Gaussian 09 GINC-KIMIK2080 CBGUSER 000270221 EM64L-G09RevD.01 17-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 250.18739999999985 0 1 AuxInfo=1/0/N:17,18,8,10,5,9,16,19,15,20,12,13,14,4,6,7,11,3,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1NC3CC3C3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s6;s8s9;s1s7;s7;s11;s13;s12s14;s14;s12;s13;s3s16;s2s3;s5;s5;s8;s8;s9;s9;s10;s10;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15787.inp" -scrdir="/scratch/" chk=000270221.chk nprocshared=4 mem=3GB #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 000270221 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 16 16 14 12 12 12 12 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 6 11 20 19 20 40 5 6 7 8 21 22 9 11 12 10 23 24 10 25 26 27 28 13 15 17 14 18 15 16 29 19 30 31 32 33 34 35 36 37 38 39 41 1.4118 1.4055 1.2205 1.4809 1.3956 1.0117 1.4859 1.3713 1.4488 1.5443 1.11 1.1079 1.4771 1.4231 1.4071 1.5395 1.1052 1.1077 1.5437 1.111 1.109 1.1053 1.1078 1.4032 1.3954 1.4921 1.403 1.4882 1.4154 1.5054 1.0882 1.5411 1.1118 1.1064 1.1 1.0996 1.0971 1.099 1.0998 1.1066 1.1206 1.1103 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 19 19 20 5 5 6 4 4 4 8 8 21 1 1 4 4 4 11 5 5 5 10 10 23 6 6 6 10 10 25 8 8 8 9 9 27 1 1 7 7 7 15 11 11 14 13 13 15 12 12 14 14 14 14 19 19 30 12 12 12 32 32 33 13 13 13 35 35 36 3 3 3 16 16 38 2 2 3 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 11 20 40 40 6 7 7 8 21 22 21 22 22 4 9 9 11 12 12 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 7 13 13 15 17 17 14 18 18 15 16 16 14 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 3 41 41 104.3861 120.7608 116.9341 121.6891 121.778 131.4567 106.7606 110.2788 109.4694 110.7096 110.2076 109.8473 106.2528 112.4422 118.8266 128.73 105.5271 136.0618 118.4111 112.7779 109.5531 109.1116 109.6155 109.2904 106.2821 108.1158 110.0339 111.2932 110.758 110.8331 105.8225 112.2766 109.8502 109.4085 109.5164 109.2263 106.387 110.8838 124.2253 124.8908 117.717 120.9002 121.3824 115.0638 120.6805 124.2534 121.2937 120.2078 118.4967 122.6231 119.0674 118.3095 110.0084 109.7454 111.1729 110.0473 110.5535 105.2153 110.7806 111.1361 112.7822 107.3167 107.3125 107.255 111.2917 111.8109 112.6994 107.112 106.8136 106.7742 111.4682 108.6024 109.2824 109.683 110.6704 107.0097 121.392 123.7896 114.7985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 11 11 6 6 20 20 20 40 40 40 19 19 40 40 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 21 21 21 22 22 22 1 1 1 4 4 4 4 4 12 12 4 4 11 11 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 7 7 7 7 17 17 7 7 7 15 15 15 11 11 18 18 11 11 11 14 14 14 13 13 16 16 13 13 13 15 15 15 14 14 14 30 30 30 31 31 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 6 11 11 19 19 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 4 9 7 13 16 38 39 16 38 39 2 41 2 41 8 21 22 8 21 22 1 9 1 9 11 12 11 12 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 1 13 1 13 15 17 15 17 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 14 18 14 18 14 29 14 29 32 33 34 32 33 34 15 16 15 16 35 36 37 35 36 37 12 29 12 29 19 30 31 19 30 31 3 38 39 3 38 39 3 38 39 0.0485 179.6747 0.0299 -179.8364 92.2578 -28.6892 -145.097 -78.8939 160.1591 43.7513 3.0801 -178.4828 173.8058 -7.7571 -15.6398 105.7731 -137.4186 165.2577 -73.3294 43.4789 -179.4025 1.0173 -0.105 -179.6852 179.3195 -0.6975 0.1163 -179.9007 44.384 166.763 -77.264 -76.589 45.79 161.7629 166.672 -70.949 45.024 166.1181 -72.8029 44.172 -14.3248 106.7542 -136.2709 -0.091 179.7742 179.9224 -0.2124 -179.7561 -0.0137 0.2253 179.9677 -60.6533 177.2252 60.7884 177.0028 54.8812 -61.5556 60.8936 -61.228 -177.6648 42.2611 164.5721 -79.2848 -78.3672 43.9439 160.087 164.4898 -73.1991 42.944 -179.9962 -0.5253 0.1561 179.627 -0.2108 179.8182 -179.9519 0.0771 -67.3279 51.8832 172.3672 112.405 -128.3839 -7.8999 -0.1254 -179.626 -179.5749 0.9245 -103.1557 16.587 136.8753 76.2644 -163.9929 -43.7045 0.1644 -179.8645 179.6733 -0.3555 80.4868 -40.7322 -156.7123 -99.0277 139.7533 23.7733 -162.6203 -42.3068 75.5343 -41.5822 78.7313 -163.4277 74.215 -165.4715 -47.6304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11490 LenP2D= 36709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.47D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00296 0.00509 0.00566 0.00712 0.00867 0.00880 0.01044 0.01306 0.01366 0.01477 0.01537 0.01583 0.01651 0.01740 0.01759 0.01866 0.02007 0.02056 0.02217 0.02805 0.02880 0.03060 0.04074 0.04151 0.04483 0.04823 0.04868 0.05249 0.05417 0.05464 0.05869 0.05983 0.07068 0.07185 0.07239 0.07409 0.07444 0.07856 0.08106 0.08166 0.08863 0.08954 0.09108 0.09134 0.09436 0.11178 0.12176 0.12809 0.12856 0.14956 0.15889 0.15995 0.16000 0.16001 0.16014 0.16041 0.16136 0.16435 0.18490 0.19549 0.20718 0.21928 0.22365 0.22832 0.23765 0.24348 0.24647 0.24968 0.24988 0.24999 0.25015 0.25709 0.26778 0.27386 0.27627 0.27752 0.29322 0.31594 0.31869 0.32470 0.32502 0.32607 0.32644 0.32710 0.32818 0.32839 0.32855 0.32982 0.33053 0.33105 0.33120 0.33171 0.33388 0.33592 0.33699 0.33717 0.33751 0.33865 0.33908 0.34169 0.34343 0.35042 0.35218 0.36567 0.37545 0.41797 0.42138 0.42421 0.43533 0.44340 0.44641 0.45674 0.45949 0.47445 0.48245 0.86530 RFO step: Lambda=-1.04145376D-07. 1 2 3 0.00128016 0.00000126 0.00000000 0.00000104 0.00000052 0.00000052 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 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.68375 2.68019 2.39057 2.78675 2.60711 1.93063 2.86109 2.60940 2.76266 2.93561 2.09756 2.09059 2.82536 2.69643 2.69142 2.93072 2.09103 2.09481 2.94000 2.09653 2.09174 2.08985 2.09379 2.65745 2.67009 2.86881 2.69356 2.86948 2.69727 2.87492 2.07570 2.94593 2.08657 2.09116 2.09240 2.08959 2.08578 2.09343 2.08252 2.08698 2.08519 2.08779 2.10570 1.83974 2.12115 2.08638 2.07394 2.11635 2.30466 1.86218 1.92389 1.92206 1.93536 1.91256 1.91492 1.85380 1.95080 2.09028 2.24210 1.85417 2.36144 2.06757 1.95647 1.91339 1.90516 1.91688 1.90102 1.86876 1.89015 1.92737 1.93130 1.92548 1.93200 1.85791 1.95007 1.92284 1.90387 1.91074 1.90497 1.86948 1.91787 2.16579 2.19951 2.03466 2.13456 2.11396 2.00270 2.11699 2.16322 2.10119 2.09872 2.08251 2.16072 2.06421 2.05824 