Gaussian 09 GINC-KIMIK2031 CBGUSER 000270453 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:10,11,9,7,8,14,15,16,17,13,18,12,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s8;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4563.inp" -scrdir="/scratch/" chk=000270453.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 000270453 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 6 12 12 5 5 18 7 8 9 10 19 20 11 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 34 18 35 1.503 1.3579 1.212 1.2193 1.2196 1.4866 1.5373 1.5341 1.524 1.5231 1.1087 1.1135 1.5238 1.114 1.1085 1.0989 1.0958 1.0965 1.0962 1.0978 1.0965 1.0957 1.0966 1.0976 1.4976 1.4032 1.4017 1.3956 1.096 1.396 1.0953 1.402 1.0959 1.4019 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 1 1 1 7 7 8 6 6 6 10 10 19 6 6 6 11 11 21 6 6 6 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 18 18 7 8 9 8 9 9 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 121.9975 125.0311 117.5056 117.4633 106.6965 108.7099 99.5402 112.7564 113.5688 114.3204 113.0363 109.163 109.3419 110.0309 109.8318 105.1321 113.7772 108.983 108.8861 109.4606 110.0439 105.3424 111.0125 111.1106 111.7985 107.7269 106.9001 108.0931 112.0377 110.6441 111.9219 107.1823 107.7487 107.0497 112.0049 110.9579 111.2975 107.4079 107.499 107.4526 124.0222 110.1192 125.8573 117.8859 121.2787 120.8354 119.7925 119.6276 120.5799 119.7656 119.6505 120.5839 118.9269 121.001 120.0721 118.9739 121.0064 120.0196 119.1633 119.131 121.7058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 12 12 18 18 18 18 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 9 2 13 16 17 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 5 17 5 17 5 16 5 16 -62.2023 59.6651 179.5219 2.4305 -177.9785 0.159 -179.8347 -179.829 0.1773 -169.2311 -46.424 68.0873 71.4951 -165.6978 -51.1865 -60.5904 62.2167 176.728 57.8103 -64.6391 -179.0581 175.9095 53.4601 -60.9589 -52.377 -174.8264 70.7546 -46.6642 -166.5276 72.6117 -159.6911 80.4455 -40.4151 68.988 -50.8754 -171.736 61.9528 -178.5043 -59.2057 -60.3705 59.1723 178.4709 -175.6387 -56.0958 63.2028 70.1959 -169.7824 -50.1772 -167.618 -47.5963 72.0089 -52.3011 67.7206 -172.6742 178.5761 -1.4644 -1.8421 178.1173 179.9976 0.0349 0.038 -179.9248 -179.98 0.0042 -0.0217 179.9624 -0.0189 -179.9989 179.9435 -0.0365 -0.013 179.9875 -179.997 0.0035 179.9903 -0.0162 -0.0295 179.964 -179.9742 0.0322 0.0253 -179.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8838 LenP2D= 28626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00314 0.00389 0.00417 0.00458 0.00546 0.00798 0.01247 0.01602 0.01698 0.02057 0.02075 0.02089 0.02101 0.02105 0.02114 0.02116 0.02849 0.03398 0.03518 0.03887 0.04808 0.04853 0.05383 0.05419 0.05657 0.05660 0.05674 0.05698 0.06235 0.07149 0.08301 0.08642 0.08816 0.09991 0.12351 0.12436 0.15482 0.15898 0.15967 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16029 0.16068 0.16315 0.17060 0.18842 0.20362 0.21993 0.22032 0.22649 0.23238 0.24201 0.24998 0.25001 0.25087 0.25539 0.26440 0.28436 0.28823 0.29631 0.29953 0.30346 0.31113 0.31521 0.32420 0.32482 0.32761 0.32964 0.33752 0.33939 0.33955 0.34007 0.34063 0.34080 0.34115 0.34132 0.34134 0.34152 0.34177 0.34369 0.35132 0.35541 0.38480 0.41514 0.41882 0.45250 0.45658 0.46969 0.47443 0.54280 0.70257 0.95630 0.98287 RFO step: Lambda=-6.13957030D-08. 1 2 0.00118295 0.00000089 0.00000074 0.00000028 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 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 2.90898 2.61277 2.37744 2.43896 2.43941 2.81057 2.93511 2.93160 2.90572 2.92141 2.09333 2.08681 2.91665 2.08599 2.09316 2.08339 2.08558 2.08610 2.08750 2.08776 2.08784 2.08780 2.08762 2.08717 2.84324 2.68171 2.68183 2.65792 2.06788 2.65983 2.06467 2.66940 2.06518 2.66899 2.06523 2.12906 2.16650 2.05837 2.05831 1.86790 1.91781 1.76930 1.96689 1.95996 1.96858 1.99570 1.88043 1.89698 1.90565 1.90819 1.87298 2.01436 1.89545 1.86005 1.91475 1.90532 1.86797 1.93346 1.92487 1.93131 1.88818 1.88971 1.89511 1.95718 1.91462 1.95204 1.87533 1.88858 1.87256 1.95855 1.92025 1.94435 1.87693 1.88276 1.87785 2.19461 1.93945 2.14912 2.05593 2.13108 2.09617 2.10079 2.06805 2.11434 2.09723 2.07886 2.10709 2.06712 2.12933 2.08674 2.06990 2.12835 2.08493 2.07458 2.07345 2.13516 -1.11997 1.02102 3.10727 -0.01285 3.12854 0.00021 -3.14101 -3.14153 0.00045 -3.00700 -0.88530 1.13896 1.16605 -2.99542 -0.97116 -1.08028 1.04143 3.06569 0.93181 -1.22595 3.05023 