Gaussian 09 GINC-KIMIK2035 CBGUSER 000267290 EM64L-G09RevD.01 2-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 298.1855999999998 0 1 AuxInfo=1/0/N:21,23,22,19,20,17,18,13,14,9,12,15,7,8,16,10,11,6,3,4,5,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:38OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s7;s13;;s3s14s15;s15;s15;s17;s18;s1;s19s20;s2;s9;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5471.inp" -scrdir="/scratch/" chk=000267290.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 000267290 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 16 16 16 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 15.9949146 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 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 0 0 0 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 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 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 10 21 11 23 16 6 6 8 8 9 13 12 10 24 11 12 25 14 26 16 27 16 17 18 19 28 20 29 22 30 22 31 32 33 34 35 36 37 38 1.3593 1.455 1.3827 1.4506 1.2145 1.2223 1.2242 1.468 1.4064 1.4033 1.4756 1.4154 1.3999 1.0943 1.4353 1.3831 1.0959 1.3334 1.0987 1.4969 1.0936 1.4898 1.4019 1.4067 1.3979 1.0952 1.3953 1.0939 1.3983 1.0895 1.3999 1.0885 1.0954 1.0953 1.097 1.0897 1.098 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 5 8 8 9 6 6 7 7 7 10 1 1 9 2 2 10 8 8 11 7 7 14 13 13 16 16 16 17 3 3 14 15 15 19 15 15 20 17 17 22 18 18 22 1 1 1 32 32 33 19 19 20 2 2 2 36 36 37 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 21 23 5 8 8 9 13 13 7 12 12 10 24 24 9 11 11 10 12 12 11 25 25 14 26 26 16 27 27 17 18 18 14 15 15 19 28 28 20 29 29 22 30 30 22 31 31 32 33 34 33 34 34 20 35 35 36 37 38 37 38 38 118.8912 117.1821 123.7475 117.7775 118.4749 118.8036 122.1711 119.0162 122.0177 117.0606 120.9206 121.0363 120.1877 118.7747 113.1146 127.3863 119.499 114.9477 125.3543 119.6979 120.0424 118.2817 121.6759 122.8033 114.7414 122.4535 123.5776 123.0649 113.3113 122.5411 117.7839 119.6739 119.6395 122.1508 118.1692 119.9545 120.6924 119.3499 120.2182 119.1489 120.6326 120.1685 119.6612 120.1698 119.8749 120.0301 120.0948 109.9822 109.9808 101.4843 111.2763 111.8564 111.845 120.1088 119.9679 119.9231 101.4522 110.426 110.4589 110.9894 110.9938 112.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 10 23 23 11 11 11 4 4 5 5 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 24 24 1 1 9 9 2 2 10 10 7 7 26 26 13 13 27 27 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 30 30 18 18 31 31 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 21 21 21 11 11 23 23 23 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 9 11 32 33 34 10 12 36 37 38 7 12 7 12 6 12 6 12 10 24 10 24 14 26 14 26 11 25 11 25 1 11 1 11 2 12 2 12 8 25 8 25 16 27 16 27 3 15 3 15 3 14 3 14 19 28 19 28 20 29 20 29 22 30 22 30 22 31 22 31 20 35 20 35 19 35 19 35 179.757 -0.3634 61.5242 -61.3672 -179.9147 179.2191 -0.8832 -179.6328 62.6287 -61.8752 -179.9548 0.4116 0.0772 -179.5564 -179.5925 0.0271 1.5161 -178.8642 -0.1358 -179.7144 178.7911 -0.7875 -121.687 57.8293 59.4239 -121.0598 179.7527 -0.2313 0.1148 -179.8692 179.9936 0.1035 -0.422 179.6879 0.0711 -179.8327 179.944 0.0401 179.9599 -0.0566 -0.147 179.8366 -176.6325 0.7289 3.8881 -178.7505 103.8981 -78.3648 -73.6942 104.043 -170.0774 12.2456 9.5517 -168.1252 179.7643 0.4189 0.1419 -179.2035 179.9831 -0.2174 -0.3767 179.4228 0.1528 -179.5672 179.507 -0.2131 0.3152 -179.8866 -179.4812 0.317 -0.2155 179.9286 179.5031 -0.3528 -0.0191 179.8369 -179.8171 0.