 8.159778 7.701718 2.680130 4.672444 9.509149 10.816446 10.929990 8.774055 7.612042 4.921289 6.049457 5.843989 7.265151 7.024272 4.005303 2.178548 1.103355 8.965421 11.068010 11.201168 11.476953 11.260281 4.535789 6.537322 5.876483 5.491664 6.390485 10.252950 2.550659 3.115549 1.790679 1.789654 0.000000 C13H16O5 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 0 236.13609999999989 AuxInfo=1/0/N:18,17,7,8,12,13,6,11,14,15,10,9,16,2,3,1,5,4/E:(3,4)(5,6)(9,10)(14,15)/CRV:9.3,10.3,11.3,12.3,13.3,14.1,15.1,17.1/rA:34OO1O1OO1CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s9;;s11;s11;s2s10s12;s3s10s13;s4s5s11;s4;s17;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9631509 0.1736818 0.1618936 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= 9870 NPrTT= 50512 LenC2= 8449 LenP2D= 27139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -879.534665224297 -879.582809252006 -0.048144027709 -879.537244439679 0.045564812328 -877.736222637237 1.801021802441 -877.736444728470 -0.000222091232 -877.483582039605 0.252862688865 -877.512048289642 -0.028466250038 -867.836731546808 9.675316742835 -877.577835417491 -9.741103870683 -879.828491175146 -2.250655757655 -879.834329198037 -0.005838022891 -879.722610563396 0.111718634641 -879.960173265266 -0.237562701870 -879.963922534341 -0.003749269075 -879.964533552308 -0.000611017967 -879.964609457566 -0.000075905258 -879.964628857543 -0.000019399977 -879.964637425900 -0.000008568357 -879.964642221611 -0.000004795711 -879.964642425683 -0.000000204072 -879.964642484214 -0.000000058531 -879.964642486989 -0.000000002775 -879.964642487118 -0.000000000129 -879.964642487144 -0.000000000025 -879.964642487157 -0.000000000014 -879.964642487 25 8.758771609573e+02 -4.651700248736e+03 1.598765914248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736126. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.59D+02 1.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.34D+02 3.39D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 2.18D-01 5.98D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 1.27D-04 1.23D-03. 69 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 1.59D-08 1.06D-05. 6 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 1.20D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 6.38D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.308 2.960 144.915 -11.036 2.546 115.892 341.231 -6.736 304.766 -33.269 9.930 217.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2234.500S 2017-06-20T01:14:49.000+02:00 -18.82905 -18.80910 -18.76240 -18.74863 -18.74093 -10.02873 -10.01660 -9.99266 -9.98624 -9.95943 -9.94232 -9.93927 -9.93298 -9.92994 -9.92638 -9.91017 -9.90858 -9.89883 -1.01684 -1.00886 -0.94421 -0.93730 -0.93135 -0.81503 -0.76782 -0.73147 -0.70587 -0.65906 -0.64398 -0.60336 -0.57725 -0.56996 -0.55924 -0.51835 -0.50681 -0.49572 -0.49026 -0.46487 -0.44802 -0.44053 -0.42719 -0.41725 -0.40579 -0.39204 -0.38799 -0.38653 -0.37313 -0.36688 -0.36550 -0.35827 -0.35513 -0.34925 -0.34616 -0.34209 -0.32468 -0.32279 -0.30996 -0.30455 -0.30052 -0.29682 -0.29618 -0.28962 -0.25992 -0.23141 -0.22419 -0.20250 -0.18628 -0.10423 -0.06678 -0.04486 0.01027 0.03289 0.04832 0.05530 0.07881 0.08198 0.09009 0.09870 0.10124 0.10911 0.11431 0.11765 0.12020 0.13283 0.14080 0.15380 0.15761 0.15881 0.16458 0.17556 0.18258 0.18356 0.18740 0.19239 0.19582 0.20230 0.20744 0.21893 0.23006 0.23600 0.24365 0.24948 0.25298 0.26121 0.26567 0.26721 0.27063 0.27321 0.28031 0.28307 0.29493 0.29638 0.30185 0.30938 0.32651 0.33010 0.34013 0.35174 0.36321 0.37247 0.37403 0.37787 0.38929 0.39371 0.41006 0.41782 0.43025 0.43784 0.45097 0.45956 0.46024 0.47155 0.47524 0.49344 0.50280 0.50487 0.50984 0.51591 0.52823 0.54193 0.55250 0.56638 0.58526 0.63756 0.66521 0.69820 0.72207 0.73110 0.74237 0.75448 0.77174 0.78357 0.80253 0.81701 0.82881 0.84266 0.85353 0.86543 0.86574 0.88855 0.89612 0.89908 0.91763 0.93091 0.95817 0.98023 0.98906 0.99306 1.01077 1.03358 1.05040 1.06031 1.06233 1.07564 1.08102 1.08640 1.10942 1.12594 1.13660 1.15626 1.17007 1.21440 1.22258 1.24344 1.26593 1.29331 1.33120 1.43495 1.48404 1.67264 1.68585 1.71134 1.73241 1.75010 22.30744 22.46940 22.48628 22.49296 22.55073 22.56320 22.59298 22.60818 22.61746 22.61833 22.66628 22.67761 22.72776 41.48058 41.50332 41.54749 41.55880 41.58087 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 34 O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.322178 -0.192786 -0.252564 -0.259001 -0.242989 -0.299963 -0.456289 -0.529451 0.211450 0.036623 -0.185952 -0.544790 -0.548390 0.064282 0.084268 0.215920 -0.222505 -0.671878 0.311971 0.273694 0.247633 0.212377 0.263524 0.264738 0.263284 0.260821 0.255881 0.264866 0.362760 0.229763 0.230278 0.212834 0.231171 0.230597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C C C C C C C 0.040582 -0.192786 -0.252564 -0.259001 -0.242989 0.012008 0.065039 -0.053550 0.211450 0.036623 0.078786 -0.020685 -0.027643 0.064282 0.084268 0.215920 0.237537 0.002724 0.00000 -6.33830838e-01 -5.78654622e-01 1.20535452e+00 2.38308177e+02 2.96043540e+00 1.44915312e+02 -1.10356008e+01 2.54632200e+00 1.15891732e+02 -9.5295 0.0006 0.0007 0.0008 1.4374 9.3264 10.1198 15.5393 43.3349 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 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|A|A|A 9.3932 15.2088 43.3328 47.3762 55.8738 61.8051 74.7367 90.3170 160.4302 165.1167 192.9253 202.3436 210.6732 259.5493 282.9548 297.9952 304.6728 339.9365 368.1397 379.2394 427.7947 451.2626 471.9998 544.2712 554.1509 561.4945 586.9833 623.3837 651.9095 718.6666 722.9945 742.8044 775.9716 799.0319 806.6205 826.2497 832.4999 853.7237 870.5773 908.1100 942.8195 967.2625 1000.3408 1020.4883 1038.1766 1044.4640 1060.9974 1072.6688 1091.0519 1108.7848 1112.7742 1125.7175 1130.8528 1135.6006 1142.1604 1161.9753 1197.2177 1228.4154 1239.4700 1248.0151 1273.0166 1283.6348 1293.4439 1306.8542 