3.01318 0.85542 -1.15159 -1.02816 3.09727 1.09025 -0.93895 -3.02889 1.15709 -2.92699 1.26625 -0.83095 1.11075 -0.97919 -3.07639 1.05562 3.13793 -1.06967 -1.05217 1.03014 3.10573 -3.09646 -1.01415 1.06144 1.09497 -3.09921 -1.01821 -3.04064 -0.95164 1.12936 -0.99882 1.09018 -3.11201 -3.13711 0.00140 0.00428 -3.14039 3.13775 -0.00274 -0.00083 -3.14132 -3.13773 0.00287 0.00071 3.14131 0.00013 -3.14092 3.14059 -0.00046 0.00009 3.14107 -3.14049 0.00049 -3.14050 0.00070 0.00057 -3.14142 3.14039 -0.00081 -0.00061 3.14138 -0.00005 0.00002 0.00000 0.00004 0.00004 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 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 0.00000 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 0.00000 0.00001 0.00003 0.00003 -0.00006 0.00006 0.00009 0.00007 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 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-0.00072 -0.00077 -0.00078 -0.00071 -0.00076 -0.00077 -0.00074 -0.00079 -0.00080 0.00006 0.00008 0.00009 0.00011 -0.00001 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00015 0.00006 0.00001 0.00003 0.00003 0.00013 -0.00002 -0.00002 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00017 -0.00001 -0.00001 0.00004 0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00007 0.00011 0.00000 -0.00007 0.00005 -0.00013 -0.00011 0.00005 -0.00005 0.00008 0.00000 0.00003 -0.00012 0.00005 -0.00010 0.00010 0.00002 0.00006 -0.00015 0.00007 0.00002 0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00010 0.00006 0.00003 0.00000 -0.00008 0.00001 0.00007 0.00002 -0.00009 0.00008 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-0.00056 -0.00072 -0.00072 -0.00075 -0.00082 -0.00082 -0.00085 -0.00105 -0.00101 -0.00108 -0.00098 -0.00094 -0.00101 -0.00087 -0.00083 -0.00090 -0.00019 -0.00019 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.90883 2.61283 2.37747 2.43903 2.43948 2.81064 2.93515 2.93167 2.90583 2.92144 2.09331 2.08680 2.91666 2.08599 2.09315 2.08336 2.08558 2.08604 2.08744 2.08775 2.08779 2.08775 2.08759 2.08710 2.84307 2.68169 2.68179 2.65796 2.06789 2.65989 2.06468 2.66934 2.06514 2.66892 2.06519 2.12898 2.16652 2.05836 2.05831 1.86786 1.91809 1.76928 1.96677 1.96000 1.96847 1.99563 1.88053 1.89686 1.90578 1.90807 1.87307 2.01436 1.89554 1.85990 1.91469 1.90533 1.86808 1.93339 1.92493 1.93134 1.88818 1.88967 1.89512 1.95726 1.91457 1.95198 1.87531 1.88859 1.87259 1.95857 1.92023 1.94429 1.87696 1.88281 1.87783 2.19440 1.93958 2.14920 2.05596 2.13099 2.09624 2.10078 2.06797 2.11444 2.09722 2.07882 2.10714 2.06699 2.12941 2.08678 2.06977 2.12846 2.08496 2.07448 2.07334 2.13537 -1.12047 1.02052 3.10676 -0.01339 3.12816 0.00010 -3.14111 -3.14157 0.00041 -3.00849 -0.88659 1.13777 1.16431 -2.99696 -0.97261 -1.08180 1.04011 3.06446 0.93095 -1.22680 3.04927 3.01238 0.85463 -1.15248 -1.02910 3.09633 1.08922 -0.93953 -3.02947 1.15645 -2.92753 1.26572 -0.83155 1.11044 -0.97950 -3.07677 1.05509 3.13740 -1.07023 -1.05289 1.02943 3.10498 -3.09729 -1.01497 1.06058 1.09393 -3.10022 -1.01929 -3.04162 -0.95258 1.12835 -0.99969 1.08934 -3.11291 -3.13730 0.00121 0.00425 -3.14043 3.13773 -0.00278 -0.00084 -3.14135 -3.13772 0.00286 0.00073 3.14130 0.00013 -3.14091 3.14061 -0.00043 0.00009 3.14106 -3.14047 0.00050 -3.14049 0.00071 0.00057 -3.14141 3.14037 -0.00082 -0.00061 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.004372 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.430926e-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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 6 12 12 5 5 18 7 8 9 10 19 20 11 21 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 18 34 18 35 1.5394 1.3826 1.2581 1.2906 1.2909 1.4873 1.5532 1.5513 1.5376 1.5459 1.1077 1.1043 1.5434 1.1039 1.1077 1.1025 1.1036 1.1039 1.1047 1.1048 1.1048 1.1048 1.1047 1.1045 1.5046 1.4191 1.4192 1.4065 1.0943 1.4075 1.0926 1.4126 1.0928 1.4124 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 1 1 1 7 7 8 6 6 6 10 10 19 6 6 6 11 11 21 6 6 6 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 18 18 7 8 9 8 9 9 10 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 13 13 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 121.9862 124.1315 117.9359 117.9326 107.0229 109.8824 101.3737 112.6945 112.2974 112.7915 114.3451 107.7408 108.689 109.1855 109.3312 107.314 115.4143 108.6016 106.5729 109.7069 109.167 107.0269 110.779 110.2871 110.6556 108.1849 108.2723 108.5819 112.1383 109.6994 111.8435 