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 189 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11608 LenP2D= 36577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.65D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00322 0.00643 0.00965 0.01031 0.01200 0.01604 0.01634 0.01721 0.01791 0.01857 0.01883 0.01942 0.01978 0.02042 0.02048 0.02058 0.02076 0.02090 0.02098 0.02102 0.02105 0.02111 0.02123 0.02124 0.02228 0.02333 0.02700 0.03842 0.04327 0.09552 0.09977 0.10078 0.10622 0.10702 0.14727 0.15757 0.15962 0.15992 0.15999 0.15999 0.16000 0.16000 0.16001 0.16009 0.16040 0.16043 0.16132 0.16175 0.16647 0.20690 0.21523 0.22004 0.22139 0.23021 0.23503 0.23870 0.23964 0.24731 0.24939 0.25009 0.25093 0.25254 0.25630 0.26668 0.30254 0.31888 0.33069 0.33609 0.33900 0.33959 0.34036 0.34168 0.34223 0.34259 0.34320 0.34334 0.34361 0.34389 0.34447 0.34749 0.34843 0.34875 0.34976 0.35381 0.37606 0.38417 0.39650 0.40094 0.40862 0.41359 0.41601 0.43710 0.44507 0.44929 0.45692 0.45920 0.46900 0.47777 0.49377 0.51870 0.55280 0.60668 0.62147 0.68639 0.88777 0.93161 0.96768 RFO step: Lambda=-2.38512135D-08. 1 2 3 0.00128868 0.00000302 0.00000000 0.00000129 0.00000034 0.00000034 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.61720 2.79570 2.64545 2.77732 2.41188 2.45144 2.45407 2.77863 2.70168 2.67618 2.79207 2.67287 2.66964 2.06611 2.72077 2.65295 2.06370 2.58736 2.06571 2.81425 2.07597 2.84031 2.68745 2.68797 2.66894 2.06744 2.66065 2.06947 2.67163 2.06967 2.67761 2.07034 2.07967 2.08308 2.07903 2.07103 2.07731 2.09039 2.09051 2.15354 2.04993 2.14017 2.06277 2.08010 2.02434 2.17105 2.08625 2.13790 2.02049 2.12379 2.15889 2.09027 2.03308 1.98804 2.22283 2.07228 2.05282 2.15789 2.07240 2.11457 2.04397 2.12439 2.15788 2.04088 2.08417 2.19603 2.10549 1.97841 2.14934 2.05159 2.08112 2.05407 2.10042 2.12863 2.09551 2.10534 2.08197 2.10361 2.06351 2.11605 2.09977 2.08594 2.09748 2.09379 2.09439 2.09500 1.93640 1.93565 1.80937 1.91558 1.93517 1.92982 2.09235 2.09498 2.09583 1.83183 1.93699 1.93849 1.91812 1.91897 1.91787 2.94073 -0.20991 1.17783 -0.95585 -3.02727 3.13872 -0.01578 -3.13591 1.07608 -1.06293 -2.99685 0.19205 0.16220 -2.93209 -3.08801 0.00351 0.11368 -3.07798 0.00601 -3.08738 3.09060 -0.00279 -2.59829 0.56776 0.60540 -2.51174 3.08177 -0.03631 -0.01293 -3.13101 3.12720 -0.00619 -0.06115 3.08865 -0.00606 -3.13540 3.12609 -0.00324 -3.11602 0.00098 0.01253 3.12952 -3.01620 0.03277 0.10036 -3.13386 2.66134 -0.46821 -0.39346 2.76018 2.68583 -0.46813 -0.40411 2.72512 -3.10108 0.01137 -0.01198 3.10047 3.11373 -0.02123 0.02170 -3.11326 -0.00525 3.13504 -3.11809 0.02221 -0.01411 3.13081 3.12065 -0.01762 0.01301 -3.13600 -3.12728 0.00690 -0.00333 -3.13751 3.13494 0.00076 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 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-0.00029 0.00042 0.00024 0.00022 0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.61722 2.79572 2.64543 2.77733 2.41188 2.45144 2.45406 2.77864 2.70168 2.67620 2.79206 2.67286 2.66962 2.06610 2.72076 2.65296 2.06371 2.58736 2.06570 2.81425 2.07597 2.84031 2.68745 2.68797 2.66893 2.06744 2.66065 2.06946 2.67163 2.06967 2.67761 2.07034 2.07965 2.08311 2.07903 2.07103 2.07731 2.09038 2.09051 2.15335 2.04993 2.14020 2.06273 2.08011 2.02433 2.17105 2.08626 2.13790 2.02045 2.12383 2.15887 2.09028 2.03309 1.98814 2.22269 2.07231 2.05279 2.15792 2.07241 2.11454 2.04398 2.12441 2.15789 2.04089 2.08415 2.19601 2.10550 1.97842 2.14934 2.05159 2.08112 2.05406 2.10043 2.12863 2.09551 2.10535 2.08196 2.10361 2.06351 2.11605 2.09977 2.08594 