Gaussian 09 GINC-KIMIK2033 CBGUSER 000236066 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,7,8,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,16.1/rA:34OOO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s7;s2s4s8;s9;s10;s13;s14;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s1;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6820.inp" -scrdir="/scratch/" chk=000236066.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 000236066 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 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 1 1 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 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 1.0078250 1.0078250 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 16 16 11 29 12 30 11 12 6 7 17 18 8 19 20 9 11 21 10 12 22 13 23 24 14 25 26 15 27 16 28 31 32 33 34 1.3801 0.9942 1.3801 0.9942 1.2059 1.2059 1.534 1.5392 1.1082 1.1132 1.5392 1.1082 1.1132 1.5394 1.5182 1.122 1.5394 1.5182 1.122 1.5022 1.1099 1.1127 1.5022 1.1099 1.1127 1.3308 1.0911 1.3308 1.0911 1.0808 1.0824 1.0808 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 11 6 6 6 10 10 12 7 7 7 13 13 23 8 8 8 14 14 25 1 1 3 2 2 4 9 9 15 10 10 16 13 13 31 14 14 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 7 17 18 17 18 18 8 19 20 19 20 20 9 11 21 11 21 21 10 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 3 7 7 4 8 8 15 27 27 16 28 28 31 32 32 33 34 34 112.9263 112.9264 111.7342 109.7343 110.7261 109.5294 110.0081 104.8822 111.7335 109.7348 110.7264 109.5297 110.008 104.8821 111.7182 108.3837 109.3995 109.0131 109.4555 108.8183 111.7186 108.3831 109.3996 109.0131 109.4557 108.8183 111.2483 109.8439 109.6747 109.328 111.1797 105.3997 111.2483 109.8436 109.6747 109.3282 111.1797 105.3998 119.682 109.3212 130.9831 119.682 109.321 130.9832 123.4151 114.7383 121.8463 123.4151 114.7384 121.8463 123.2732 123.7833 112.9424 123.2731 123.7834 112.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 11 11 11 21 21 21 5 5 9 9 21 21 6 6 6 12 12 12 22 22 22 6 6 10 10 22 22 7 7 23 23 24 24 8 8 25 25 26 26 9 9 27 27 10 10 28 28 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 3 7 4 8 8 19 20 8 19 20 8 19 20 9 11 21 9 11 21 9 11 21 10 12 22 10 12 22 10 12 22 13 23 24 13 23 24 13 23 24 1 3 1 3 1 3 14 25 26 14 25 26 14 25 26 2 4 2 4 2 4 15 27 15 27 15 27 16 28 16 28 16 28 31 32 31 32 33 34 33 34 0.0102 178.8049 0.0121 178.8055 -161.2973 77.0119 -38.296 77.0122 -44.6786 -159.9865 -38.2955 -159.9862 84.7059 -167.2188 72.6545 -45.8618 -45.4102 -165.5368 75.9469 69.372 -50.7546 -169.2709 -167.2228 72.6507 -45.8652 -45.4139 -165.5403 75.9438 69.3683 -50.7581 -169.2741 167.3958 46.2066 -69.1883 -72.8474 165.9635 50.5686 46.0711 -75.118 169.4871 -97.5108 81.102 140.6887 -40.6986 21.3732 -160.014 167.4008 46.2117 -69.1832 -72.8429 165.9679 50.5731 46.0757 -75.1134 169.4917 -97.5188 81.0926 140.6807 -40.7079 21.3649 -160.0237 111.19 -68.9892 -127.3194 52.5014 -11.3622 168.4585 111.1838 -68.9952 -127.3259 52.4951 -11.3684 168.4525 179.5179 -0.8963 -0.2905 179.2954 179.518 -0.896 -0.2905 179.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 8778 NPrTT= 44346 LenC2= 7851 LenP2D= 25580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.48D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00244 0.00247 0.00274 0.00295 0.00369 0.00459 0.00526 0.00736 0.01672 0.01676 0.01955 0.01978 0.02970 0.03003 0.03004 0.03010 0.03355 0.03421 0.03616 0.03955 0.04074 0.04103 0.04113 0.04350 0.04567 0.04618 0.04746 0.04769 0.05471 0.05475 0.05794 0.05856 0.08263 0.08406 0.09299 0.09368 0.11766 0.12265 0.12856 0.12879 0.13907 0.15912 0.15989 0.16000 0.16000 0.16000 0.16000 0.16023 0.16611 0.16698 0.17546 0.17754 0.21652 0.21966 0.22000 0.22018 0.22064 0.22681 0.23472 0.25000 0.25001 0.25691 0.28436 0.28570 0.28594 0.29197 0.29663 0.30544 0.30800 0.31361 0.31680 0.32144 0.32261 0.32304 0.32312 0.32398 0.32551 0.32607 0.32650 0.32787 0.32987 0.34648 0.34680 0.35649 0.35707 0.35894 0.36079 0.44504 0.48674 0.48725 0.49079 0.59183 0.59316 0.89724 1.01916 RFO step: Lambda=-2.33616141D-08. 1 2 3 0.00317325 0.00000406 0.00000000 0.00000192 0.00000008 0.00000008 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 A55 A56 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 2.65127 1.88371 2.65127 1.88371 2.36313 2.36313 2.91852 2.93954 2.09457 2.09228 2.93954 2.09457 2.09228 2.94939 2.87851 2.08996 2.94939 2.87851 2.08996 2.86247 2.09646 2.08942 2.86247 2.09646 2.08942 2.56328 2.08191 2.56328 2.08191 2.07098 2.07284 2.07098 2.07284 1.90376 1.90376 1.97878 1.90979 1.92664 1.88255 1.89556 1.86672 1.97878 1.90979 1.92664 1.88254 1.89556 1.86672 1.93718 1.91668 1.90854 1.90391 1.91351 1.88322 1.93718 1.91667 1.90854 1.90391 1.91351 1.88322 1.97471 1.87145 1.89987 1.91338 1.92381 1.87750 1.97471 1.87145 1.89988 1.91338 1.92381 1.87750 2.12729 1.95701 2.19887 2.12729 1.95701 2.19887 2.17947 2.02340 2.08031 2.17947 2.02340 2.08030 2.12343 2.11893 2.04082 2.12342 