107.4485 108.2079 107.29 112.2167 110.0223 111.4029 107.5402 107.8739 107.5929 125.7421 111.1225 123.1354 117.7961 122.1018 120.1018 120.3666 118.4906 121.1428 120.1623 119.1102 120.7275 118.4372 122.0013 119.5615 118.5967 121.9453 119.4579 118.8645 118.8001 122.3354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 6 6 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 2 2 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 12 12 18 18 18 18 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 9 2 13 16 17 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 5 17 5 17 5 16 5 -64.1697 58.5001 178.0336 -0.7362 179.2522 0.0119 -179.9664 -179.9961 0.0255 -172.2887 -50.7237 65.2579 66.81 -171.625 -55.6434 -61.8953 59.6697 175.6512 53.3889 -70.2415 174.7651 172.6425 49.0121 -65.9813 -58.9093 177.4603 62.4669 -53.7981 -173.5427 66.2965 -167.7043 72.551 -47.6097 63.6411 -56.1035 -176.2643 60.4826 179.7904 -61.2873 -60.2848 59.0229 177.9453 -177.4141 -58.1064 60.8159 62.7373 -177.5717 -58.3391 -174.2159 -54.5249 64.7076 -57.2285 62.4625 -178.3049 -179.7434 0.0803 0.2454 -179.9309 179.7799 -0.1572 -0.0474 -179.9845 -179.7788 0.1643 0.0409 179.984 0.0073 -179.9617 179.9427 -0.0263 0.0052 179.97 -179.9369 0.0279 -179.9372 0.0404 0.0326 -179.9898 179.9309 -0.0467 -0.0349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 AuxInfo=1/0/N:10,11,9,7,8,14,15,16,17,13,18,12,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s8;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270383 0.000000 7.199196 6.998826 0.000000 6.822436 7.313821 2.163627 0.000000 6.376235 6.519692 1.219305 1.219584 0.000000 1.502986 2.845721 8.688091 8.309570 7.878542 0.000000 2.439280 2.962682 9.196994 8.982458 8.471388 1.537347 0.000000 2.468099 2.991127 9.176846 8.976597 8.459237 1.534059 2.557593 0.000000 2.311018 4.252602 9.237605 8.503298 8.285306 1.523998 2.561179 2.569355 0.000000 3.818643 4.329176 10.717714 10.448836 9.976136 2.552639 1.523133 3.184729 3.084747 0.000000 2.962395 3.773749 8.966055 8.638391 8.209679 2.561293 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2.556587 3.081691 3.090651 3.716410 4.579482 3.548043 0.000000 2.382160 2.432268 5.020494 5.019174 4.283920 3.853318 4.412521 4.461040 4.708220 5.948423 4.590175 1.504578 0.000000 3.684754 2.861172 4.181208 4.804015 3.780208 5.047758 5.427091 5.458752 6.056117 6.945688 5.573784 2.503788 1.419100 0.000000 2.758392 3.710753 4.806454 4.180927 3.781754 4.285398 5.013090 5.099911 4.691637 6.510204 5.036781 2.558755 1.419164 2.459270 0.000000 4.833702 4.267367 2.775537 3.653406 2.497164 6.289008 6.707828 6.760286 7.140273 8.244578 6.729446 3.807020 2.451565 1.406509 2.841935 0.000000 4.165903 4.881138 3.652454 2.774102 2.496153 5.691318 6.375457 6.472191 6.018778 7.879116 6.288925 3.842997 2.449986 2.838128 1.407520 2.474757 0.000000 4.996748 5.075724 2.382512 2.382670 1.487292 6.530843 7.086425 7.167324 7.098195 8.628380 7.012454 4.300475 2.796629 2.421957 2.424648 1.412583 1.412369 0.000000 2.606834 3.532479 8.984262 8.646653 8.166738 2.165190 1.107745 3.513671 2.782540 2.177750 4.762378 3.242561 4.309706 5.358684 4.723382 6.520142 6.005551 6.770255 0.000000 2.744213 2.445406 8.991145 9.044773 8.349035 2.175102 1.104293 2.780423 3.505479 2.177073 4.196158 2.811002 4.188580 4.962141 5.067625 6.302114 6.386074 6.887640 1.781762 0.000000 2.838369 2.431680 9.166041 9.245457 8.535027 2.172011 2.728510 1.103856 3.508952 3.427351 2.179375 2.893770 4.324202 5.082627 5.237325 6.447847 6.571280 7.062959 3.710096 2.466829 0.000000 3.464022 4.011166 10.487834 10.255776 9.712468 2.147976 2.832971 1.107654 2.794861 2.863324 2.175234 4.127329 5.529336 6.532918 6.124495 7.848685 7.510158 8.248450 3.842008 3.164827 1.778048 0.000000 2.546714 4.682403 9.192626 8.313476 8.139317 2.186918 3.516088 2.863279 1.102483 4.187753 2.836532 3.870645 4.643671 6.018033 4.431717 6.994393 5.677919 6.825027 3.723896 4.330087 3.861549 3.229661 0.000000 3.376293 5.123000 10.565841 9.824129 9.568509 2.181548 2.922791 2.796866 1.103644 2.916678 3.423562 4.639573 5.743976 7.056822 5.788774 8.188988 7.118279 8.189748 3.300942 3.909284 3.790903 2.566792 1.786884 0.000000 2.658347 4.769526 9.356223 8.479824 8.305159 2.186434 2.731781 3.528692 1.103915 3.334955 4.161067 3.986233 4.791080 6.161377 4.595960 7.149032 5.844820 6.989123 2.495185 3.740633 4.339391 3.775242 1.788091 1.792519 0.000000 4.236759 5.266998 11.333478 10.864803 10.460059 2.897531 2.212985 