1.93697 1.93634 1.92774 1.88007 1.90568 1.87526 1.94701 1.95031 1.93771 1.86756 1.87610 1.88147 1.93477 1.92914 1.96698 1.87251 1.86205 1.89466 1.97581 1.87542 1.90163 1.90137 1.92297 1.88396 2.16929 2.14487 1.96900 0.00072 -3.13894 0.00287 3.14016 1.48054 -0.61963 -2.65657 -1.59746 2.58555 0.54861 0.02091 -3.12826 3.09936 -0.04982 -0.27374 1.83861 -2.39783 2.86798 -1.30285 0.74389 3.13781 -0.00593 -0.00388 3.13557 -3.13626 0.00805 0.00544 -3.13343 0.80286 2.93641 -1.30489 -1.31516 0.81838 2.86027 2.93904 -1.21061 0.83128 2.90332 -1.26979 0.78281 -0.23598 1.87410 -2.35649 -0.00516 3.14083 3.13426 -0.00293 3.13751 -0.00748 -0.00112 3.13708 -1.09427 3.06092 1.01347 3.05736 0.92937 -1.11808 1.01587 -1.11212 3.12361 0.75377 2.88872 -1.35333 -1.35748 0.77747 2.81861 2.87386 -1.27438 0.76676 -3.13254 -0.01568 0.00406 3.12091 0.00382 -3.13163 -3.13442 0.01332 -1.17284 0.91702 3.01821 1.96521 -2.22813 -0.12693 -0.00124 -3.10040 -3.11735 0.06667 -1.79267 0.28132 2.40484 1.32185 -2.88735 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0.00006 0.00006 -0.00011 0.00006 0.00012 -0.00009 -0.00017 0.00018 -0.00030 0.00014 -0.00003 0.00014 0.00016 -0.00011 -0.00011 0.00015 -0.00004 0.00046 0.00033 -0.00058 -0.00022 -0.00068 -0.00076 -0.00070 -0.00171 -0.00179 -0.00173 -0.00017 -0.00017 0.00086 0.00086 0.00010 0.00018 0.00020 0.00032 0.00041 0.00042 0.00001 0.00015 -0.00016 -0.00002 -0.00040 -0.00025 -0.00020 -0.00005 -0.00018 -0.00017 -0.00018 -0.00014 -0.00014 -0.00014 -0.00023 -0.00023 -0.00024 -0.00009 -0.00006 -0.00007 -0.00025 -0.00022 -0.00023 0.00049 0.00013 0.00038 0.00001 -0.00015 -0.00005 0.00001 0.00011 0.00002 0.00010 0.00005 0.00003 0.00010 0.00006 -0.00002 0.00005 0.00001 0.00013 0.00003 0.00004 0.00016 0.00006 0.00007 0.00009 -0.00001 0.00001 -0.00048 -0.00070 -0.00006 -0.00028 0.00003 -0.00006 -0.00006 -0.00016 0.00026 0.00025 0.00026 0.00036 0.00035 0.00036 0.00010 0.00000 0.00032 0.00022 0.00269 0.00254 0.00290 0.00245 0.00230 0.00266 -0.00009 0.00000 0.00002 0.00011 -0.00055 -0.00062 -0.00050 -0.00066 -0.00073 -0.00061 -0.00098 -0.00090 -0.00085 -0.00100 -0.00092 -0.00087 -0.00084 -0.00076 -0.00071 2.68374 2.68002 2.39046 2.78679 2.60696 1.93065 2.86107 2.60944 2.76256 2.93559 2.09753 2.09061 2.82533 2.69633 2.69148 2.93066 2.09105 2.09479 2.93995 2.09652 2.09175 2.08987 2.09378 2.65749 2.66997 2.86874 2.69342 2.86938 2.69735 2.87496 2.07571 2.94567 2.08658 2.09114 2.09239 2.08958 2.08579 2.09348 2.08251 2.08695 2.08529 2.08778 2.10584 1.83968 2.12134 2.08643 2.07376 2.11640 2.30463 1.86216 1.92384 1.92199 1.93538 1.91269 1.91486 1.85385 1.95080 2.09029 2.24209 1.85414 2.36143 2.06761 1.95656 1.91335 1.90508 1.91686 1.90102 1.86881 1.89010 1.92733 1.93130 1.92555 1.93201 1.85792 1.95010 1.92277 1.90395 1.91071 1.90494 1.86952 1.91799 2.16571 2.19948 2.03463 2.13453 2.11402 2.00270 2.11694 2.16325 2.10122 2.09884 2.08236 2.16072 2.06424 2.05822 1.93722 1.93621 1.92747 1.88006 1.90574 1.87537 1.94695 1.95028 1.93765 1.86760 1.87616 1.88153 1.93466 1.92919 1.96710 1.87242 1.86188 1.89484 1.97551 1.87556 1.90161 1.90151 1.92313 1.88386 2.16918 2.14502 1.96896 0.00119 -3.13860 0.00228 3.13994 1.47986 -0.62040 -2.65727 -1.59917 2.58376 0.54688 0.02074 -3.12843 3.10022 -0.04896 -0.27365 1.83879 -2.39763 2.86830 -1.30245 0.74431 3.13782 -0.00577 -0.00405 3.13555 -3.13667 0.00779 0.00524 -3.13349 0.80269 2.93623 -1.30507 -1.31530 0.81825 2.86013 2.93880 -1.21084 0.83104 2.90323 -1.26985 0.78273 -0.23623 1.87388 -2.35672 -0.00467 3.14096 3.13463 -0.00293 3.13736 -0.00753 -0.00110 3.13719 -1.09425 3.06102 1.01352 3.05739 0.92947 -1.11803 1.01585 -1.11207 3.12362 0.75390 2.88874 -1.35329 -1.35732 0.77753 2.81868 2.87395 -1.27439 0.76677 -3.13302 -0.01638 0.00399 3.12063 0.00385 -3.13169 -3.13448 0.01316 -1.17257 0.91726 3.01847 1.96557 -2.22778 -0.12657 -0.00113 -3.10041 -3.11703 0.06689 -1.78998 0.28386 2.40774 1.32430 -2.88505 -0.76117 -0.00276 3.13281 3.09691 -0.05071 1.50574 -0.58388 -2.66128 -1.59398 2.59958 0.52218 -2.99231 -0.90689 1.15678 -0.86948 1.21593 -3.00358 1.16200 -3.03577 -0.97210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.007835 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.899062e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 6 11 20 19 20 40 5 6 7 8 21 22 9 11 12 10 23 24 10 25 26 27 28 13 15 17 14 18 15 16 29 19 30 31 32 33 34 35 36 37 38 39 41 1.4202 1.4183 1.265 1.4747 1.3796 1.0216 1.514 1.3808 1.4619 1.5535 1.11 1.1063 1.4951 1.4269 1.4242 1.5509 1.1065 1.1085 1.5558 1.1094 1.1069 1.1059 1.108 1.4063 1.413 1.5181 1.4254 1.5185 1.4273 1.5213 1.0984 1.5589 1.1042 1.1066 1.1073 1.1058 1.1037 1.1078 1.102 1.1044 1.1034 1.1048 1.1143 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 19 19 20 5 5 6 4 4 4 8 8 21 1 1 4 4 4 11 5 5 5 10 10 23 6 6 6 10 10 25 8 8 8 9 9 27 1 1 7 7 7 15 11 11 14 13 13 15 12 12 14 14 14 14 19 19 30 12 12 12 32 32 33 13 13 13 35 35 36 3 3 3 16 16 38 2 2 3 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 11 20 40 40 6 7 7 8 21 22 21 22 22 4 9 9 11 12 12 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 7 13 13 15 17 17 14 18 18 15 16 16 14 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 3 41 41 105.4096 121.5329 119.5408 118.8282 121.2578 132.0474 106.6948 110.2309 110.1261 110.8882 109.5817 109.7167 106.2152 111.7726 119.7644 128.4629 106.2361 135.3006 118.4632 112.0975 109.6294 109.1574 109.8294 108.9202 107.0719 108.2978 110.4301 110.6556 110.322 110.6952 106.4501 111.7311 110.1708 109.084 109.4771 109.1469 107.1132 109.8859 124.0909 126.0227 116.5775 122.3014 121.1207 114.7461 121.2944 123.9431 120.3896 120.2476 119.3188 123.8004 118.2702 117.9285 110.9801 110.9441 110.4515 107.72 109.1876 107.4445 111.5553 111.7447 111.0224 107.0033 107.4928 107.8005 110.8541 110.5315 112.6998 107.2869 106.6875 108.5559 113.2056 107.4536 108.9555 108.9406 110.1779 107.9432 124.2913 122.8917 112.8154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 6 6 20 20 20 40 40 40 19 19 40 40 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 21 21 21 22 22 22 1 1 1 4 4 4 4 4 12 12 4 4 11 11 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 7 7 7 7 17 17 7 7 7 15 15 15 11 11 18 18 11 11 11 14 14 14 