2.11893 2.04081 0.01319 -3.13405 0.01310 -3.13396 3.02524 0.92307 -1.12678 0.92307 -1.17911 3.05423 -1.12678 3.05423 1.00439 -3.03592 1.14065 -0.92266 -0.91837 -3.02500 1.19488 1.09890 -1.00773 -3.07103 -3.03586 1.14069 -0.92261 -0.91832 -3.02495 1.19493 1.09895 -1.00768 -3.07098 3.01975 0.90796 -1.11833 -1.14928 3.02211 0.99583 0.90942 -1.20237 3.05453 -1.98890 1.14677 2.16768 -0.97983 0.09002 -3.05750 3.01973 0.90794 -1.11834 -1.14930 3.02209 0.99581 0.90941 -1.20238 3.05452 -1.98897 1.14688 2.16761 -0.97972 0.08994 -3.05739 2.08574 -1.05167 -2.10954 1.03623 -0.04604 3.09973 2.08575 -1.05167 -2.10954 1.03623 -0.04604 3.09973 3.14071 -0.00663 -0.00518 3.13066 3.14071 -0.00663 -0.00518 3.13066 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00008 0.00001 -0.00001 -0.00001 0.00004 -0.00015 0.00000 0.00002 -0.00015 0.00000 0.00002 0.00004 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00009 -0.00006 -0.00001 -0.00006 0.00010 -0.00002 0.00007 -0.00006 -0.00001 -0.00007 0.00010 -0.00002 0.00007 0.00006 0.00010 -0.00002 -0.00006 -0.00002 -0.00006 0.00006 0.00010 -0.00002 -0.00006 -0.00002 -0.00006 0.00007 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00007 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00016 -0.00001 0.00013 -0.00303 -0.00311 -0.00315 -0.00311 -0.00319 -0.00323 -0.00315 -0.00323 -0.00327 -0.00093 -0.00096 -0.00093 -0.00091 -0.00094 -0.00091 -0.00079 -0.00081 -0.00079 -0.00094 -0.00096 -0.00094 -0.00092 -0.00094 -0.00092 -0.00079 -0.00082 -0.00080 0.00012 0.00012 0.00012 0.00024 0.00024 0.00024 0.00012 0.00012 0.00012 -0.00182 -0.00161 -0.00192 -0.00170 -0.00182 -0.00161 0.00012 0.00012 0.00012 0.00024 0.00024 0.00024 0.00012 0.00012 0.00012 -0.00179 -0.00164 -0.00189 -0.00174 -0.00179 -0.00164 0.00141 0.00130 0.00139 0.00128 0.00140 0.00129 0.00140 0.00129 0.00139 0.00128 0.00139 0.00128 -0.00013 -0.00017 -0.00002 -0.00006 -0.00013 -0.00017 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00001 0.00000 0.00007 0.00001 0.00000 -0.00005 -0.00007 -0.00001 -0.00005 -0.00007 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00001 0.00007 -0.00015 0.00002 0.00001 0.00006 -0.00001 0.00007 -0.00014 0.00001 0.00001 -0.00007 0.00002 -0.00001 0.00006 -0.00003 0.00004 -0.00007 0.00002 -0.00001 0.00006 -0.00003 0.00004 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00008 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00008 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00005 0.00004 0.00005 0.00005 -0.00042 -0.00026 -0.00031 -0.00026 -0.00011 -0.00015 -0.00030 -0.00015 -0.00019 0.00038 0.00034 0.00029 0.00030 0.00026 0.00020 0.00023 0.00019 0.00014 0.00037 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0.00008 -0.00003 0.00004 -0.00003 -0.00001 -0.00005 0.00008 -0.00003 0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00001 0.00020 0.00003 0.00018 -0.00345 -0.00338 -0.00345 -0.00337 -0.00330 -0.00338 -0.00345 -0.00338 -0.00346 -0.00055 -0.00062 -0.00065 -0.00061 -0.00068 -0.00071 -0.00056 -0.00062 -0.00065 -0.00057 -0.00063 -0.00066 -0.00063 -0.00069 -0.00072 -0.00057 -0.00063 -0.00066 -0.00013 -0.00011 -0.00006 0.00001 0.00003 0.00008 -0.00004 -0.00003 0.00003 -0.00156 -0.00135 -0.00162 -0.00141 -0.00154 -0.00133 -0.00010 -0.00009 -0.00003 0.00004 0.00005 0.00011 -0.00002 -0.00001 0.00005 -0.00153 -0.00138 -0.00160 -0.00144 -0.00151 -0.00136 0.00208 0.00193 0.00207 0.00192 0.00198 0.00183 0.00207 0.00193 0.00206 0.00192 0.00197 0.00183 -0.00019 -0.00025 -0.00004 -0.00011 -0.00019 -0.00025 -0.00004 -0.00011 2.65135 1.88372 2.65135 1.88372 2.36310 2.36310 2.91854 2.93946 2.09458 2.09230 2.93946 2.09458 2.09230 2.94938 2.87846 2.08996 2.94938 2.87845 2.08996 2.86245 2.09648 2.08943 2.86245 2.09647 2.08943 2.56327 2.08190 2.56327 2.08190 2.07096 2.07282 2.07096 2.07282 1.90368 1.90369 1.97877 1.90977 1.92665 1.88250 1.89556 1.86679 1.97877 1.90977 1.92665 1.88250 1.89556 1.86679 1.93717 1.91680 1.90851 1.90390 1.91346 1.88320 1.93717 1.91679 1.90850 1.90391 1.91346 1.88320 1.97478 1.87142 1.89991 1.91334 1.92380 1.87744 1.97478 1.87142 1.89992 1.91334 1.92380 1.87744 2.12726 1.95700 2.19892 2.12726 1.95700 2.19892 2.17945 2.02341 2.08032 2.17945 2.02341 2.08032 2.12340 2.11891 2.04086 2.12340 2.11891 2.04086 0.01320 -3.13385 0.01313 -3.13379 3.02179 0.91969 -1.13023 0.91969 -1.18241 3.05085 -1.13023 3.05085 1.00093 -3.03647 1.14003 -0.92331 -0.91899 -3.02568 1.19417 1.09834 -1.00835 -3.07168 -3.03643 1.14006 -0.92327 -0.91895 -3.02564 1.19421 1.09838 -1.00832 -3.07165 3.01962 0.90784 -1.11839 -1.14927 3.02214 0.99591 0.90938 -1.20240 3.05456 -1.99046 1.14542 2.16606 -0.98125 0.08847 -3.05884 3.01963 0.90785 -1.11838 -1.14926 3.02215 0.99592 0.90939 -1.20239 3.05457 -1.99050 1.14550 2.16602 -0.98117 0.08843 -3.05876 2.08782 -1.04974 -2.10747 1.03815 -0.04407 3.10156 2.08782 -1.04974 -2.10748 1.03815 -0.04407 3.10156 3.14052 -0.00688 -0.00523 3.13055 3.14052 -0.00688 -0.00523 3.13055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.009514 