3.629539 2.840879 1.104655 4.921661 5.163287 6.444784 7.572409 6.792578 8.811482 8.147021 9.038585 2.547893 3.111533 4.133018 3.181163 3.906177 2.376664 2.913356 0.000000 4.664487 4.939623 11.245016 11.089749 10.524586 3.546078 2.182194 4.176707 4.123371 1.104797 5.684638 5.169286 6.486105 7.367176 7.109867 8.649698 8.430524 9.097474 2.503112 2.497728 4.218000 3.873355 5.202609 3.946921 4.140228 1.781213 0.000000 4.318226 4.602751 11.335820 11.181927 10.600166 2.899267 2.209440 2.914594 3.548968 1.104839 4.365742 4.898700 6.360320 7.292806 7.033225 8.647557 8.428721 9.123698 3.110953 2.547493 3.054889 2.305650 4.483649 3.164795 4.031782 1.789871 1.779551 0.000000 3.425884 4.656173 9.681802 9.139112 8.789225 2.932121 4.394370 2.211850 2.865858 4.927103 1.104815 4.250149 5.175319 6.292729 5.348618 7.360597 6.566396 7.454493 5.070899 4.841467 3.112193 2.527277 2.319478 3.019802 3.908493 4.938830 6.011456 4.693798 0.000000 4.018612 4.279032 9.782902 9.641832 9.082562 3.555522 4.762003 2.184065 4.143629 5.279205 1.104722 4.327042 5.363617 6.171886 5.929721 7.328729 7.124672 7.725029 5.647870 4.831482 2.483398 2.527963 3.877672 4.270101 5.204203 5.608562 6.263521 4.773812 1.782328 0.000000 2.687097 3.352787 8.149001 7.885595 7.373160 2.886530 4.284253 2.201410 3.488669 5.254287 1.104484 2.984093 3.764504 4.696720 4.186456 5.765513 5.355044 6.020554 4.908958 4.387150 2.569176 3.104780 3.046400 4.060978 4.368295 5.570046 6.220484 5.106772 1.785931 1.782660 0.000000 4.021369 2.506860 4.861147 5.786158 4.676706 5.173567 5.392145 5.391924 6.382954 6.836954 5.635335 2.668379 2.166283 1.094275 3.439713 2.183501 3.932001 3.426857 5.462609 4.730547 4.808611 6.422631 6.454750 7.299314 6.582383 7.592433 7.185533 7.079031 6.492854 6.095844 4.851999 0.000000 2.394499 4.022768 5.782581 4.851951 4.671350 3.787247 4.645471 4.745492 3.877098 6.047751 4.672301 2.768815 2.171728 3.442509 1.092577 3.934315 2.178613 3.424656 4.320334 4.934592 5.103701 5.682450 3.546324 4.973396 3.712237 6.170652 6.725119 6.612663 4.787151 5.666984 3.955063 4.328806 0.000000 5.821914 4.948063 2.429771 3.974234 2.692817 7.228924 7.566086 7.609182 8.162731 9.083381 7.584058 4.693951 3.454570 2.191280 3.934335 1.092844 3.453307 2.170927 7.405229 7.053899 7.188704 8.691899 8.039712 9.193491 8.191580 9.717118 9.427475 9.448139 8.279660 8.091346 6.618069 2.551598 5.026839 0.000000 4.835056 5.859285 3.970761 2.425416 2.689439 6.303155 7.045987 7.158186 6.387023 8.497528 6.891137 4.746021 3.453264 3.930520 2.191639 3.452626 1.092873 2.169639 6.600157 7.186172 7.383125 8.152457 5.952044 7.471879 6.118013 8.643276 9.074315 9.096480 7.013778 7.766658 5.984578 5.024584 2.544056 4.335230 0.000000 1.0544385 0.1600948 0.1560703 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8780 LenP2D= 28331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.07D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.536391040634 -859.596006794087 -0.059615753453 -857.220246840536 2.375759953551 -859.848361600067 -2.628114759531 -859.922175565969 -0.073813965902 -859.817955294823 0.104220271146 -860.047743077531 -0.229787782708 -860.059427436872 -0.011684359341 -860.060716279824 -0.001288842952 -860.062631433887 -0.001915154062 -860.062715900594 -0.000084466707 -860.062724743046 -0.000008842452 -860.063024885412 -0.000300142366 -860.062974226574 0.000050658839 -860.063032049404 -0.000057822830 -860.063034957651 -0.000002908248 -860.063035049558 -0.000000091907 -860.063035081492 -0.000000031934 -860.063035093997 -0.000000012505 -860.063035096117 -0.000000002120 -860.063035096413 -0.000000000296 -860.063035096428 -0.000000000015 -860.063035096 22 8.571075423101e+02 -4.636707485166e+03 1.605286702905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08397526e+00 2.85202589e-01 1.90026112e-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 35 8 8 8 8 7 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 1 -0.004978254 0.015557141 0.010562935 0.016061561 -0.052984282 -0.042247057 -0.058743691 -0.059063897 -0.048816924 -0.025086064 0.072266811 0.058623679 0.069781184 -0.010961000 -0.008133634 -0.003572720 -0.004019055 0.004170469 -0.003886978 -0.011751480 -0.001636148 0.005543972 -0.009084080 -0.009453985 0.007417397 0.006553978 0.002173520 0.006193335 -0.002126968 0.002869330 -0.000859982 0.005322817 -0.003666456 -0.024893230 0.034512512 0.028232593 0.010642074 -0.005080583 -0.003923674 0.000451186 -0.007608390 -0.006081194 