13 13 16 16 13 13 13 15 15 15 14 14 14 30 30 30 31 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 6 6 11 11 19 19 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 9 7 13 16 38 39 16 38 39 2 41 2 41 8 21 22 8 21 22 1 9 1 9 11 12 11 12 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 1 13 1 13 15 17 15 17 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 14 18 14 18 14 29 14 29 32 33 34 32 33 34 15 16 15 16 35 36 37 35 36 37 12 29 12 29 19 30 31 19 30 31 3 38 39 3 38 39 3 38 0.0415 -179.8478 0.1643 179.9179 84.8287 -35.5023 -152.2104 -91.5278 148.1412 31.4331 1.1983 -179.2363 177.58 -2.8545 -15.6843 105.3447 -137.3856 164.323 -74.648 42.6217 179.7833 -0.3395 -0.2224 179.6549 -179.6947 0.461 0.3118 -179.5325 46.0007 168.2436 -74.7646 -75.3531 46.8899 163.8817 168.3943 -69.3628 47.629 166.3481 -72.7534 44.8516 -13.5206 107.378 -135.0171 -0.2958 179.9564 179.5796 -0.1681 179.766 -0.4286 -0.0639 179.7414 -62.6972 175.3778 58.0675 175.1739 53.2489 -64.0614 58.2053 -63.7198 178.9699 43.1879 165.5112 -77.5401 -77.7776 44.5457 161.4944 164.66 -73.0167 43.932 -179.4811 -0.8985 0.2325 178.8151 0.2188 -179.4291 -179.589 0.7631 -67.1986 52.5411 172.9306 112.598 -127.6623 -7.2728 -0.0708 -177.6399 -178.6108 3.8201 -102.7122 16.1186 137.7872 75.7361 -165.4331 -43.7644 -0.1527 179.4963 177.4388 -2.9122 86.3045 -33.4186 -152.4518 -91.2905 148.9864 29.9532 -171.3906 -51.9095 66.3274 -49.7605 69.7206 -172.0425 66.6256 -173.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:17,18,8,10,5,9,16,19,15,20,12,13,14,4,6,7,11,3,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1NC3CC3C3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s6;s8s9;s1s7;s7;s11;s13;s12s14;s14;s12;s13;s3s16;s2s3;s5;s5;s8;s8;s9;s9;s10;s10;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.157556 0.000000 6.773373 2.282881 0.000000 2.313392 7.778028 7.805314 0.000000 3.720950 9.207419 9.093848 1.485866 0.000000 1.411844 7.479417 7.907582 1.371255 2.496830 0.000000 2.329478 6.663392 6.467971 1.448792 2.675298 2.263878 0.000000 4.181200 10.037195 10.183620 2.486592 1.544276 2.780361 3.898906 0.000000 2.487236 8.546623 9.203905 2.568435 3.080002 1.477144 3.716310 2.560209 0.000000 3.763546 9.893146 10.339549 2.860094 2.568191 2.446008 4.269722 1.539472 1.543685 0.000000 1.405497 5.552435 5.749793 2.286460 3.753548 2.225931 1.423054 4.666054 3.628886 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1.17439 0.81379 0.76238 0.39170 0.76535 0.93107 0.84735 -0.08329 0.02372 0.21763 1.17423 0.81373 0.74538 0.46720 0.90556 0.92622 0.82314 -0.04761 -0.01849 0.22590 1.17428 0.81424 0.72152 0.63533 0.89487 0.86512 0.90055 0.17613 0.07093 0.17775 1.17420 0.81422 0.72174 0.64416 0.86624 0.90460 0.93062 0.07329 0.16133 0.21749 1.17428 0.81427 0.72272 0.62608 0.87614 0.87256 0.91141 0.14373 0.08187 0.19120 1.17434 0.81363 0.76262 0.37637 0.92112 0.79237 0.85227 0.01823 0.12688 0.21076 1.17431 0.81382 0.75179 0.37808 0.92561 0.90457 0.78443 -0.12165 -0.21731 0.19456 1.17428 0.81378 0.74828 0.40416 0.90638 0.92456 0.79402 -0.02714 -0.13581 0.21570 1.17432 0.81385 0.74905 0.41725 0.89699 0.92090 0.79170 -0.16113 -0.27335 0.19571 1.17432 0.81391 0.74627 0.56221 0.92102 0.92469 0.79558 0.26281 0.26592 0.27992 1.17424 0.81410 0.72072 0.71093 0.88111 0.93504 0.87105 0.11609 0.22235 0.13423 1.17415 0.81426 0.72318 0.72794 0.92898 0.89752 0.92472 0.24157 0.19129 0.23309 1.17410 0.81423 0.71735 0.74729 0.94577 0.88928 0.92899 0.23253 0.17914 0.23963 1.17436 0.81424 0.73301 0.64040 0.76070 0.95688 0.90237 0.05902 0.27615 0.12163 1.17452 0.81433 0.80006 0.35345 0.94921 0.84171 0.73939 0.13956 0.08663 0.16948 0.51246 0.26818 0.51374 0.26392 0.51545 0.27618 0.51344 0.27531 0.50983 0.26219 0.50908 0.25682 0.51543 0.27225 0.51350 0.27291 0.52232 0.23957 0.50992 0.25875 0.51631 0.26488 0.51201 0.26044 0.51307 0.25607 0.51474 0.25219 0.51065 0.25650 0.51087 0.23408 0.50361 0.20796 0.50288 0.22946 0.51282 0.25174 0.50216 0.20743 0.51626 0.29912 0.1239 -3.8797 0.1794 3.8858 -88.9450 -119.8557 -120.8926 16.7201 -4.1351 2.0070 20.9528 -9.9580 -10.9949 16.7201 -4.1351 2.0070 -112.0947 -16.7160 2.7154 23.9020 -62.4358 12.8883 0.9717 7.6228 4.4919 -10.4226 -6616.2849 -1759.8659 -304.7315 402.8981 -47.3748 153.2969 33.0081 10.3370 33.4620 -1669.0440 -1399.8055 -344.6626 39.1847 -16.2164 11.0063 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 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:17,18,8,10,5,9,16,19,15,20,12,13,14,4,6,7,11,3,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1NC3CC3C3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s6;s8s9;s1s7;s7;s11;s13;s12s14;s14;s12;s13;s3s16;s2s3;s5;s5;s8;s8;s9;s9;s10;s10;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577093 0.000000 6.978917 2.338859 0.000000 2.319137 8.125612 7.911875 0.000000 3.752576 9.565745 9.188996 1.514025 0.000000 1.420181 7.893922 8.082924 1.380833 2.523602 0.000000 2.329018 6.945844 6.543952 1.461938 2.719259 2.281183 0.000000 4.211460 10.438027 10.300668 2.516378 1.553459 2.804506 3.941236 0.000000 2.522000 9.024146 9.424777 2.590435 3.098893 1.495117 3.750627 2.571452 0.000000 3.803868 10.349894 10.526537 2.885276 2.575084 2.473138 4.308060 1.550873 1.555783 0.000000 1.418293 5.879805 5.892574 2.310793 3.806109 2.258075 1.426891 4.717625 3.681179 4.689381 0.000000 3.658495 6.914736 6.044856 2.669407 3.490468 3.693959 1.424240 4.924542 5.141090 5.531896 2.449812 0.000000 2.494990 4.557723 4.609073 3.680553 5.142677 3.618863 2.524629 6.116296 4.969415 6.069450 1.406261 2.934950 0.000000 3.731512 4.505185 3.856118 4.265290 5.553016 4.606856 2.845552 6.760754 6.060080 6.963297 2.384820 2.505508 1.425372 0.000000 4.144744 5.789287 4.737471 3.851693 4.860752 4.606189 2.413630 6.241566 6.100451 6.713023 2.736470 1.412953 2.475352 1.427335 0.000000 5.042870 3.492605 2.533105 5.784307 7.066195 6.055416 4.365114 8.275579 7.473113 8.450610 3.800367 3.873186 2.555555 1.521343 2.545263 0.000000 4.904621 8.263224 7.129609 3.284548 3.442513 4.579459 2.577578 4.960944 5.873336 5.882822 3.865182 1.518109 4.452658 3.889523 2.553110 5.091419 0.000000 2.992559 3.745584 4.553707 4.824377 6.335244 4.373687 3.900745 7.095924 5.469868 6.787767 2.549835 