0.003172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 16 16 11 29 12 30 11 12 6 7 17 18 8 19 20 9 11 21 10 12 22 13 23 24 14 25 26 15 27 16 28 31 32 33 34 1.403 0.9968 1.403 0.9968 1.2505 1.2505 1.5444 1.5555 1.1084 1.1072 1.5555 1.1084 1.1072 1.5608 1.5232 1.106 1.5608 1.5232 1.106 1.5148 1.1094 1.1057 1.5148 1.1094 1.1057 1.3564 1.1017 1.3564 1.1017 1.0959 1.0969 1.0959 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 11 6 6 6 10 10 12 7 7 7 13 13 23 8 8 8 14 14 25 1 1 3 2 2 4 9 9 15 10 10 16 13 13 31 14 14 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 7 17 18 17 18 18 8 19 20 19 20 20 9 11 21 11 21 21 10 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 3 7 7 4 8 8 15 27 27 16 28 28 31 32 32 33 34 34 109.0775 109.0776 113.3759 109.4228 110.3883 107.862 108.6076 106.9549 113.3758 109.4229 110.3884 107.8619 108.6077 106.9549 110.9922 109.8174 109.3512 109.0859 109.6362 107.9006 110.9922 109.8172 109.3511 109.0862 109.6361 107.9007 113.1423 107.2264 108.8547 109.6283 110.2262 107.5726 113.1423 107.2263 108.8548 109.6284 110.2261 107.5727 121.8846 112.1283 125.9862 121.8846 112.1283 125.9862 124.8747 115.9322 119.1927 124.8747 115.9322 119.1927 121.6633 121.4058 116.9301 121.6633 121.4059 116.9301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 11 11 11 21 21 21 5 5 9 9 21 21 6 6 6 12 12 12 22 22 22 6 6 10 10 22 22 7 7 23 23 24 24 8 8 25 25 26 26 9 9 27 27 10 10 28 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 3 7 4 8 8 19 20 8 19 20 8 19 20 9 11 21 9 11 21 9 11 21 10 12 22 10 12 22 10 12 22 13 23 24 13 23 24 13 23 24 1 3 1 3 1 3 14 25 26 14 25 26 14 25 26 2 4 2 4 2 4 15 27 15 27 15 27 16 28 16 28 16 28 31 32 31 32 33 34 33 0.7557 -179.5678 0.7508 -179.5629 173.3337 52.8879 -64.5595 52.8877 -67.558 174.9946 -64.5596 174.9946 57.5472 -173.9451 65.3542 -52.8645 -52.6189 -173.3195 68.4618 62.9622 -57.7385 -175.9572 -173.9422 65.3569 -52.8617 -52.6159 -173.3169 68.4646 62.965 -57.7359 -175.9544 173.0189 52.022 -64.0755 -65.8491 173.154 57.0566 52.1061 -68.8908 175.0118 -113.9555 65.7051 124.199 -56.1404 5.1575 -175.1819 173.0181 52.0212 -64.0762 -65.85 173.1532 57.0557 52.1055 -68.8913 175.0112 -113.9593 65.7115 124.1951 -56.1341 5.1534 -175.1758 119.5043 -60.2563 -120.8678 59.3716 -2.638 177.6014 119.5046 -60.2561 -120.8677 59.3716 -2.6379 177.6015 179.9496 -0.3796 -0.2971 179.3738 179.9495 -0.3798 -0.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,7,8,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,16.1/rA:34OOO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s7;s2s4s8;s9;s10;s13;s14;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s1;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117513 0.000000 2.237679 4.490287 0.000000 4.489954 2.237680 4.581405 0.000000 3.221804 3.211548 3.218713 3.960171 0.000000 3.211501 3.221865 3.960345 3.218628 1.533950 0.000000 2.365612 4.463194 2.482014 4.886518 1.539236 2.543795 0.000000 4.463100 2.365605 4.886704 2.482012 2.543779 1.539229 3.887322 0.000000 3.588890 5.265748 2.972768 6.115121 2.548100 3.900812 1.539443 5.089060 0.000000 5.265658 3.588841 6.115304 2.972816 3.900814 2.548102 5.089075 1.539446 6.406336 0.000000 1.380130 4.478739 1.205895 4.456458 2.479532 3.093480 1.518175 4.281567 2.489488 5.422276 0.000000 4.478580 1.380131 4.456626 1.205895 3.093406 2.479513 4.281517 1.518171 5.422220 2.489487 4.206361 0.000000 3.882324 6.665133 3.532513 7.272020 3.867000 5.015575 2.510543 6.358402 1.502236 7.560677 3.079558 6.706234 0.000000 6.665004 3.882176 7.272174 3.532537 5.015588 3.867009 6.358421 2.510544 7.560688 1.502236 6.706263 3.079508 8.819392 0.000000 4.379569 7.348312 3.642371 7.910260 4.875666 6.039778 3.499390 7.334185 2.495929 8.579774 3.572592 7.466793 1.330805 9.832450 0.000000 7.348071 4.379319 7.910302 3.642323 6.039708 4.875619 7.334115 3.499345 8.579696 2.495928 7.466713 3.572461 9.832374 1.330806 10.764030 0.000000 4.205432 3.678194 4.149969 4.771911 1.108239 2.174679 2.176679 2.933119 2.680716 4.222237 3.433033 3.748067 4.035116 5.183619 5.163088 6.333487 0.000000 3.615544 2.406919 2.967969 3.559604 1.113231 2.191110 2.186574 2.651627 2.878289 4.165470 2.649125 2.682028 4.296973 5.077537 5.100122 5.966634 1.761022 0.000000 3.678209 4.205467 4.772063 4.149926 2.174684 1.108239 2.933140 2.176678 4.222218 2.680749 3.748149 3.433026 5.183570 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AuxInfo=1/0/N:15,16,13,14,9,10,5,6,7,8,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,16.1/rA:34OOO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s7;s2s4s8;s9;s10;s13;s14;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s1;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609047 0.000000 2.320697 5.683472 0.000000 5.683497 2.320698 4.851937 0.000000 3.467972 3.556463 3.115348 3.762199 0.000000 3.556385 3.468002 3.762084 3.115393 1.544414 0.000000 2.428716 5.081684 2.474384 5.025740 1.555536 2.590610 0.000000 5.081606 2.428716 