0.004051729 0.008731809 0.007084990 -0.010483228 -0.007455627 -0.006219634 -0.006093697 0.009556662 0.007816949 0.006539963 -0.001166049 -0.000851122 0.000812853 0.003134501 0.001057401 0.002932284 0.005477431 0.002193375 0.001552729 0.004003779 0.004907168 -0.000712032 0.001499102 0.002051696 -0.001009532 0.001274515 -0.002754848 0.005677366 0.001431949 -0.000071086 -0.001062634 -0.003537092 0.004120738 0.001778837 0.003913116 0.003956697 0.000938853 -0.004239220 0.001572047 0.003027319 0.000586952 -0.004647419 0.002258038 0.005233071 0.002338488 0.001372333 0.000015199 -0.004993820 -0.004801698 0.000291205 0.000014799 0.001024817 0.001207606 0.001063522 -0.001187217 -0.001745024 -0.001453510 0.000090651 0.001823114 0.001465354 -0.000777527 -0.001570524 -0.001325241 0.072266811 0.017811139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.083682376507 -860.083726939726 -0.000044563219 -860.083862149570 -0.000135209843 -860.083856444097 0.000005705473 -860.083862838481 -0.000006394384 -860.083862808782 0.000000029700 -860.083862942319 -0.000000133537 -860.083863022060 -0.000000079741 -860.083863025200 -0.000000003140 -860.083863025241 -0.000000000041 -860.083863025293 -0.000000000052 -860.083863025284 0.000000000009 -860.083863025 12 8.559958762960e+02 -4.592283086598e+03 1.583858745689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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|35 H 1S|2S 1.13239 0.85926 0.94366 0.92905 1.02506 1.18741 1.20243 0.24879 0.38879 0.40821 1.13252 0.85915 0.97343 0.86322 1.28767 1.04968 1.03982 0.41621 0.30688 0.32586 1.13277 0.85882 0.99208 0.93094 1.19000 1.04429 1.05002 0.35206 0.31647 0.33456 1.13277 0.85882 0.99199 0.93057 1.33371 0.96883 0.98205 0.43014 0.27619 0.29826 1.15967 0.83046 0.89547 0.64616 1.00412 0.94991 0.95280 0.17396 0.15940 0.20068 1.17465 0.81384 0.75562 0.47813 0.61833 0.91547 0.91617 -0.03614 -0.04808 -0.02154 1.17428 0.81420 0.72252 0.64641 0.87210 0.87318 0.92200 0.07071 0.13441 0.18698 1.17426 0.81422 0.72254 0.64345 0.90659 0.90769 0.85696 0.17201 0.13361 0.09214 1.17421 0.81425 0.72409 0.72199 0.92651 0.89284 0.90476 0.22754 0.18194 0.20925 1.17424 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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 35 O O O O N 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 H -0.325038 -0.254447 -0.201993 -0.203318 0.027360 0.433555 -0.416795 -0.423460 -0.777374 -0.725907 -0.711411 0.211088 0.218801 -0.323356 -0.315119 -0.351920 -0.345491 0.387018 0.212007 0.254613 0.254632 0.208650 0.238517 0.218426 0.227953 0.224339 0.225167 0.223642 0.217895 0.221373 0.228722 0.282089 0.281195 0.290221 0.288366 0.00000 2.35437249e+00 3.14607811e-01 2.46854071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9842 0.7997 0.6274 6.0699 -127.8111 -106.6556 -106.3626 5.8511 6.3983 -1.0400 -14.2013 6.9542 7.2472 5.8511 6.3983 -1.0400 220.3561 -5.2488 -5.9942 -18.2718 -12.4767 -18.5251 -15.4866 -0.9126 0.6201 -3.1141 -8737.1979 -794.9646 -722.9013 63.3292 156.4524 -2.4330 -24.6543 43.8649 -30.4298 -1397.1046 -1378.7651 -251.1554 -60.6605 41.1099 14.6745 0 -860.083863 2.993E-9 2.651E-5 -10.5583353,5.1702539,5.3880814,4.3501332,4.7569497,-0.7732313 C01 [X(C13H17N1O4)] 2.3543725 0.3146078 0.2468541 @ 0.000084448 0.000018738 -0.000001087 0.000035849 0.000009404 0.000007622 -0.000023273 -0.000024284 -0.000028507 -0.000010873 0.000043136 0.000014226 0.000035651 -0.000003668 -0.000003436 -0.000070684 -0.000023222 -0.000004475 -0.000020854 -0.000015182 0.000023131 0.000027256 -0.000012629 -0.000017299 0.000005922 0.000030413 0.000030321 0.000028630 0.000024002 0.000007970 -0.000011784 0.000021129 -0.000019010 -0.000121802 -0.000005117 0.000030689 0.000024853 -0.000016980 -0.000014184 0.000009327 0.000008171 0.000014216 0.000031660 -0.000018763 -0.000027135 -0.000067848 -0.000008161 -0.000001349 -0.000070828 0.000030829 0.000014410 0.000095263 -0.000003883 -0.000014785 0.000000759 0.000004256 0.000005437 0.000005104 0.000009487 0.000011167 -0.000005368 -0.000012396 0.000002630 -0.000001333 -0.000011145 0.000007438 0.000002637 -0.000011004 -0.000009015 -0.000006495 0.000009651 -0.000001279 0.000002183 0.000022527 -0.000024615 -0.000006666 -0.000012722 -0.000011589 -0.000008140 0.000013688 0.000015791 -0.000010124 -0.000002523 0.000023012 -0.000001184 -0.000030474 -0.000021563 -0.000001986 -0.000016898 0.000006375 0.000026841 -0.000019551 -0.000006971 0.000015903 -0.000004886 