1321.0058 1345.9031 1359.8302 1367.3342 1402.8244 1433.6763 1447.9898 1451.0014 1463.6059 1473.6983 1474.1616 1486.1207 1524.5073 1548.6331 1610.1346 1629.7484 2985.1098 2985.6522 2996.7037 3012.0908 3041.0874 3066.6115 3068.5603 3070.7533 3073.9880 3093.0582 3108.5661 3113.0931 3166.3714 3185.4158 3224.3818 3479.2519 4.6123 5.3218 3.5671 4.5501 2.7123 2.6752 5.3477 3.5354 2.6755 4.2324 3.6002 4.8259 3.0763 1.6721 5.5061 4.4241 4.4362 5.0913 3.7736 5.2274 5.1466 6.0096 3.5394 2.2671 3.3575 1.5707 2.7835 4.5803 3.3351 4.4786 6.0737 4.9938 1.4362 1.1048 2.8539 3.0656 1.3380 3.9389 1.7148 4.0446 3.4163 3.3218 5.9504 2.2996 1.9331 1.4604 1.2998 1.3402 1.3812 3.1607 2.3348 1.8299 1.6556 1.4802 2.0379 1.4999 2.2520 3.1646 1.3374 1.1382 1.4320 1.5875 1.9372 3.3639 1.3446 1.4369 2.3259 1.7362 1.2674 1.0775 1.0864 1.0837 1.0400 1.0625 1.2370 1.0681 5.5697 9.7322 8.0884 9.5501 1.0647 1.0638 1.0359 1.0583 1.0841 1.0960 1.0622 1.1066 1.0969 1.0985 1.1027 1.0579 1.0896 1.1081 1.1164 1.0639 0.0002 0.0007 0.0039 0.0060 0.0050 0.0060 0.0176 0.0170 0.0406 0.0680 0.0790 0.1164 0.0804 0.0664 0.2597 0.2315 0.2426 0.3466 0.3013 0.4430 0.5549 0.7210 0.4646 0.3957 0.6075 0.2918 0.5651 1.0487 0.8351 1.3628 1.8706 1.6234 0.5095 0.4156 1.0940 1.2331 0.5464 1.6915 0.7657 1.9652 1.7892 1.8311 3.5083 1.4110 1.2276 0.9387 0.8621 0.9085 0.9688 2.2894 1.7034 1.3663 1.2474 1.1247 1.5664 1.1932 1.9018 2.8136 1.2106 1.0445 1.3673 1.5412 1.9095 3.3849 1.3825 1.5336 2.5341 1.9125 1.4696 1.3048 1.3421 1.3443 1.3126 1.3596 1.5839 1.3899 7.6268 13.7517 12.3548 14.9451 5.5899 5.5871 5.4811 5.6572 5.9072 6.0729 5.8929 6.1480 6.1070 6.1921 6.2779 6.0407 6.4362 6.6245 6.8384 7.5881 3.5962 1.0875 1.4258 0.7449 0.4570 1.0011 6.2695 0.2954 1.1098 9.2894 0.3683 4.2061 5.1434 3.1757 9.9966 4.6026 7.3863 14.7387 4.4183 4.8259 8.3261 18.7166 5.0550 39.2348 19.5227 56.3675 16.5110 14.0442 6.6386 2.2143 10.9219 5.4545 8.0707 3.2763 25.7782 18.0076 4.3914 77.1172 2.8011 13.2145 60.9451 27.6217 51.0204 48.2239 12.7437 53.1793 8.6742 18.1094 1.5046 36.1607 20.7665 210.3817 172.9863 5.9407 49.1243 6.9855 46.2875 70.3385 39.8833 0.4878 77.3883 184.2463 70.4335 23.3645 1.5114 16.4775 95.4355 9.9922 19.2283 10.0742 30.6841 13.9789 12.3946 4.6271 19.3783 14.1272 157.7864 405.8955 339.9688 168.2537 7.1964 5.8095 21.6661 18.8367 6.6812 8.9204 16.7365 7.0263 11.7734 30.3132 41.9433 6.6816 8.9231 5.5419 5.5231 47.6500 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.02 0.03 -0.05 -0.02 -0.20 0.02 -0.01 -0.15 -0.04 -0.03 0.05 0.05 0.10 0.02 0.05 -0.03 0.03 -0.11 0.08 0.16 0.10 -0.05 0.26 0.03 -0.02 -0.01 0.00 -0.01 -0.07 -0.01 0.03 -0.04 0.00 0.03 -0.04 0.02 0.03 -0.08 -0.02 0.00 -0.11 0.01 0.00 -0.10 0.01 0.04 0.01 -0.03 -0.03 0.10 -0.08 -0.08 0.13 0.09 -0.07 -0.13 -0.15 0.11 0.08 -0.22 0.16 0.24 0.12 -0.05 0.43 0.20 -0.11 0.25 -0.05 0.01 -0.04 0.05 0.06 -0.03 -0.04 0.03 0.00 0.03 0.02 -0.10 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