2.09748 2.09379 2.09439 2.09500 1.93638 1.93564 1.80939 1.91558 1.93521 1.92979 2.09235 2.09498 2.09583 1.83183 1.93697 1.93850 1.91812 1.91897 1.91788 2.93712 -0.21400 1.18019 -0.95347 -3.02486 3.13904 -0.01566 -3.13609 1.07590 -1.06310 -2.99674 0.19222 0.16229 -2.93193 -3.08808 0.00337 0.11371 -3.07802 0.00607 -3.08726 3.09057 -0.00276 -2.59840 0.56759 0.60539 -2.51181 3.08171 -0.03620 -0.01293 -3.13084 3.12692 -0.00604 -0.06148 3.08875 -0.00605 -3.13519 3.12561 -0.00353 -3.11559 0.00122 0.01275 3.12956 -3.01624 0.03273 0.10039 -3.13383 2.66136 -0.46819 -0.39344 2.76020 2.68578 -0.46817 -0.40414 2.72510 -3.10107 0.01137 -0.01199 3.10045 3.11373 -0.02124 0.02172 -3.11325 -0.00525 3.13504 -3.11808 0.02221 -0.01411 3.13080 3.12065 -0.01762 0.01301 -3.13601 -3.12727 0.00690 -0.00333 -3.13750 3.13493 0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.006079 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.275797e-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 R36 R37 R38 R39 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 10 21 11 23 16 6 6 8 8 9 13 12 10 24 11 12 25 14 26 16 27 16 17 18 19 28 20 29 22 30 22 31 32 33 34 35 36 37 38 1.385 1.4794 1.3999 1.4697 1.2763 1.2972 1.2986 1.4704 1.4297 1.4162 1.4775 1.4144 1.4127 1.0933 1.4398 1.4039 1.0921 1.3692 1.0931 1.4892 1.0986 1.503 1.4221 1.4224 1.4123 1.094 1.408 1.0951 1.4138 1.0952 1.4169 1.0956 1.1005 1.1023 1.1002 1.0959 1.0993 1.1062 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 4 4 5 8 8 9 6 6 7 7 7 10 1 1 9 2 2 10 8 8 11 7 7 14 13 13 16 16 16 17 3 3 14 15 15 19 15 15 20 17 17 22 18 18 22 1 1 1 32 32 33 19 19 20 2 2 2 36 36 37 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 21 23 5 8 8 9 13 13 7 12 12 10 24 24 9 11 11 10 12 12 11 25 25 14 26 26 16 27 27 17 18 18 14 15 15 19 28 28 20 29 29 22 30 30 22 31 31 32 33 34 33 34 34 20 35 35 36 37 38 37 38 38 123.3886 117.4526 122.623 118.1879 119.1812 115.9863 124.3921 119.5333 122.4928 115.7656 121.6843 123.6955 119.7639 116.4868 113.9062 127.3589 118.7329 117.6181 123.6379 118.7399 121.1561 117.1111 121.7186 123.6372 116.934 119.4142 125.823 120.6355 113.3547 123.1479 117.5475 119.2395 117.6898 120.3453 121.9613 120.0638 120.6274 119.288 120.528 118.2304 121.2405 120.308 119.5153 120.1766 119.9655 119.9996 120.0346 110.9475 110.9044 103.6692 109.7544 110.8771 110.5707 119.8829 120.0335 120.0822 104.9563 110.9813 111.0674 109.9 109.9489 109.886 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 10 10 10 23 23 11 11 11 4 4 5 5 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 24 24 1 1 9 9 2 2 10 10 7 7 26 26 13 13 27 27 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 30 30 18 18 31 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 21 21 21 11 11 23 23 23 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 9 11 32 33 34 10 12 36 37 38 7 12 7 12 6 12 6 12 10 24 10 24 14 26 14 26 11 25 11 25 1 11 1 11 2 12 2 12 8 25 8 25 16 27 16 27 3 15 3 15 3 14 3 14 19 28 19 28 20 29 20 29 22 30 22 30 22 31 22 31 20 35 20 35 19 35 19 168.4914 -12.0271 67.4846 -54.7661 -173.45 179.8356 -0.9041 -179.6744 61.6549 -60.9012 -171.7068 11.0037 9.2931 -167.9964 -176.9301 0.2012 6.5136 -176.3551 0.3444 -176.8937 177.0785 -0.1596 -148.871 32.5302 34.6869 -143.9119 176.5726 -2.0804 -0.7407 -179.3937 179.1752 -0.3548 -3.5034 176.9666 -0.3475 -179.645 179.112 -0.1856 -178.5345 0.0559 0.7179 179.3084 -172.8155 1.8773 5.7504 -179.5568 152.4835 -26.8262 -22.5434 158.1468 153.8866 -26.8217 -23.1536 156.1381 -177.6787 0.6514 -0.6862 177.644 178.4037 -1.2165 1.2436 -178.3767 -0.3009 179.6248 -178.6535 1.2723 -0.8085 179.382 178.8002 -1.0093 0.7452 -179.6795 -179.18 0.3952 -0.1908 -179.7658 179.