4.452294 1.518463 2.598934 3.895588 3.041292 5.970305 0.000000 5.689562 2.871512 1.474686 6.469771 7.725616 6.707270 5.105187 8.844450 8.081884 9.124605 4.536056 4.627942 3.351104 2.538311 3.386550 1.558919 5.759293 3.633286 0.000000 7.269347 1.265037 1.379624 8.547692 9.920879 8.507748 7.254098 10.921797 9.746733 10.978979 6.372822 6.971504 5.023529 4.601020 5.714982 3.321255 8.189925 4.532289 2.491208 0.000000 4.315055 10.075073 9.628138 2.163522 1.109979 3.155237 3.151468 2.191140 3.681561 2.948392 4.285154 3.724127 5.559740 5.867704 5.086331 7.357931 3.479906 6.781251 8.189474 10.388110 0.000000 4.427536 9.716542 9.118999 2.170379 1.106290 3.338830 2.988933 2.190138 4.014569 3.518779 4.239569 3.393813 5.467920 5.662979 4.784025 7.127393 3.000930 6.768900 7.647340 9.961818 1.772494 0.000000 5.282356 11.493908 11.266040 3.464070 2.189188 3.868171 4.841863 1.106527 3.525833 2.189491 5.735215 5.671612 7.128166 7.685898 7.044462 9.203844 5.453525 8.154992 9.800649 11.938884 2.442793 2.586192 0.000000 4.341034 10.309020 10.199445 2.879289 2.184558 3.047356 4.189502 1.108524 2.788048 2.179203 4.871914 5.169497 6.224824 6.892740 6.427263 8.371234 5.259197 7.152585 8.749390 10.805659 3.087858 2.440788 1.781411 0.000000 2.921538 9.055707 9.559387 3.230465 3.713356 2.150402 4.303993 2.974890 1.109435 2.202317 4.124825 5.680920 5.329528 6.467415 6.583296 7.826469 6.438627 5.704114 8.239439 9.826925 4.484458 4.444752 3.918695 2.769149 0.000000 2.737403 9.086977 9.694234 3.370172 3.991632 2.151318 4.355276 3.518698 1.106902 2.205189 4.033366 5.757727 5.182639 6.381815 6.589109 7.718180 6.603576 5.445182 8.425709 9.893929 4.379404 4.984832 4.363516 3.848164 1.775272 0.000000 4.668812 11.185309 11.468710 3.943459 3.530040 3.420360 5.367258 2.193408 2.188800 1.105903 5.675068 6.600785 7.035023 7.990283 7.779308 9.463392 6.915698 7.644354 10.078096 11.870246 3.897803 4.358488 2.488554 2.542626 2.441025 2.625079 0.000000 4.097340 10.629284 10.774008 3.138971 2.794893 2.859170 4.469487 2.180936 2.186063 1.107987 4.889875 5.616512 6.232612 7.071993 6.787805 8.549323 5.916918 6.969874 9.390589 11.235135 2.739897 3.842279 2.542363 3.091326 3.090948 2.438138 1.780951 0.000000 5.242863 6.084057 4.637612 4.794579 5.632394 5.655809 3.410221 7.080192 7.144763 7.664248 3.834589 2.161737 3.454102 2.170812 1.098415 2.710846 2.738092 4.766616 3.446868 5.778862 5.771997 5.414896 7.801767 7.269415 7.632168 7.655239 8.736594 7.705280 0.000000 5.150162 2.977830 2.689313 6.246112 7.616104 6.312873 4.905730 8.744461 7.647531 8.731440 4.087194 4.640714 2.719946 2.175910 3.413203 1.104164 5.949757 2.674069 2.167307 3.022204 7.878094 7.812022 9.707070 8.879225 8.013100 7.739191 9.717302 8.781327 3.692077 0.000000 5.851769 4.245842 2.841442 6.302175 7.462625 6.743229 4.849137 8.786275 8.198427 9.047272 4.533019 4.080505 3.427974 2.171523 2.680273 1.106592 5.066133 4.048514 2.188314 3.806088 7.631831 7.458607 9.642003 8.955185 8.635539 8.462204 10.098942 9.061857 2.426060 1.782220 0.000000 5.181402 8.672703 7.532582 3.395190 3.305436 4.708233 2.960303 4.685411 5.894321 5.819997 4.275852 2.183073 4.971076 4.509730 3.245151 5.714091 1.107252 6.464309 6.136084 8.609382 3.571247 2.555200 5.124983 4.799069 6.312793 6.758892 6.771569 6.022208 3.439108 6.626056 5.781178 0.000000 5.075857 9.056477 8.036049 3.212604 3.060393 4.543605 2.868797 4.591531 5.700842 5.481564 4.221457 2.184300 4.982226 4.580080 3.331872 5.842114 1.105762 6.466890 6.673247 9.044411 2.770099 2.767085 4.939053 5.096784 6.398892 6.382533 6.509215 5.350796 3.575962 6.596543 5.790408 1.778985 0.000000 5.794648 8.333458 6.934251 4.352286 4.527043 5.608251 3.482639 6.047679 6.941342 6.971423 4.621476 2.173730 4.940270 4.080389 2.654188 5.022118 1.103747 6.439648 5.674749 8.096279 4.473305 4.039101 6.489708 6.339533 7.508974 7.632699 8.009278 6.957987 2.375936 5.947474 4.771629 1.782966 1.785266 0.000000 3.558468 3.963461 4.871926 5.371739 6.861380 4.908350 4.459953 7.655582 5.946921 7.222720 3.170197 4.950653 2.174993 3.033782 4.328220 3.264381 6.441731 1.107795 4.145444 4.737013 7.157602 7.383484 8.678816 7.842681 6.313840 5.755861 8.090346 7.250104 5.122315 2.598674 4.114339 7.075421 6.828962 6.846950 0.000000 2.549859 4.406731 5.464903 4.701338 6.200846 3.963607 4.082301 6.731391 4.834342 6.268138 2.659278 4.924945 2.166554 3.481398 4.634806 4.097840 6.419902 1.102020 4.538231 5.340362 6.730413 6.724877 7.816285 6.727661 4.949947 4.731098 7.021867 6.532594 5.598662 3.769271 5.119176 6.808833 6.846821 7.032241 1.779664 0.000000 3.914433 2.695521 3.728164 5.660582 7.154494 5.273933 4.646315 7.928409 6.370416 7.711800 3.384050 5.010249 2.195377 2.864729 4.244267 2.828903 6.502496 1.104382 3.008793 3.553443 7.665539 7.473930 8.998734 7.879925 6.481436 6.403285 8.545454 7.969857 4.967842 2.407546 3.904051 6.932970 7.132420 6.865123 1.774680 1.791287 0.000000 5.158183 2.560119 2.090067 6.179009 7.495287 6.239572 4.938196 8.464127 7.523279 8.669380 4.187677 4.745953 3.055762 2.708928 3.711951 2.182771 5.990733 3.111125 1.103436 2.619546 8.073597 7.468280 9.471122 8.278741 7.563377 7.859272 9.558887 9.029267 4.042947 2.551719 3.090742 6.259040 6.891879 6.095082 3.831800 3.841948 2.357196 0.000000 6.036380 3.867419 2.110396 6.449907 7.561592 6.875255 5.089915 8.732325 8.281647 9.197678 4.805962 4.404249 3.842198 2.843252 3.228322 2.199775 5.315350 4.433987 1.104810 3.343210 8.044205 7.328014 9.630748 8.591264 8.421861 8.753891 10.158033 9.503159 3.074630 3.085860 2.500370 5.575720 6.317705 5.129796 5.036646 5.275674 3.921794 1.785865 0.000000 7.817218 3.231829 1.021646 8.564824 9.767166 8.854422 7.158245 10.952389 10.238134 11.267387 6.650808 6.486102 5.407142 4.469657 5.138464 3.103669 7.416657 5.488969 2.168894 2.075185 10.161100 9.620354 11.876372 10.865335 10.403041 10.546419 12.235321 11.490500 4.820280 3.377413 3.060910 7.821823 8.344095 7.074161 5.757090 6.434402 4.718376 2.969940 2.399963 0.000000 8.369794 2.091159 2.082599 9.641765 11.004498 9.615299 8.328434 12.026901 10.852909 12.087459 7.468598 7.979687 6.107015 5.621123 6.678878 4.250930 9.144506 5.583738 3.447931 1.114288 11.450070 11.025677 13.037959 11.911689 10.932148 10.979727 12.980940 