5.025626 2.474385 2.590609 1.555536 3.981094 0.000000 3.547348 5.729451 3.033183 6.060088 2.568096 3.959843 1.560752 5.148585 0.000000 5.729361 3.547320 6.059971 3.033143 3.959840 2.568095 5.148580 1.560751 6.476782 0.000000 1.402994 5.655278 1.250516 4.985490 2.519237 3.094619 1.523240 4.554030 2.512163 5.531548 0.000000 5.655215 1.402994 4.985381 1.250516 3.094643 2.519233 4.554045 1.523240 5.531564 2.512166 4.891838 0.000000 3.699616 7.229828 3.618196 7.404727 3.927734 5.145447 2.566853 6.472876 1.514755 7.684079 3.068565 6.950812 0.000000 7.229740 3.699565 7.404615 3.618138 5.145439 3.927733 6.472868 2.566851 7.684076 1.514755 6.950800 3.068578 8.970664 0.000000 4.333725 8.116273 3.897899 8.174341 4.981929 6.221226 3.647305 7.554625 2.546372 8.787909 3.715537 7.858259 1.356427 10.090746 0.000000 8.116197 4.333665 8.174242 3.897829 6.221234 4.981933 7.554631 3.647305 8.787918 2.546372 7.858264 3.715554 10.090757 1.356427 11.146864 0.000000 4.368661 3.512187 4.094752 4.335927 1.108401 2.179969 2.169315 2.780664 2.719362 4.203170 3.462227 3.408651 4.109528 5.188321 5.262124 6.367118 0.000000 3.916626 3.111393 2.849576 3.299939 1.107189 2.191465 2.178225 2.886440 2.815143 4.340631 2.726007 2.802958 4.251875 5.407232 5.087646 6.333961 1.780499 0.000000 3.512084 4.368695 4.335816 4.094768 2.179969 1.108401 2.780666 2.169314 4.203191 2.719338 3.408613 3.462222 5.188348 4.109506 6.367129 5.262101 2.560616 3.100865 0.000000 3.111317 3.916629 3.299786 2.849604 2.191466 1.107189 2.886441 2.178226 4.340621 2.815168 2.802931 2.725982 5.407225 4.251897 6.333931 5.087673 3.100865 2.522192 1.780499 0.000000 2.406703 5.696802 3.317104 5.642572 2.186994 2.781641 1.105959 4.210510 2.195270 5.168044 2.139862 5.092804 2.762653 6.523886 3.987835 7.679036 2.551485 3.090513 2.512524 3.171803 0.000000 5.696724 2.406701 5.642463 3.317103 2.781618 2.186993 4.210495 1.105959 5.168038 2.195268 5.092778 2.139863 6.523888 2.762646 7.679026 3.987828 2.512497 3.171768 2.551501 3.090511 4.366248 0.000000 4.425292 5.570962 4.032032 6.303010 2.706225 4.132884 2.166164 5.108660 1.109397 6.485014 3.453043 5.577679 2.157369 7.560455 3.258071 8.735664 2.386845 3.058172 4.305948 4.757486 2.554351 4.890003 0.000000 3.980880 5.512805 2.751562 5.828915 2.828876 4.290143 2.184911 5.348375 1.105673 6.760753 2.714148 5.421033 2.162188 7.910193 2.674117 8.917812 3.088608 2.624400 4.777289 4.549093 3.097462 5.433294 1.787163 0.000000 5.570852 4.425272 6.302882 4.032001 4.132859 2.706217 5.108635 2.166162 6.484997 1.109397 5.577642 3.453044 7.560444 2.157369 8.735642 3.258071 4.305900 4.757476 2.386811 3.058199 4.889989 2.554351 6.460391 6.940524 0.000000 5.512731 3.980853 5.828809 2.751517 4.290162 2.828885 5.348392 2.184912 6.760770 1.105673 5.421039 2.714148 7.910212 2.162188 8.917816 2.674117 4.777290 4.549133 3.088581 2.624437 5.433322 3.097462 6.940557 6.970574 1.787163 0.000000 3.821623 7.734827 4.340093 7.922708 4.303295 5.343443 2.905546 6.701475 2.228853 7.790376 3.538135 7.393923 1.101699 9.091283 2.124004 10.270658 4.386876 4.858544 5.153666 5.674353 2.657478 6.696405 2.575216 3.125816 7.510084 8.069677 0.000000 7.734730 3.821574 7.922591 4.340043 5.343418 4.303288 6.701450 2.905543 7.790357 2.228853 7.393896 3.538149 9.091270 1.101699 10.270636 2.124004 5.153619 5.674336 4.386859 4.858559 6.696386 2.657469 7.510079 8.069644 2.575216 3.125816 9.161280 0.000000 0.996814 7.135146 2.392371 5.944040 4.239445 4.243737 3.292249 5.698455 4.293554 6.250958 1.968816 6.113979 4.347572 7.747124 4.732949 8.513102 5.216472 4.513160 4.297855 3.586718 3.393970 6.423145 5.255437 4.555548 6.163420 5.872281 4.554056 8.352096 0.000000 7.135194 0.996814 5.944078 2.392372 4.243860 4.239493 5.698584 3.292249 6.251109 4.293511 6.114099 1.968817 7.747271 4.347491 8.513242 4.732846 4.298002 3.586858 5.216516 4.513178 6.423266 3.393967 6.163587 5.872426 5.255405 4.555505 8.352246 4.553977 7.565445 0.000000 4.890759 9.181764 4.752702 9.183615 5.959699 7.121877 4.542795 8.507404 3.544086 9.677159 4.525850 8.882403 2.145125 11.014500 1.095915 12.085878 6.229396 6.136929 7.163994 7.205084 4.705920 8.634141 4.176099 3.767114 9.549004 9.789889 2.469229 11.193713 5.210615 9.596647 0.000000 4.676414 7.928224 3.673015 7.957834 5.098358 6.398672 3.947501 7.649287 2.810899 8.948866 3.841982 7.737745 2.143296 10.211618 1.096898 11.193001 5.445107 4.962942 6.722986 6.436614 4.538198 7.821936 3.576478 2.479873 9.029971 9.024352 3.111304 10.434996 4.951701 8.203092 1.868981 0.000000 9.181687 4.890693 9.183517 4.752631 7.121881 5.959702 8.507406 4.542796 9.677165 3.544086 8.882407 4.525869 11.014507 2.145125 12.085876 1.095915 7.163978 7.205108 6.229375 6.136953 8.634145 4.705912 9.549021 9.789883 4.176098 3.767114 11.193730 2.469229 9.596507 5.210500 13.040886 12.119334 0.000000 7.928161 4.676358 7.957745 3.672940 6.398696 5.098367 7.649309 3.947503 8.948888 2.810900 7.737766 3.841996 10.211641 2.143297 11.193011 1.096898 6.722991 6.436664 5.445083 