0.000009742 0.000005705 0.000003421 -0.000010325 0.000004677 0.000004770 0.000013376 -0.000003421 -0.000000133 -0.000020929 234.14339999999987 AuxInfo=1/0/N:10,11,9,7,8,14,15,16,17,13,18,12,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s8;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000270453 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:10,11,9,7,8,14,15,16,17,13,18,12,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s8;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21084.inp" -scrdir="/scratch/" chk=000270453-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 000270453 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 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| 0.000265 0.000054 0.070487 0.020876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.379896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.3446035500 214 500 214 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 35 35 35 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 0 234.14339999999987 AuxInfo=1/0/N:10,11,9,7,8,14,15,16,17,13,18,12,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s8;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350870 0.000000 7.327713 7.039911 0.000000 6.938663 7.397525 2.280740 0.000000 6.449424 6.533998 1.290644 1.290881 0.000000 1.539368 2.946748 8.847442 8.465371 7.987799 0.000000 2.486359 3.120715 9.313707 9.095196 8.540113 1.553194 0.000000 2.529946 3.064116 9.391787 9.201803 8.630127 1.551336 2.584245 0.000000 2.380664 4.379066 9.476943 8.729019 8.470668 1.537638 2.566909 2.572757 0.000000 3.903182 4.467954 10.858607 10.604726 10.079030 2.604230 1.545944 3.197373 3.132779 0.000000 3.020661 3.747016 9.186019 8.892585 8.396215 2.616092 3.983942 1.543424 3.131209 4.663075 0.000000 1.382619 1.258089 6.483865 6.502617 5.787680 2.556587 3.081691 3.090651 3.716410 4.579483 3.548042 0.000000 2.382160 2.432267 5.020494 5.019174 4.283920 3.853317 4.412520 4.461041 4.708220 5.948423 4.590175 1.504577 0.000000 3.684754 2.861172 4.181208 4.804014 3.780208 5.047758 5.427092 5.458753 6.056117 6.945689 5.573784 2.503788 1.419100 0.000000 2.758392 3.710752 4.806454 4.180927 3.781754 4.285398 5.013090 5.099911 4.691636 6.510204 5.036781 2.558755 1.419165 2.459270 0.000000 4.833703 4.267367 2.775536 3.653406 2.497163 6.289009 6.707828 6.760287 7.140274 8.244579 6.729447 3.807020 2.451565 1.406509 2.841936 0.000000 4.165903 4.881138 3.652454 2.774102 2.496152 5.691318 6.375457 6.472192 6.018779 7.879117 6.288925 3.842997 2.449987 2.838128 1.407520 2.474757 0.000000 4.996748 5.075723 2.382512 2.382670 1.487292 6.530842 7.086425 7.167325 7.098195 8.628380 7.012454 4.300475 2.796629 2.421956 2.424648 1.412582 1.412369 0.000000 2.606834 3.532479 8.984262 8.646652 8.166737 2.165189 1.107745 3.513671 2.782541 2.177751 4.762378 3.242561 4.309705 5.358683 4.723381 6.520141 6.005551 6.770255 0.000000 2.744213 2.445407 8.991145 9.044773 8.349034 2.175102 1.104291 2.780423 3.505478 2.177073 4.196158 2.811003 4.188579 4.962141 5.067625 6.302114 6.386074 6.887640 1.781761 0.000000 2.838369 2.431680 9.166041 9.245457 8.535027 2.172012 2.728510 1.103856 3.508953 3.427351 2.179375 2.893770 4.324201 5.082627 5.237325 6.447847 6.571280 7.062958 3.710096 2.466829 0.000000 3.464022 4.011166 10.487834 10.255776 9.712468 2.147976 2.832970 1.107654 2.794861 2.863323 2.175234 4.127329 5.529336 6.532918 6.124495 7.848685 7.510159 8.248449 3.842008 3.164826 1.778049 0.000000 2.546714 4.682402 9.192625 8.313476 8.139317 2.186917 3.516088 2.863279 1.102482 4.187753 2.836531 3.870645 4.643671 6.018033 4.431716 6.994393 5.677919 6.825028 3.723895 4.330087 3.861549 3.229661 0.000000 3.376293 5.122999 10.565841 9.824129 9.568509 2.181548 2.922791 2.796866 1.103644 2.916678 3.423562 4.639573 5.743976 7.056822 5.788774 8.188988 7.118280 8.189748 3.300942 3.909283 3.790903 2.566792 1.786884 0.000000 2.658347 4.769526 9.356223 8.479824 8.305159 2.186434 2.731782 3.528693 1.103916 3.334955 4.161067 3.986233 4.791080 6.161377 4.595960 7.149032 5.844820 6.989123 2.495184 3.740632 4.339392 3.775242 1.788091 1.792519 0.000000 4.236758 5.266998 11.333477 10.864802 10.460058 2.897530 2.212985 3.629538 2.840879 1.104655 4.921661 5.163287 6.444783 7.572409 6.792577 8.811482 8.147021 9.038585 2.547893 3.111532 4.133018 3.181162 3.906177 2.376663 2.913355 0.000000 4.664487 4.939623 11.245015 11.089748 10.524586 3.546078 2.182193 4.176707 4.123371 1.104797 5.684637 