12.328419 6.632996 3.919617 4.547395 9.575877 10.006756 8.969922 5.692234 6.383463 4.608447 3.685000 4.165436 2.308604 0.000000 0.7729114 0.1572517 0.1351802 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= 231 231 232 232 232 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11398 LenP2D= 36349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.78D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.075378304926 -864.056880259165 0.018498045761 -864.337983093672 -0.281102834507 -864.274912589536 0.063070504137 -864.462621210627 -0.187708621091 -864.481260155196 -0.018638944569 -864.483298981690 -0.002038826494 -864.483705261858 -0.000406280168 -864.483724876327 -0.000019614469 -864.483729886480 -0.000005010153 -864.483605266330 0.000124620150 -864.483610357903 -0.000005091573 -864.483610025534 0.000000332369 -864.483610427999 -0.000000402466 -864.483610439730 -0.000000011731 -864.483610440698 -0.000000000968 -864.483610440828 -0.000000000130 -864.483610440839 -0.000000000011 -864.483610440835 0.000000000004 -864.483610441 19 8.608948307150e+02 -5.059417536794e+03 1.811214876298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87520775e-02 -1.52638257e+00 7.05658905e-02 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 8 8 7 6 6 6 6 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 1 1 1 1 -0.000760612 0.000142143 -0.000043222 0.034287379 0.054870236 -0.006025685 0.002048487 0.006364471 -0.004609302 -0.005506002 0.000207223 0.000892355 0.008488038 -0.009167715 -0.000865985 0.000282506 0.006485668 0.000530520 -0.002438749 0.012978861 0.001057595 0.004760792 -0.003556602 -0.003991487 0.003690912 0.008868232 -0.002228518 0.006494201 0.003189725 0.002767313 -0.009350322 -0.005277585 0.000182604 0.002570751 -0.004955318 -0.000364032 0.013980247 0.004113768 -0.003129243 -0.005833784 -0.011931425 0.005352063 -0.002243493 0.002500670 0.000275213 -0.001035581 0.003435015 0.009540347 0.006367795 -0.009237906 -0.000598816 -0.010035093 0.012953022 -0.004879015 -0.005410547 0.006785892 -0.007305791 -0.019845904 -0.055210003 0.001517162 0.001723750 -0.000707929 -0.000465465 0.001422776 0.000387670 0.000923882 0.001078889 -0.000432583 0.000249748 -0.000975168 0.000886357 -0.000460883 0.000991932 -0.000181519 0.000240374 -0.000234881 -0.001345496 -0.000337034 0.000591004 0.000300967 -0.000336352 -0.000672594 -0.000710541 0.000379882 -0.002495456 -0.005525550 0.000934610 -0.001232808 0.000205893 -0.005791064 0.000612399 -0.001337283 -0.002037540 0.002868569 -0.002043161 -0.003900479 0.003879036 -0.001167707 0.001638092 -0.003813824 -0.002407484 0.000705483 -0.002107675 0.001621130 0.005349062 0.002855672 0.000365085 0.000526138 0.000656966 0.000787707 0.003034561 -0.007670597 -0.007696406 0.005863686 -0.000612817 0.001953641 0.002191258 -0.009449274 -0.003878524 0.000964700 -0.007926920 -0.002632638 0.002253263 0.055210003 0.009080356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.494283125900 -864.494298685193 -0.000015559293 -864.494298618567 0.000000066625 -864.494298733648 -0.000000115080 -864.494298763414 -0.000000029766 -864.494298768895 -0.000000005481 -864.494298769079 -0.000000000184 -864.494298769080 -0.000000000001 -864.494298769 8 8.601568340066e+02 -5.018347234058e+03 1.791062715775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806638 -18.736364 -14.033058 -9.994850 -9.944453 -9.941693 -9.936351 -9.907518 -9.905927 -9.905305 -9.902526 -9.901513 -9.900938 -9.899581 -9.899401 -9.897600 -9.896731 -9.889755 -9.889011 -9.873534 -0.993818 -0.944097 -0.847152 -0.776462 -0.760057 -0.722902 -0.696653 -0.689137 -0.670339 -0.646562 -0.641573 -0.597698 -0.584857 -0.564221 -0.548594 -0.538590 -0.522648 -0.499103 -0.490919 -0.469983 -0.442233 -0.439549 -0.420651 -0.415566 -0.392970 -0.389713 -0.387647 -0.384516 -0.377311 -0.372780 -0.362344 -0.357149 -0.354193 -0.350971 -0.348270 -0.343391 -0.340114 -0.329157 -0.325984 -0.324123 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0.703151 0.727137 0.747833 0.764038 0.793760 0.800230 0.810588 0.823691 0.844013 0.852495 0.861973 0.885145 0.889897 0.898298 0.905481 0.924033 0.954970 0.972981 0.989896 0.997838 1.013932 1.026442 1.044254 1.051497 1.060490 1.080624 1.086023 1.104204 1.105353 1.116430 1.120717 1.130172 1.144295 1.146434 1.176101 1.180254 1.195302 1.217151 1.223679 1.249720 1.251565 1.266294 1.279547 1.297138 1.324877 1.343840 1.363948 1.390378 1.439040 1.449766 1.467677 1.662530 1.805849 22.334512 22.401068 22.514335 22.554003 22.576751 22.589299 22.610818 22.627673 22.635286 22.657879 22.670817 22.674464 22.685722 22.701242 22.772088 22.806177 22.855765 31.437428 41.522820 41.563859 29.115756 29.118313 22.046320 15.958483 15.954205 15.952048 15.958932 15.954912 15.954096 15.956843 15.955067 15.957453 15.951763 15.952624 15.958719 15.956208 15.958416 15.953894 15.955869 15.955408 2.471922 2.493790 2.113971 1.546853 1.458345 1.482215 1.573075 1.520914 1.571209 1.639864 1.422471 1.533017 1.495088 1.552130 1.566106 1.608926 1.471674 1.452019 1.230608 1.503543 1.230774 1.328570 1.146026 1.392090 1.389043 1.292464 1.172424 0.984158 1.217919 1.278574 1.034015 1.379285 1.415921 1.506647 1.315915 1.330098 1.612872 1.426422 1.259457 1.532601 1.356371 1.378646 1.477557 1.540610 1.144873 1.422286 1.311142 1.624712 1.438019 1.838155 2.265980 1.392542 1.409179 1.622333 2.024134 1.638087 1.617187 1.236176 1.500806 1.164405 1.403827 1.316790 1.204644 1.128737 1.465661 1.102991 1.462406 1.277560 1.209042 1.272005 1.241888 1.322983 1.036841 1.288433 1.323003 1.155778 1.334655 1.274701 1.259159 1.327723 1.204843 1.251301 1.230114 1.368014 1.508971 1.315906 1.642795 1.402875 1.225399 1.335358 1.323457 1.284269 1.555212 1.426698 1.309066 1.276093 1.436638 1.729766 1.375749 1.395940 1.501133 1.470927 1.538146 1.700582 1.862690 1.735835 1.604010 2.189263 1.490888 1.993026 1.844362 1.815255 1.932583 1.837197 1.848319 1.480504 1.779902 1.995839 1.952876 1.875967 2.099511 2.032663 1.934928 1.595793 2.004103 2.253308 2.103739 2.232754 2.274861 2.151556 2.444447 2.364213 2.138489 2.212541 2.552105 2.062589 2.069191 2.113172 2.089131 2.354701 1.935213 2.097341 2.088095 2.412352 3.036965 1.739494 2.299819 2.472220 