4.962974 7.821962 4.538193 9.030006 9.024362 3.576478 2.479873 10.435029 3.111304 8.202960 4.951602 12.119346 11.194645 1.868981 0.000000 1.0643847 0.2039721 0.1980138 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= 191 191 191 191 191 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 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= 8778 NPrTT= 44346 LenC2= 7726 LenP2D= 25127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.31D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.533813141524 -767.543243654924 -0.009430513399 -767.817855430670 -0.274611775746 -767.729681644309 0.088173786361 -767.932813897611 -0.203132253302 -767.955262530515 -0.022448632904 -767.955569960878 -0.000307430363 -767.955663270906 -0.000093310029 -767.955668959186 -0.000005688279 -767.955571144602 0.000097814583 -767.955571281567 -0.000000136965 -767.955571245281 0.000000036286 -767.955571325179 -0.000000079899 -767.955571331635 -0.000000006456 -767.955571331749 -0.000000000114 -767.955571331802 -0.000000000052 -767.955571332 16 7.650472971229e+02 -4.026360414559e+03 1.377535969798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09585800e-04 -7.53812193e-05 -8.80938986e-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 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 1 1 0.005074393 -0.029856223 -0.006207131 -0.005069187 0.029854660 -0.006216204 -0.013783589 0.049694117 0.048863901 0.013773831 -0.049686317 0.048874399 0.003407996 0.005982239 0.001228305 -0.003409565 -0.005985658 0.001229451 -0.004628089 0.002225790 -0.008222634 0.004629909 -0.002227120 -0.008223132 0.000892907 0.011684839 -0.001063029 -0.000894081 -0.011684946 -0.001062062 0.008122859 -0.036711513 -0.040963331 -0.008116454 0.036706012 -0.040969480 0.015432037 0.004425010 -0.010756106 -0.015430041 -0.004427839 -0.010758393 -0.021553809 0.000177996 0.013810090 0.021551616 -0.000174771 0.013812829 -0.001290024 -0.001635877 -0.000909028 -0.002149549 -0.003698790 -0.001824207 0.001289824 0.001636284 -0.000909611 0.002148750 0.003699797 -0.001824732 0.001850269 0.006830714 0.007524156 -0.001849427 -0.006829425 0.007525256 0.002039839 -0.002825273 -0.000705621 -0.000836489 -0.004771509 -0.000863430 -0.002039690 0.002824900 -0.000705851 0.000836044 0.004771487 -0.000863331 -0.003895871 -0.004988845 -0.003657859 0.003896665 0.004988604 -0.003658346 -0.000644144 0.004200820 0.001474243 0.000643534 -0.004199459 0.001478794 -0.009257783 -0.007622925 -0.003907879 0.006428418 0.007676541 0.006178671 0.009258206 0.007622153 -0.003908205 -0.006429305 -0.007675472 0.006179509 0.049694117 0.014650313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.973240360587 -767.973310359670 -0.000069999083 -767.973309600025 0.000000759645 -767.973628571737 -0.000318971712 -767.973628633104 -0.000000061367 -767.973628774271 -0.000000141167 -767.973628847147 -0.000000072876 -767.973628871809 -0.000000024662 -767.973628872441 -0.000000000632 -767.973628872670 -0.000000000229 -767.973628872684 -0.000000000014 -767.973628873 11 7.642282132944e+02 -3.964671622162e+03 1.347148668373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.24891 0.51263 0.24892 0.51010 0.27819 0.50985 0.25438 0.51010 0.27819 0.50985 0.25438 0.51510 0.26751 0.51510 0.26751 0.47304 0.15303 0.47304 0.15303 0.51301 0.27124 0.51197 0.26214 0.51301 0.27124 0.51197 0.26214 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 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 H H -0.418510 -0.418509 -0.231283 -0.231282 -0.433148 -0.433152 -0.108656 -0.108651 -0.515156 -0.515157 0.163864 0.163863 -0.045124 -0.045123 -0.580693 -0.580693 0.207676 0.242137 0.207677 0.242138 0.238453 0.238451 0.211712 0.235762 0.211710 0.235764 0.217394 0.217393 0.373932 0.373933 0.215748 0.225891 0.215748 0.225892 0.00000 1.08065722e-05 -1.02306817e-04 -1.09120275e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0003 -2.7736 2.7736 -95.4123 -90.1557 -100.3629 5.3158 -0.0004 -0.0008 -0.1020 5.1546 -5.0526 5.3158 -0.0004 -0.0008 0.0003 0.0165 -18.2680 0.0016 0.0035 1.6662 -0.0013 -0.0062 38.1391 8.2051 -5886.1125 -673.0651 -626.9209 188.9891 -0.0905 134.5505 0.0139 -0.0973 -0.0053 -1158.3923 -1147.9968 -174.9671 0.0068 -0.0299 52.4122 0 -767.9736289 7.491E-9 7.964E-6 -0.0758143,3.8323166,-3.7565022,3.9521694,-0.0002912,-0.0006005 C01 [X(C12H18O4)] 0.0000108 -0.0001023 -1.0912027 @ -0.000007596 -0.000003720 -0.000003450 0.000002091 0.000004295 -0.000002577 -0.000003470 -0.000009253 -0.000016103 -0.000004178 0.000010216 -0.000015095 0.000024854 -0.000005729 0.000002580 -0.000024593 0.000004657 0.000001071 -0.000027041 -0.000010147 0.000007738 0.000019593 0.000011299 0.000008884 0.000008877 -0.000017659 -0.000003854 -0.000007856 0.000017965 -0.000002860 0.000017409 0.000012632 0.000005135 0.000002957 -0.000014776 0.000002093 -0.000004566 -0.000000269 0.000006003 0.000004645 0.000000077 0.000006000 -0.000001137 0.000007433 -0.000004479 0.000001088 -0.000007490 -0.000004473 -0.000000198 -0.000000845 -0.000000277 -0.000014091 -0.000001905 0.000002871 -0.000000299 0.000000514 -0.000000107 0.000014015 0.000002085 0.000002664 0.000002939 0.000002245 0.000000313 -0.000003138 -0.000002062 0.000000663 -0.000003902 0.000008488 0.000002039 -0.000001130 -0.000000696 0.000001349 0.000003676 -0.000008105 0.000001890 0.000001178 0.000000751 0.000001213 0.000004635 -0.000009965 0.000004472 -0.000004662 0.000009969 0.000004495 0.000002350 -0.000000573 0.000000028 -0.000002441 0.000000534 0.000000069 0.000002679 -0.000004031 -0.000002368 0.000000805 -0.000007227 -0.000001753 -0.000002658 0.000004039 -0.000002395 -0.000000836 0.000007253 -0.000001778 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,7,8,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,16.1/rA:34OOO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s7;s2s4s8;s9;s10;s13;s14;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s1;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000236066 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,7,8,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,16.1/rA:34OOO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s7;s2s4s8;s9;s10;s13;s14;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s1;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7579.inp" -scrdir="/scratch/" chk=000236066-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 000236066 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 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 1 1 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 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 1.0078250 1.0078250 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 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| 0.000033 0.000010 0.010376 0.003673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.048618e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.3211171257 196 456 196 61 61 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,7,8,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,16.1/rA:34OOO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s7;s2s4s8;s9;s10;s13;s14;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s1;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609047 0.000000 2.320697 5.683472 0.000000 5.683497 2.320699 4.851937 0.000000 3.467972 3.556463 3.115348 3.762199 0.000000 3.556385 3.468002 3.762083 3.115393 1.544414 0.000000 2.428717 5.081684 2.474385 5.025740 1.555536 2.590609 0.000000 5.081605 2.428716 5.025625 2.474384 2.590609 1.555535 3.981094 0.000000 3.547348 5.729451 3.033183 6.060088 2.568095 3.959842 1.560752 5.148584 0.000000 5.729361 3.547320 6.059971 3.033143 3.959839 2.568096 5.148581 1.560751 6.476782 0.000000 1.402994 5.655278 1.250516 4.985490 2.519237 3.094618 1.523240 4.554029 2.512163 5.531548 0.000000 5.655214 1.402994 4.985380 1.250516 3.094642 2.519233 4.554045 1.523240 5.531563 2.512166 4.891837 0.000000 3.699617 7.229828 3.618197 7.404726 3.927734 5.145446 2.566852 6.472876 1.514755 7.684080 3.068565 6.950812 0.000000 7.229739 3.699565 7.404614 3.618138 5.145439 3.927733 6.472868 2.566851 7.684075 1.514754 6.950799 3.068579 8.970663 0.000000 4.333726 8.116272 3.897900 8.174341 4.981929 6.221225 3.647304 7.554624 2.546372 8.787909 3.715537 7.858258 1.356427 10.090745 0.000000 8.116197 4.333666 8.174242 3.897829 6.221234 4.981933 7.554632 3.647306 8.787918 2.546372 7.858264 3.715555 10.090757 1.356428 11.146864 0.000000 4.368662 3.512187 4.094752 4.335927 1.108402 2.179969 2.169316 2.780664 2.719362 4.203170 3.462228 3.408650 4.109528 5.188321 5.262124 6.367118 0.000000 3.916626 3.111393 2.849576 3.299939 1.107189 2.191464 2.178225 2.886439 2.815143 4.340631 2.726007 2.802958 4.251875 5.407232 5.087645 6.333961 1.780499 0.000000 3.512084 4.368695 4.335816 4.094768 2.179969 1.108402 2.780667 2.169314 4.203191 2.719338 3.408613 3.462222 5.188348 4.109506 6.367129 5.262101 2.560616 3.100865 0.000000 3.111317 3.916629 3.299786 2.849604 2.191465 1.107189 2.886441 2.178225 4.340620 2.815168 2.802930 2.725981 5.407225 4.251896 6.333931 5.087673 3.100866 2.522192 1.780499 0.000000 2.406703 5.696802 3.317104 5.642572 2.186994 2.781640 1.105958 4.210509 2.195269 5.168045 2.139861 5.092803 2.762653 6.523886 3.987834 7.679037 2.551485 3.090512 2.512524 3.171803 0.000000 5.696724 2.406701 5.642463 3.317102 2.781617 2.186992 4.210495 1.105959 5.168037 2.195267 5.092777 2.139863 6.523888 2.762645 7.679025 3.987828 2.512497 3.171767 2.551501 3.090511 4.366248 0.000000 4.425293 5.570962 4.032032 6.303010 2.706226 4.132884 2.166164 5.108661 1.109397 6.485014 3.453043 5.577679 2.157368 7.560455 3.258070 8.735665 2.386846 3.058172 4.305949 4.757486 2.554351 4.890004 0.000000 3.980880 5.512805 2.751562 5.828915 2.828876 4.290143 2.184910 5.348375 1.105673 6.760753 2.714148 5.421032 2.162188 7.910193 2.674116 8.917812 3.088608 2.624400 4.777289 4.549093 3.097461 5.433294 1.787163 0.000000 5.570852 4.425273 