5.169286 6.486104 7.367176 7.109867 8.649698 8.430524 9.097473 2.503112 2.497728 4.218000 3.873354 5.202609 3.946921 4.140227 1.781213 0.000000 4.318226 4.602752 11.335821 11.181927 10.600166 2.899268 2.209441 2.914594 3.548968 1.104838 4.365741 4.898700 6.360320 7.292807 7.033225 8.647557 8.428722 9.123698 3.110953 2.547493 3.054890 2.305650 4.483649 3.164795 4.031782 1.789871 1.779551 0.000000 3.425884 4.656173 9.681801 9.139111 8.789224 2.932121 4.394369 2.211850 2.865857 4.927103 1.104815 4.250148 5.175319 6.292729 5.348617 7.360597 6.566396 7.454492 5.070898 4.841466 3.112193 2.527278 2.319478 3.019802 3.908493 4.938829 6.011456 4.693798 0.000000 4.018612 4.279032 9.782902 9.641833 9.082562 3.555522 4.762003 2.184065 4.143629 5.279205 1.104722 4.327042 5.363617 6.171887 5.929721 7.328730 7.124673 7.725029 5.647870 4.831482 2.483399 2.527963 3.877672 4.270101 5.204203 5.608561 6.263521 4.773812 1.782328 0.000000 2.687097 3.352787 8.149000 7.885595 7.373160 2.886531 4.284253 2.201411 3.488669 5.254287 1.104484 2.984093 3.764505 4.696720 4.186456 5.765514 5.355044 6.020554 4.908958 4.387150 2.569176 3.104780 3.046400 4.060978 4.368296 5.570046 6.220484 5.106772 1.785931 1.782661 0.000000 4.021370 2.506860 4.861147 5.786159 4.676706 5.173567 5.392145 5.391925 6.382954 6.836955 5.635335 2.668379 2.166283 1.094276 3.439714 2.183502 3.932002 3.426857 5.462609 4.730548 4.808611 6.422631 6.454751 7.299314 6.582384 7.592433 7.185533 7.079032 6.492854 6.095845 4.852000 0.000000 2.394498 4.022767 5.782580 4.851951 4.671349 3.787247 4.645472 4.745492 3.877098 6.047751 4.672300 2.768815 2.171728 3.442509 1.092576 3.934315 2.178613 3.424656 4.320334 4.934592 5.103701 5.682450 3.546324 4.973396 3.712237 6.170651 6.725119 6.612663 4.787150 5.666984 3.955063 4.328806 0.000000 5.821914 4.948063 2.429771 3.974235 2.692818 7.228924 7.566086 7.609182 8.162732 9.083381 7.584058 4.693951 3.454571 2.191280 3.934336 1.092844 3.453308 2.170927 7.405229 7.053900 7.188703 8.691899 8.039713 9.193491 8.191581 9.717117 9.427475 9.448139 8.279659 8.091347 6.618070 2.551598 5.026840 0.000000 4.835056 5.859285 3.970761 2.425415 2.689438 6.303155 7.045987 7.158186 6.387024 8.497529 6.891137 4.746021 3.453264 3.930520 2.191639 3.452626 1.092872 2.169640 6.600157 7.186172 7.383125 8.152457 5.952044 7.471879 6.118013 8.643276 9.074315 9.096481 7.013777 7.766658 5.984578 5.024584 2.544056 4.335231 0.000000 C13H17NO4 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 0 234.14339999999987 AuxInfo=1/0/N:10,11,9,7,8,14,15,16,17,13,18,12,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:35OO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s8;s1s2;s12;s13;s13;s14;s15;s5s16s17;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0544386 0.1600948 0.1560703 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= 10153 NPrTT= 51789 LenC2= 8780 LenP2D= 28331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.07D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.541902326380 -859.601191404311 -0.059289077931 -857.250220633390 2.350970770921 -859.838478351103 -2.588257717713 -859.900209868614 -0.061731517511 -859.875407924267 0.024801944347 -860.032047672953 -0.156639748686 -860.045991051456 -0.013943378503 -860.076071225366 -0.030080173910 -860.083333523479 -0.007262298113 -860.083627633863 -0.000294110384 -860.083670025713 -0.000042391850 -860.083848491031 -0.000178465318 -860.083810209330 0.000038281701 -860.083852578172 -0.000042368842 -860.083854860508 -0.000002282336 -860.083854923332 -0.000000062824 -860.083854914946 0.000000008386 -860.083854969714 -0.000000054768 -860.083854971000 -0.000000001286 -860.083854971201 -0.000000000201 -860.083854971253 -0.000000000053 -860.083854971 22 8.559958330571e+02 -4.592282942296e+03 1.583858650718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605951. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 5.02D+02 1.41D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 6.04D+02 6.03D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.51D+00 1.43D-01. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.16D-03 4.74D-03. 66 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.10D-07 2.95D-05. 12 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 1.49D-11 7.77D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 3.88D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.660 2.208 158.326 1.577 -6.965 104.770 409.315 4.526 400.359 -1.405 -34.479 156.