2.821864 2.426664 2.302993 2.574488 2.497299 2.591079 2.778943 2.582770 2.278119 2.686364 2.636529 2.608482 2.700640 2.783506 2.462982 2.824011 2.921015 3.026761 2.998893 3.035230 2.696154 2.915767 2.932320 2.827589 2.888159 2.610941 2.865881 2.753765 2.683830 2.628102 2.740212 2.686538 2.751512 2.757066 2.921336 2.720532 2.832604 2.752323 2.898580 2.851576 2.909873 3.002579 2.891303 2.798952 2.979275 3.157926 2.722667 2.979539 2.992852 2.734327 2.940545 3.032886 4.834299 5.469900 57.411198 57.396291 57.418843 57.408524 57.410845 57.416515 57.408059 57.411440 57.395110 57.389932 57.390810 57.382245 57.385459 57.391439 57.401008 57.397020 57.388647 80.075083 105.849355 105.841109 8.601568340066D+02 PT4439.700S 2018-03-17T08:01:40.000+01:00 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 36 37 38 39 40 41 O O N C C C C 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 H H H H -0.261727 -0.236898 -0.296261 0.160319 -0.497770 0.155909 -0.015260 -0.430724 -0.507886 -0.414274 -0.048592 0.411798 0.181778 0.474697 -0.746649 -0.579861 -0.856698 -0.868320 -0.438752 -0.068336 0.219366 0.222342 0.208367 0.211243 0.227982 0.234093 0.212319 0.213585 0.238109 0.231327 0.218811 0.227550 0.230862 0.233069 0.232855 0.255048 0.288435 0.267661 0.235449 0.290412 0.184622 0.00000 -9.94169 -9.93635 -9.90752 -9.90593 -9.90531 -9.90253 -9.90151 -9.90094 -9.89958 -9.89940 -9.89760 -9.89673 -9.88976 -9.88901 -9.87353 -0.99382 -0.94410 -0.84715 -0.77646 -0.76006 -0.72290 -0.69665 -0.68914 -0.67034 -0.64656 -0.64157 -0.59770 -0.58486 -0.56422 -0.54859 -0.53859 -0.52265 -0.49910 -0.49092 -0.46998 -0.44223 -0.43955 -0.42065 -0.41557 -0.39297 -0.38971 -0.38765 -0.38452 -0.37731 -0.37278 -0.36234 -0.35715 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AuxInfo=1/0/N:17,18,8,10,5,9,16,19,15,20,12,13,14,4,6,7,11,3,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1NC3CC3C3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s6;s8s9;s1s7;s7;s11;s13;s12s14;s14;s12;s13;s3s16;s2s3;s5;s5;s8;s8;s9;s9;s10;s10;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000270221 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:17,18,8,10,5,9,16,19,15,20,12,13,14,4,6,7,11,3,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1NC3CC3C3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s6;s8s9;s1s7;s7;s11;s13;s12s14;s14;s12;s13;s3s16;s2s3;s5;s5;s8;s8;s9;s9;s10;s10;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1792.inp" -scrdir="/scratch/" chk=000270221-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 000270221 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 16 16 14 12 12 12 12 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000090 0.000023 0.057606 0.011210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.980560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.6333719436 242 564 242 73 73 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 41 41 41 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 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:17,18,8,10,5,9,16,19,15,20,12,13,14,4,6,7,11,3,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1NC3CC3C3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s6;s8s9;s1s7;s7;s11;s13;s12s14;s14;s12;s13;s3s16;s2s3;s5;s5;s8;s8;s9;s9;s10;s10;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577092 0.000000 6.978916 2.338860 0.000000 2.319138 8.125612 7.911875 0.000000 3.752576 9.565745 9.188996 1.514025 0.000000 1.420180 7.893922 8.082924 1.380833 2.523603 0.000000 2.329017 6.945844 6.543952 1.461937 2.719260 2.281182 0.000000 4.211460 10.438027 10.300667 2.516378 1.553459 2.804507 3.941235 0.000000 2.522000 9.024146 9.424777 2.590436 3.098893 1.495118 3.750627 2.571452 0.000000 3.803868 10.349894 10.526537 2.885276 2.575084 2.473138 4.308060 1.550873 1.555783 0.000000 1.418293 5.879805 5.892574 2.310793 3.806109 2.258075 1.426890 4.717625 3.681180 4.689381 0.000000 3.658496 6.914736 6.044855 2.669407 3.490469 3.693960 1.424241 4.924543 5.141091 5.531896 2.449812 0.000000 2.494990 4.557722 4.609073 3.680553 5.142678 3.618863 2.524629 6.116296 4.969415 6.069451 1.406261 2.934950 0.000000 3.731511 4.505185 3.856118 4.265290 5.553017 4.606856 2.845552 6.760754 6.060081 6.963297 2.384820 2.505508 1.425372 0.000000 4.144744 5.789287 4.737471 3.851693 4.860753 4.606189 2.413631 6.241566 6.100452 6.713024 2.736470 1.412953 2.475352 1.427335 0.000000 5.042870 3.492605 2.533105 5.784307 7.066195 6.055415 4.365114 8.275579 7.473113 8.450610 3.800368 3.873185 2.555555 1.521343 2.545264 0.000000 4.904621 8.263225 7.129609 3.284547 3.442514 4.579459 2.577579 4.960943 5.873336 5.882822 3.865182 1.518109 4.452658 3.889523 2.553110 5.091420 0.000000 2.992559 3.745584 4.553707 4.824377 6.335245 4.373686 3.900745 7.095924 5.469868 6.787768 2.549835 4.452295 1.518463 2.598934 3.895588 3.041293 5.970305 0.000000 5.689562 2.871512 1.474686 6.469771 7.725616 6.707270 5.105187 8.844449 8.081884 9.124605 4.536056 4.627942 3.351103 2.538311 3.386550 1.558919 5.759293 3.633286 0.000000 7.269347 1.265037 1.379625 8.547692 9.920879 8.507748 7.254098 10.921797 9.746734 10.978979 6.372822 6.971504 5.023529 4.601020 5.714983 3.321255 8.189926 4.532289 2.491208 0.000000 4.315055 10.075073 9.628138 2.163522 1.109979 3.155237 3.151468 2.191140 3.681561 2.948392 4.285154 3.724127 5.559740 5.867704 5.086331 7.357931 3.479906 6.781251 8.189474 10.388110 0.000000 4.427535 9.716542 9.118999 2.170378 1.106290 3.338830 2.988933 2.190138 4.014569 3.518779 4.239569 3.393813 5.467920 5.662979 4.784025 7.127393 3.000930 6.768900 7.647340 9.961818 1.772493 0.000000 5.282356 11.493907 11.266040 3.464070 2.189187 3.868171 4.841862 1.106527 3.525833 2.189491 5.735215 5.671612 7.128165 7.685898 7.044462 9.203844 5.453524 8.154992 9.800649 11.938884 2.442792 2.586191 0.000000 4.341034 10.309020 10.199444 2.879288 2.184557 3.047356 4.189501 1.108524 2.788048 2.179203 4.871914 5.169497 6.224823 6.892739 6.427262 8.371234 5.259197 7.152584 8.749389 10.805659 3.087857 2.440787 1.781411 0.000000 2.921539 9.055707 9.559387 3.230465 3.713356 2.150402 4.303992 2.974889 1.109434 2.202317 4.124825 5.680920 5.329528 6.467415 6.583296 7.826469 6.438626 5.704114 8.239439 