6.302882 4.032001 4.132859 2.706218 5.108636 2.166162 6.484997 1.109397 5.577642 3.453044 7.560445 2.157368 8.735642 3.258071 4.305901 4.757476 2.386811 3.058199 4.889990 2.554351 6.460392 6.940525 0.000000 5.512731 3.980853 5.828808 2.751517 4.290162 2.828885 5.348392 2.184911 6.760769 1.105673 5.421038 2.714148 7.910211 2.162187 8.917815 2.674117 4.777290 4.549133 3.088581 2.624436 5.433322 3.097461 6.940557 6.970573 1.787163 0.000000 3.821624 7.734827 4.340093 7.922708 4.303295 5.343443 2.905546 6.701474 2.228853 7.790376 3.538135 7.393923 1.101699 9.091283 2.124004 10.270659 4.386876 4.858544 5.153666 5.674353 2.657478 6.696405 2.575215 3.125816 7.510085 8.069677 0.000000 7.734730 3.821574 7.922591 4.340044 5.343418 4.303289 6.701450 2.905544 7.790357 2.228853 7.393896 3.538150 9.091270 1.101700 10.270636 2.124005 5.153619 5.674336 4.386859 4.858559 6.696386 2.657469 7.510080 8.069645 2.575216 3.125816 9.161281 0.000000 0.996814 7.135146 2.392371 5.944040 4.239445 4.243737 3.292249 5.698454 4.293553 6.250958 1.968816 6.113979 4.347572 7.747123 4.732949 8.513102 5.216473 4.513160 4.297855 3.586719 3.393970 6.423145 5.255437 4.555548 6.163420 5.872281 4.554056 8.352097 0.000000 7.135194 0.996814 5.944077 2.392372 4.243860 4.239493 5.698584 3.292249 6.251108 4.293511 6.114099 1.968817 7.747271 4.347491 8.513241 4.732847 4.298001 3.586858 5.216516 4.513177 6.423266 3.393967 6.163587 5.872426 5.255405 4.555505 8.352246 4.553977 7.565445 0.000000 4.890759 9.181764 4.752703 9.183614 5.959699 7.121877 4.542795 8.507403 3.544087 9.677160 4.525850 8.882402 2.145125 11.014499 1.095915 12.085878 6.229397 6.136929 7.163994 7.205084 4.705920 8.634141 4.176098 3.767114 9.549004 9.789889 2.469230 11.193713 5.210615 9.596646 0.000000 4.676415 7.928224 3.673015 7.957834 5.098358 6.398672 3.947501 7.649287 2.810900 8.948866 3.841982 7.737744 2.143297 10.211618 1.096898 11.193001 5.445107 4.962941 6.722987 6.436615 4.538197 7.821936 3.576478 2.479873 9.029971 9.024352 3.111304 10.434996 4.951701 8.203092 1.868981 0.000000 9.181687 4.890693 9.183517 4.752631 7.121881 5.959702 8.507406 4.542796 9.677164 3.544086 8.882406 4.525869 11.014506 2.145125 12.085875 1.095914 7.163977 7.205107 6.229374 6.136953 8.634145 4.705911 9.549021 9.789882 4.176098 3.767114 11.193730 2.469228 9.596507 5.210500 13.040886 12.119333 0.000000 7.928161 4.676359 7.957744 3.672940 6.398695 5.098367 7.649309 3.947503 8.948888 2.810900 7.737765 3.841996 10.211641 2.143297 11.193011 1.096898 6.722991 6.436665 5.445083 4.962974 7.821962 4.538193 9.030006 9.024362 3.576478 2.479873 10.435029 3.111304 8.202960 4.951603 12.119346 11.194645 1.868981 0.000000 C12H18O4 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,14,9,10,5,6,7,8,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,16.1/rA:34OOO1O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s3s7;s2s4s8;s9;s10;s13;s14;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s1;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0643845 0.2039721 0.1980138 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= 8778 NPrTT= 44346 LenC2= 7726 LenP2D= 25127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.31D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -767.558113224303 -767.485361439873 0.072751784431 -767.781237457582 -0.295876017709 -767.776482767218 0.004754690364 -767.922298809114 -0.145816041895 -767.972757215427 -0.050458406314 -767.973025021172 -0.000267805745 -767.973303775065 -0.000278753892 -767.973312788167 -0.000009013102 -767.973626574139 -0.000313785972 -767.973626670790 -0.000000096651 -767.973626698276 -0.000000027486 -767.973626837079 -0.000000138803 -767.973626852142 -0.000000015064 -767.973626852445 -0.000000000302 -767.973626852518 -0.000000000073 -767.973626852541 -0.000000000023 -767.973626853 17 7.642282151130e+02 -3.964671619032e+03 1.347148659940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203081. 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= 19306 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= 8.24D-15 1.00D-09 XBig12= 1.80D+02 7.20D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 1.15D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 3.25D-01 7.55D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 1.28D-04 1.07D-03. 52 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 9.33D-09 8.38D-06. 5 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 5.51D-13 1.09D-07. 3 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 2.34D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 468 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.151 -1.107 120.701 0.002 0.000 122.557 238.646 0.255 211.864 0.001 0.004 250.