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2389.100S 2018-03-17T00:14:12.000+01:00 -18.81296 -18.80721 -18.80715 -18.77023 -14.21760 -10.04381 -9.98711 -9.98248 -9.95585 -9.94709 -9.94684 -9.94340 -9.94223 -9.90459 -9.90375 -9.89885 -9.89661 -9.89132 -1.11646 -1.01314 -0.96124 -0.93957 -0.82753 -0.76524 -0.74878 -0.71578 -0.68983 -0.67221 -0.65922 -0.60680 -0.58727 -0.57694 -0.56329 -0.54255 -0.51274 -0.48894 -0.47516 -0.46166 -0.45660 -0.43601 -0.43198 -0.42827 -0.41574 -0.41215 -0.41123 -0.41003 -0.39098 -0.37943 -0.36237 -0.36024 -0.35587 -0.35030 -0.34577 -0.33851 -0.33366 -0.32687 -0.31097 -0.30277 -0.29676 -0.28864 -0.27641 -0.26730 -0.26588 -0.26294 -0.26049 -0.24495 -0.23528 -0.14897 -0.09098 -0.07257 -0.01146 0.02861 0.05066 0.06984 0.08111 0.08311 0.09343 0.09902 0.10676 0.11645 0.12209 0.12540 0.13039 0.13241 0.13590 0.13943 0.14335 0.15030 0.15629 0.16261 0.16665 0.17285 0.17985 0.18878 0.19163 0.19342 0.20036 0.20574 0.20778 0.21207 0.22067 0.23599 0.24243 0.24836 0.25172 0.26211 0.27313 0.27876 0.28689 0.30236 0.30478 0.30618 0.31170 0.31949 0.32180 0.32727 0.33575 0.34440 0.34634 0.36382 0.36475 0.36803 0.37203 0.38229 0.38746 0.39539 0.40629 0.40878 0.41517 0.43727 0.44025 0.45499 0.46107 0.47010 0.48879 0.49586 0.50619 0.51819 0.52460 0.53731 0.54464 0.55414 0.56604 0.58334 0.59363 0.60555 0.61849 0.63853 0.66538 0.67124 0.67806 0.69198 0.72544 0.74659 0.75989 0.80977 0.82802 0.84777 0.86786 0.88116 0.89040 0.89863 0.90575 0.91609 0.93289 0.94580 0.96739 0.99677 1.00490 1.01830 1.03528 1.04629 1.05515 1.06296 1.08020 1.09234 1.10900 1.11808 1.14588 1.16317 1.18193 1.18772 1.20762 1.21961 1.23028 1.26628 1.31395 1.33640 1.36308 1.36773 1.37977 1.44604 1.53747 1.70087 1.73620 1.81539 22.24286 22.46191 22.46668 22.54175 22.55843 22.57827 22.60491 22.62918 22.63630 22.65629 22.66253 22.69126 22.74425 31.33488 41.44215 41.54348 41.54720 41.56738 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 35 O O O O N 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 H -0.325076 -0.254444 -0.202002 -0.203321 0.027351 0.433741 -0.416873 -0.423680 -0.777404 -0.725884 -0.711246 0.211074 0.218812 -0.323319 -0.315249 -0.351840 -0.345556 0.387027 0.212011 0.254615 0.254669 0.208677 0.238512 0.218430 0.227954 0.224347 0.225166 0.223644 0.217862 0.221353 0.228684 0.282082 0.281297 0.290218 0.288368 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 N C C C C C C C C C C C C C -0.325076 -0.254444 -0.202002 -0.203321 0.027351 0.433741 0.049754 0.039666 -0.092508 -0.052727 -0.043347 0.211074 0.218812 -0.041237 -0.033953 -0.061623 -0.057188 0.387027 0.00000 -2.35024271e+00 4.17002918e-01 -6.78229191e-02 2.49659688e+02 2.20801832e+00 1.58325712e+02 1.57743754e+00 -6.96482212e+00 1.04770103e+02 -11.2805 -6.3340 -0.0004 0.0003 0.0007 4.7438 27.8921 29.6958 55.1779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8407 29.5142 55.1014 66.2317 69.2621 88.9170 98.8359 122.0612 148.4597 190.6778 199.3927 222.3641 233.5168 246.4163 259.7477 278.2129 286.6975 327.8702 348.2986 378.6381 404.2389 410.0549 452.1097 479.3998 491.4671 519.6500 544.6184 623.4119 651.8897 671.5860 685.9850 701.8125 764.7059 766.3692 772.8803 788.7431 806.8230 835.9403 864.4578 888.6011 889.6736 963.9537 1004.3167 1004.6575 1009.0295 1012.2512 1015.3380 1045.0671 1068.0442 1077.9006 1078.9163 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1.0475 1.0505 1.0485 1.0652 1.0602 9.4342 6.5961 8.9506 1.0362 1.0359 1.0621 1.0573 1.0419 1.0985 1.0979 1.0988 1.0989 1.1008 1.1004 1.0996 1.0990 1.0899 1.0889 1.0958 1.0972 0.0020 0.0028 0.0052 0.0135 0.0108 0.0323 0.0140 0.0286 0.0273 0.0254 0.1168 0.0664 0.1042 0.0704 0.0553 0.1352 0.2780 0.2115 0.1781 0.4140 0.2791 0.2872 0.4547 0.5211 0.9604 0.9910 0.5115 1.6301 1.5535 1.5260 1.0891 1.4618 0.9708 0.7770 1.8067 0.5359 0.8924 1.4379 0.5479 0.7843 0.8036 0.8655 1.0971 1.1066 0.9789 0.8243 0.9657 1.4113 2.1675 1.2855 1.4782 2.2621 0.9623 1.5298 1.0016 2.4696 2.1644 3.0329 3.3321 1.2378 1.2360 1.6135 1.6075 1.4954 8.5055 1.4384 1.3784 1.3805 9.2474 5.5204 1.3415 1.3373 1.5624 2.3549 1.3487 1.3621 1.3633 1.3943 1.3919 13.9558 10.0470 13.6822 5.4434 5.4468 5.6085 5.5897 5.5246 6.0465 6.0561 6.1405 6.1489 6.1828 6.1821 6.2125 6.2373 6.4319 6.4707 6.5599 6.5928 0.0050 0.0002 0.0571 0.0329 0.0279 5.6429 0.2355 0.6816 1.5194 0.4128 4.7160 1.4208 1.7371 0.8598 0.7715 1.0750 3.4898 5.8338 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