9.826925 4.484458 4.444751 3.918695 2.769148 0.000000 2.737404 9.086977 9.694235 3.370173 3.991632 2.151319 4.355276 3.518698 1.106902 2.205189 4.033366 5.757727 5.182639 6.381815 6.589109 7.718181 6.603576 5.445182 8.425709 9.893930 4.379405 4.984832 4.363516 3.848164 1.775271 0.000000 4.668812 11.185309 11.468710 3.943459 3.530039 3.420361 5.367257 2.193408 2.188800 1.105903 5.675067 6.600786 7.035023 7.990283 7.779308 9.463392 6.915697 7.644354 10.078095 11.870246 3.897803 4.358487 2.488554 2.542626 2.441025 2.625079 0.000000 4.097340 10.629283 10.774008 3.138971 2.794893 2.859170 4.469486 2.180936 2.186063 1.107987 4.889875 5.616513 6.232612 7.071993 6.787806 8.549323 5.916918 6.969874 9.390589 11.235135 2.739897 3.842279 2.542363 3.091326 3.090947 2.438138 1.780951 0.000000 5.242863 6.084057 4.637611 4.794579 5.632395 5.655810 3.410222 7.080193 7.144764 7.664249 3.834589 2.161737 3.454102 2.170812 1.098415 2.710846 2.738092 4.766616 3.446868 5.778862 5.771997 5.414896 7.801767 7.269415 7.632169 7.655240 8.736594 7.705280 0.000000 5.150162 2.977830 2.689312 6.246112 7.616105 6.312873 4.905730 8.744461 7.647531 8.731441 4.087194 4.640714 2.719946 2.175910 3.413203 1.104164 5.949757 2.674070 2.167306 3.022205 7.878094 7.812021 9.707070 8.879224 8.013100 7.739191 9.717302 8.781327 3.692076 0.000000 5.851769 4.245842 2.841442 6.302175 7.462625 6.743229 4.849138 8.786275 8.198428 9.047272 4.533019 4.080504 3.427974 2.171523 2.680273 1.106592 5.066133 4.048515 2.188314 3.806088 7.631831 7.458607 9.642002 8.955184 8.635539 8.462204 10.098942 9.061857 2.426060 1.782219 0.000000 5.181402 8.672704 7.532582 3.395189 3.305436 4.708233 2.960303 4.685411 5.894321 5.819997 4.275852 2.183073 4.971076 4.509730 3.245151 5.714091 1.107252 6.464309 6.136084 8.609383 3.571247 2.555200 5.124982 4.799068 6.312792 6.758892 6.771568 6.022207 3.439109 6.626056 5.781178 0.000000 5.075857 9.056477 8.036049 3.212604 3.060394 4.543605 2.868797 4.591531 5.700843 5.481564 4.221457 2.184300 4.982226 4.580080 3.331873 5.842114 1.105762 6.466890 6.673247 9.044412 2.770099 2.767085 4.939053 5.096784 6.398892 6.382534 6.509215 5.350796 3.575963 6.596543 5.790408 1.778986 0.000000 5.794648 8.333458 6.934251 4.352286 4.527044 5.608251 3.482640 6.047679 6.941343 6.971423 4.621475 2.173730 4.940270 4.080389 2.654188 5.022118 1.103747 6.439648 5.674749 8.096279 4.473305 4.039101 6.489708 6.339532 7.508973 7.632699 8.009278 6.957987 2.375936 5.947474 4.771629 1.782967 1.785267 0.000000 3.558468 3.963461 4.871927 5.371739 6.861380 4.908350 4.459953 7.655583 5.946921 7.222720 3.170197 4.950653 2.174993 3.033783 4.328221 3.264382 6.441731 1.107795 4.145444 4.737014 7.157603 7.383484 8.678816 7.842680 6.313840 5.755861 8.090346 7.250103 5.122315 2.598675 4.114339 7.075421 6.828963 6.846950 0.000000 2.549859 4.406731 5.464902 4.701338 6.200846 3.963607 4.082301 6.731391 4.834343 6.268138 2.659278 4.924945 2.166554 3.481397 4.634806 4.097840 6.419902 1.102020 4.538231 5.340362 6.730413 6.724877 7.816285 6.727661 4.949948 4.731098 7.021867 6.532594 5.598662 3.769271 5.119175 6.808833 6.846822 7.032241 1.779663 0.000000 3.914433 2.695521 3.728165 5.660582 7.154494 5.273932 4.646315 7.928409 6.370416 7.711800 3.384050 5.010249 2.195377 2.864729 4.244267 2.828904 6.502496 1.104381 3.008793 3.553443 7.665539 7.473930 8.998734 7.879924 6.481436 6.403285 8.545454 7.969857 4.967842 2.407546 3.904051 6.932970 7.132420 6.865123 1.774679 1.791287 0.000000 5.158183 2.560119 2.090067 6.179009 7.495287 6.239572 4.938196 8.464127 7.523280 8.669380 4.187678 4.745953 3.055762 2.708927 3.711952 2.182771 5.990733 3.111125 1.103435 2.619545 8.073597 7.468280 9.471122 8.278741 7.563377 7.859272 9.558887 9.029267 4.042947 2.551719 3.090741 6.259040 6.891880 6.095082 3.831800 3.841948 2.357197 0.000000 6.036379 3.867419 2.110396 6.449907 7.561592 6.875254 5.089914 8.732325 8.281647 9.197678 4.805961 4.404249 3.842197 2.843251 3.228321 2.199774 5.315350 4.433986 1.104810 3.343210 8.044204 7.328014 9.630747 8.591263 8.421861 8.753891 10.158032 9.503159 3.074630 3.085859 2.500369 5.575720 6.317705 5.129796 5.036646 5.275673 3.921794 1.785865 0.000000 7.817218 3.231829 1.021646 8.564824 9.767167 8.854422 7.158245 10.952390 10.238135 11.267388 6.650809 6.486102 5.407142 4.469657 5.138465 3.103669 7.416658 5.488969 2.168895 2.075185 10.161100 9.620355 11.876372 10.865335 10.403042 10.546419 12.235321 11.490500 4.820280 3.377413 3.060910 7.821824 8.344095 7.074161 5.757091 6.434401 4.718377 2.969940 2.399963 0.000000 8.369795 2.091160 2.082600 9.641766 11.004499 9.615299 8.328435 12.026901 10.852910 12.087459 7.468599 7.979688 6.107016 5.621123 6.678879 4.250931 9.144506 5.583738 3.447931 1.114288 11.450071 11.025677 13.037959 11.911689 10.932149 10.979728 12.980941 12.328419 6.632996 3.919618 4.547395 9.575877 10.006757 8.969923 5.692234 6.383463 4.608448 3.685000 4.165437 2.308604 0.000000 C17H21NO2 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 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:17,18,8,10,5,9,16,19,15,20,12,13,14,4,6,7,11,3,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1NC3CC3C3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s6;s8s9;s1s7;s7;s11;s13;s12s14;s14;s12;s13;s3s16;s2s3;s5;s5;s8;s8;s9;s9;s10;s10;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7729113 0.1572517 0.1351802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11398 LenP2D= 36349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.78D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.101036006515 -864.022134730622 0.078901275893 -864.323578198878 -0.301443468256 -864.285725047282 0.037853151596 -864.453668348919 -0.167943301637 -864.492001059222 -0.038332710303 -864.493703476710 -0.001702417489 -864.494329422020 -0.000625945309 -864.494362067485 -0.000032645466 -864.494368827827 -0.000006760342 -864.494294763009 0.000074064818 -864.494295283930 -0.000000520920 -864.494295098534 0.000000185395 -864.494295465799 -0.000000367264 -864.494295493088 -0.000000027289 -864.494295495817 -0.000000002729 -864.494295495967 -0.000000000149 -864.494295495987 -0.000000000021 -864.494295496006 -0.000000000018 -864.494295496 19 8.601568541666e+02 -5.018347212547e+03 1.791062690941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469291. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.40D+02 1.12D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.05D+02 2.18D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 8.53D-01 7.47D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.64D-04 1.35D-03. 69 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.16D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.61D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.45D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 570 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.863 -8.220 208.064 11.346 3.072 115.176 421.025 -27.839 442.607 25.580 6.147 194.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3597.600S 2018-03-17T08:20:46.000+01:00 -18.80664 -18.73636 -14.03306 -9.99485 -9.94445 -9.94169 -9.93635 -9.90752 -9.90593 -9.90531 -9.90252 -9.90151 -9.90094 -9.89958 -9.89940 -9.89760 -9.89673 -9.88976 -9.88901 -9.87353 -0.99382 -0.94410 -0.84715 -0.77646 -0.76006 -0.72290 -0.69665 -0.68914 -0.67034 -0.64656 -0.64157 -0.59770 -0.58486 -0.56422 -0.54859 -0.53859 -0.52265 -0.49910 -0.49092 -0.46998 -0.44223 -0.43955 -0.42065 -0.41557 -0.39297 -0.38971 -0.38765 -0.38452 -0.37731 -0.37278 -0.36234 -0.35715 -0.35419 -0.35097 -0.34827 -0.34339 -0.34011 -0.32916 -0.32598 -0.32412 -0.31852 -0.30195 -0.29594 -0.29163 -0.29022 -0.28399 -0.27646 -0.27186 -0.23241 -0.21974 -0.20463 -0.19629 -0.17214 -0.03797 -0.02693 -0.01181 0.02483 0.04893 0.06939 0.08659 0.08879 0.09445 0.09860 0.10172 0.10776 0.11322 0.12213 0.12352 0.13348 0.14091 0.14497 0.15139 0.15379 0.15912 0.16028 0.16389 0.16825 0.16953 0.17248 0.17505 0.17823 0.18384 0.18963 0.19379 0.19711 0.20242 0.20672 0.20921 0.21896 0.22529 0.22911 0.24191 0.25102 0.25762 0.26118 0.26460 0.26944 0.27673 0.28396 0.29199 0.29835 0.30130 0.30650 0.30970 0.31205 0.31986 0.32748 0.33210 0.33326 0.34660 0.35841 0.36566 0.36884 0.37194 0.37868 0.38488 0.38575 0.39139 0.40080 0.40258 0.40829 0.41113 0.41661 0.41906 0.43806 0.44068 0.44469 0.45482 0.46058 0.47436 0.48958 0.49407 0.50965 0.51529 0.52206 0.53794 0.54000 0.54651 0.56082 0.57357 0.59293 0.60484 0.61448 0.61785 0.63213 0.64371 0.64581 0.65849 0.69286 0.70315 0.72714 0.74783 0.76404 0.79376 0.80023 0.81059 0.82369 0.84401 0.85249 0.86197 0.88515 0.88990 0.89830 0.90548 0.92403 0.95497 0.97298 0.98990 0.99784 1.01393 1.02644 1.04426 1.05150 1.06049 1.08062 1.08603 1.10420 1.10535 1.11643 1.12072 1.13017 1.14430 1.14644 1.17610 1.18026 1.19530 1.21715 1.22368 1.24972 1.25157 1.26630 1.27955 1.29714 1.32488 1.34384 1.36395 1.39038 1.43904 1.44977 1.46768 1.66253 1.80585 22.33451 22.40107 22.51434 22.55400 22.57675 22.58930 22.61082 22.62767 22.63529 22.65788 22.67082 22.67446 22.68572 22.70124 22.77209 22.80618 22.85577 31.43743 41.52282 41.56386 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 36 37 38 39 40 41 O O N C C C C 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 H H H H -0.274455 -0.270091 -0.287662 0.149562 -0.493069 0.149342 -0.001841 -0.424420 -0.499873 -0.409097 -0.014296 0.375285 0.153438 0.459325 -0.704995 -0.573721 -0.843091 -0.843815 -0.432222 -0.056614 0.217513 0.221477 0.207088 0.209471 0.227625 0.233908 0.211657 0.212006 0.227593 0.245905 0.211769 0.226870 0.229867 0.229485 0.234730 0.252458 0.270076 0.265866 0.236545 0.298860 0.171538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.274455 -0.270091 0.011198 0.149562 -0.054079 0.149342 -0.001841 -0.007861 -0.038340 0.014567 -0.014296 0.375285 0.153438 0.459325 -0.477402 -0.116047 -0.156869 -0.086550 0.070189 0.114924 0.00000 3.21409330e-01 1.74940836e+00 1.64576880e-01 2.78862783e+02 -8.22035016e+00 2.08063764e+02 1.13464590e+01 3.07194979e+00 1.15175762e+02 -9.7785 -6.8201 -0.0005 -0.0005 -0.0005 7.0789 27.5248 38.6899 42.5999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4485 38.5910 42.5702 67.0989 87.6263 99.8810 111.1120 134.1122 149.0598 162.8798 168.2517 205.1519 242.6546 254.2479 266.9858 284.2631 299.2560 311.9880 323.2754 338.6616 368.4333 416.1261 430.0128 456.0204 462.9713 549.0074 549.9522 571.3825 579.5650 595.6119 619.2654 636.3647 677.0872 688.2306 717.4436 766.2355 776.1661 809.8996 823.8905 848.5005 878.1685 885.8357 908.5100 924.6487 952.3004 960.5605 962.3565 982.5715 1012.9362 1028.2649 1039.0781 1040.7474 1042.9468 1074.9299 1079.1073 1084.1171 1096.7767 1128.9248 1137.7585 1168.5978 1175.3503 1202.4838 1212.8243 1231.4398 1241.0550 1250.7903 1269.1077 1285.2721 1298.7733 1305.5475 1330.2832 1338.4461 1349.0280 1358.0488 1360.0452 1364.0233 1391.3301 1401.4136 1411.5146 1411.8766 1450.3105 1457.8619 1463.4910 1468.0487 1469.5669 1471.0521 1472.3305 1474.8306 1479.6675 1485.5610 1492.7231 1505.2845 1584.1308 1626.1768 1631.9586 1634.6921 2934.0861 2959.6411 2966.0869 2971.6832 2976.5137 2981.0740 2985.5530 2996.2644 3018.0379 3024.6282 3027.1665 3044.3888 3048.2610 3054.2071 3054.3154 3058.3936 3079.5001 3087.8885 3099.7404 3104.2443 3546.3327 5.8229 5.0628 4.4789 4.4737 3.3013 2.6415 1.2416 1.2652 1.7692 2.8165 2.8911 2.7287 3.4396 2.8224 2.6081 2.5927 3.0446 2.3388 2.8703 3.4033 4.1437 4.4540 4.4330 3.3348 3.7329 2.8867 1.2639 4.0391 2.8521 5.0243 5.6287 3.9863 4.4623 3.3514 2.3012 4.9272 3.7907 1.6849 1.5172 2.4481 1.6372 2.2499 1.4891 2.7721 2.6727 1.9037 2.2642 2.6944 3.6736 2.0231 1.5859 1.5764 1.7026 2.4763 1.8791 2.3532 2.7648 1.4242 1.4541 1.5972 1.9052 2.1995 2.4131 1.3217 1.6263 1.4231 1.6784 1.4806 1.1700 2.2639 1.4208 1.4619 1.8245 1.7863 1.6513 1.3030 2.2813 1.7662 2.7184 1.5123 1.1624 1.1115 1.0865 1.0877 1.1290 1.0669 1.4438 1.1436 1.1153 1.1119 1.0763 4.3480 8.0046 8.0972 5.5471 7.3668 1.0867 1.0654 1.0636 1.0386 1.0412 1.0630 1.0628 1.0613 1.0608 1.0942 1.0938 1.0992 1.0966 1.1020 1.0969 1.0974 1.0986 1.1059 1.0992 1.0903 1.0786 0.0026 0.0044 0.0048 0.0119 0.0149 0.0155 0.0090 0.0134 0.0232 0.0440 0.0482 0.0677 0.1193 0.1075 0.1095 0.1234 0.1606 0.1341 0.1767 0.2300 0.3314 0.4544 0.4830 0.4086 0.4714 0.5126 0.2252 0.7769 0.5644 1.0502 1.2718 0.9511 1.2053 0.9353 0.6979 1.7044 1.3455 0.6511 0.6068 1.0385 0.7439 1.0402 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