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1918.100S 2017-12-16T16:15:38.000+01:00 -18.81241 -18.81241 -18.76666 -18.76666 -10.03585 -10.03584 -9.92866 -9.92866 -9.90979 -9.90972 -9.90971 -9.90970 -9.90911 -9.90910 -9.89444 -9.89444 -1.01661 -1.01654 -0.93633 -0.93632 -0.76623 -0.74776 -0.71030 -0.68970 -0.64651 -0.61101 -0.60831 -0.57931 -0.52701 -0.51513 -0.49913 -0.49849 -0.47152 -0.45816 -0.42494 -0.42206 -0.41585 -0.41305 -0.40260 -0.40016 -0.38884 -0.37966 -0.37714 -0.35541 -0.35469 -0.34703 -0.34610 -0.33050 -0.32767 -0.32048 -0.31228 -0.30567 -0.30048 -0.29976 -0.28873 -0.27552 -0.27513 -0.23380 -0.23298 -0.22983 -0.22760 -0.05377 -0.05189 -0.02870 -0.02629 0.03676 0.03921 0.08026 0.08809 0.10183 0.10410 0.10922 0.11064 0.12256 0.12723 0.12894 0.12933 0.14306 0.14377 0.15458 0.15757 0.16005 0.16363 0.17738 0.18097 0.18775 0.19554 0.19586 0.20066 0.20957 0.21392 0.22314 0.23268 0.24586 0.24843 0.25665 0.26960 0.28299 0.28580 0.30039 0.30702 0.31368 0.31612 0.32303 0.33745 0.34317 0.34835 0.35073 0.36582 0.36894 0.38158 0.39035 0.39278 0.40518 0.40723 0.42426 0.44791 0.46012 0.46706 0.47337 0.47532 0.48691 0.50030 0.50215 0.51994 0.52189 0.53856 0.54253 0.55043 0.56795 0.57376 0.58022 0.59796 0.60592 0.62866 0.63671 0.67399 0.70304 0.73381 0.74048 0.78135 0.78868 0.80889 0.81324 0.82921 0.83056 0.84284 0.85033 0.85231 0.89295 0.92178 0.92955 0.95856 0.98038 0.99187 1.00945 1.01123 1.02838 1.04042 1.05768 1.05906 1.06653 1.10312 1.13726 1.15869 1.16752 1.17457 1.19211 1.24128 1.25398 1.26098 1.28129 1.31745 1.36822 1.40242 1.51348 1.62503 1.63543 1.71694 1.73979 22.34821 22.43340 22.44423 22.44574 22.55737 22.59419 22.62251 22.65388 22.66972 22.68254 22.68973 22.69117 41.45471 41.46506 41.54194 41.54680 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 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 H H -0.418507 -0.418507 -0.231283 -0.231282 -0.433142 -0.433146 -0.108670 -0.108665 -0.515152 -0.515152 0.163865 0.163864 -0.045126 -0.045125 -0.580690 -0.580691 0.207675 0.242136 0.207676 0.242137 0.238457 0.238455 0.211711 0.235761 0.211710 0.235763 0.217393 0.217392 0.373933 0.373933 0.215748 0.225891 0.215748 0.225891 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 O O O O C C C C C C C C C C C C -0.044574 -0.044574 -0.231283 -0.231282 0.016669 0.016667 0.129787 0.129790 -0.067680 -0.067679 0.163865 0.163864 0.172267 0.172267 -0.139052 -0.139052 0.00000 9.57435170e-06 -1.03138227e-04 -1.09119371e+00 1.76150645e+02 -1.10680395e+00 1.20700708e+02 1.91873021e-03 4.81187458e-05 1.22557376e+02 -0.0009 -0.0006 0.0002 3.4847 9.0378 11.8528 24.6388 34.6474 36.5543 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 24.6365 34.5737 36.5499 44.9140 51.2961 61.7994 66.6360 78.6654 81.9321 109.8031 159.4974 164.6289 194.2363 246.2786 247.4694 265.0142 301.4989 368.6333 374.2174 405.9427 437.7285 474.6577 493.7902 584.8335 585.0578 609.6686 611.9890 642.2363 657.6618 718.9179 724.0248 749.3120 765.9454 823.8321 904.4046 912.3859 931.7626 941.2951 952.0531 953.2265 1002.4268 1003.4055 1007.0398 1024.9286 1027.5510 1036.8486 1053.5352 1056.4176 1073.1421 1076.8171 1120.1747 1121.1452 1171.4319 1217.1367 1217.6388 1233.2422 1245.4228 1251.8588 1269.3792 1281.7407 1290.2418 1294.2702 1311.8697 1319.0966 1322.4459 1353.4147 1374.0725 1376.4628 1425.3252 1425.4373 1449.6023 1456.3025 1461.6823 1468.4431 1659.3099 1659.4470 1659.9018 1665.4436 2973.3799 2974.0806 2976.4376 2982.1461 3017.1972 3019.9870 3031.9254 3048.7451 3052.7676 3059.7702 3078.1225 3078.2472 3095.3754 3095.4104 3198.6096 3198.6399 3497.9651 3498.0647 5.5256 4.6276 6.3219 6.7802 4.5670 3.7681 3.9593 3.4356 3.4074 2.1502 3.1701 3.1436 2.3608 3.7527 3.4800 4.1521 2.7370 3.4541 2.5055 2.3567 2.0919 3.5707 2.9777 3.2374 3.5919 1.3795 1.3963 1.4300 1.4287 1.8055 3.9667 2.8891 2.9582 2.0400 1.4852 2.0996 2.1007 1.6755 1.3391 1.3834 1.1551 1.1604 4.7154 3.1600 1.7334 3.8076 2.1161 1.7562 3.1582 2.2566 2.0993 1.8596 1.3935 1.4177 1.4131 1.2210 1.4287 1.4873 1.2547 1.2365 1.2485 1.2313 1.2528 1.2861 1.2831 1.4653 1.7071 1.7153 1.1684 1.1694 1.0853 1.1079 1.1030 1.1029 5.1662 4.7473 7.1250 7.8969 1.0617 1.0628 1.0610 1.0598 1.0893 1.0862 1.0958 1.0992 1.0957 1.0997 1.0777 1.0779 1.0767 1.0768 1.1150 1.1150 1.0637 1.0637 0.0020 0.0033 0.0050 0.0081 0.0071 0.0085 0.0104 0.0125 0.0135 0.0153 0.0475 0.0502 0.0525 0.1341 0.1256 0.1718 0.1466 0.2765 0.2067 0.2288 0.2362 0.4740 0.4278 0.6524 0.7244 0.3021 0.3081 0.3475 0.3641 0.5498 1.2251 0.9557 1.0225 0.8157 0.7157 1.0298 1.0745 0.8747 0.7151 0.7406 0.6839 0.6883 2.8175 1.9558 1.0783 2.4117 1.3838 1.1548 2.1429 1.5417 1.5520 1.3772 1.1267 1.2374 1.2344 1.0941 1.3057 1.3733 1.1912 1.1969 1.2246 1.2152 1.2703 1.3185 1.3221 1.5813 1.8990 1.9148 1.3985 1.3999 1.3437 1.3843 1.3885 1.4011 8.3806 7.7024 11.5665 12.9053 5.5304 5.5387 5.5379 5.5531 5.8428 5.8369 5.9352 6.0194 6.0165 6.0658 6.0163 6.0175 6.0783 6.0788 6.7211 6.7211 7.6683 7.6688 0.0761 0.0099 3.5220 0.1078 1.2208 0.4516 0.0397 0.0002 0.1784 0.1016 0.0856 0.0229 0.1675 0.4174 0.0335 4.9971 3.9564 4.0845 0.3623 7.5841 1.3530 1.5284 27.2218 6.1120 25.6122 129.1579 0.4053 147.8580 16.0867 3.6137 86.7528 5.0169 0.0028 1.4514 8.9388 0.0700 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