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 AuxInfo=1/0/N:21,23,22,19,20,17,18,13,14,9,12,15,7,8,16,10,11,6,3,4,5,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:38OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s7;s13;;s3s14s15;s15;s15;s17;s18;s1;s19s20;s2;s9;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849150 0.000000 6.895461 8.603018 0.000000 6.283992 5.008327 7.291654 0.000000 6.301187 5.999556 5.326338 2.157596 0.000000 5.622790 4.916680 6.087882 1.222347 1.224154 0.000000 3.615939 4.209056 4.613206 3.594109 2.799690 2.514387 0.000000 4.154846 3.728202 5.802499 2.306847 2.316682 1.467965 1.406421 0.000000 2.302507 3.666635 4.986683 4.725269 4.198498 3.782402 1.403288 2.418480 0.000000 1.359278 2.376180 6.370107 4.931538 4.998007 4.269897 2.440247 2.802893 1.399944 0.000000 2.505367 1.382747 7.291748 4.070544 4.735053 3.738621 2.830587 2.424183 2.449224 1.435286 0.000000 3.725995 2.457273 7.045536 2.687543 3.567262 2.459463 2.455069 1.415447 2.809906 2.437211 1.383099 0.000000 4.778441 5.683132 3.308905 4.190587 2.594741 2.970587 1.475618 2.522993 2.481027 3.777485 4.305886 3.819760 0.000000 5.252995 6.494489 2.348153 5.170813 3.455468 3.973408 2.467260 3.571983 3.106378 4.447124 5.154947 4.799796 1.333415 0.000000 7.808562 8.812085 2.370641 6.200735 4.112814 5.142997 4.689572 5.417187 5.607736 6.931092 7.446436 6.791212 3.316688 2.562373 0.000000 6.614981 7.973221 1.214460 6.213848 4.225558 5.034748 3.866275 4.902447 4.512646 5.887742 6.624577 6.207897 2.495328 1.496929 1.489772 0.000000 7.919519 8.459698 3.633265 5.199724 3.187655 4.287562 4.515494 4.883585 5.667854 6.868269 7.113608 6.246078 3.341541 2.965720 1.401877 2.536036 0.000000 9.061291 10.197034 2.806457 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0.51207 0.21533 0.51788 0.24151 0.51910 0.24610 0.51438 0.24670 0.51444 0.24708 0.51647 0.25460 0.51874 0.24699 0.51378 0.24192 0.51561 0.24890 0.51549 0.24872 6.0191 -0.4544 2.3541 6.4790 -90.1169 -140.8032 -137.2000 -8.0504 -0.3687 -7.0193 32.5898 -18.0965 -14.4933 -8.0504 -0.3687 -7.0193 146.5155 68.7580 -47.9331 41.8772 44.3039 46.0672 44.6047 42.6165 -21.3204 5.4664 -8662.1232 -1731.9564 -952.9756 157.6920 -67.0383 280.6522 -498.9089 -203.8117 -467.4533 -1986.5261 -1908.9992 -485.7392 -34.7910 -142.3489 61.5452 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 0 298.1855999999998 AuxInfo=1/0/N:21,23,22,19,20,17,18,13,14,9,12,15,7,8,16,10,11,6,3,4,5,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:38OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s7;s13;;s3s14s15;s15;s15;s17;s18;s1;s19s20;s2;s9;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932471 0.000000 6.847987 8.771535 0.000000 6.371939 5.001500 7.857287 0.000000 6.423626 6.072486 5.879219 2.277219 0.000000 5.673713 4.912936 6.566722 1.297245 1.298638 0.000000 3.686499 4.290426 4.829981 3.690443 2.878723 2.542546 0.000000 4.205291 3.757490 6.127954 2.376324 2.389675 1.470389 1.429668 0.000000 2.345129 3.715774 5.071351 4.787121 4.279248 3.791781 1.416172 2.413240 0.000000 1.384964 2.429282 6.436963 4.995791 5.097032 4.295017 2.494220 2.828474 1.412712 0.000000 2.532001 1.399913 7.460490 4.113830 4.825094 3.755108 2.891749 2.454820 2.454438 1.439768 0.000000 3.764358 2.471434 7.305520 2.711041 3.622592 2.443505 2.483698 1.414420 2.793947 2.446959 1.403883 0.000000 4.835437 5.765076 3.612572 4.338150 2.731869 3.057389 1.477499 2.571628 2.500270 3.824469 4.367263 3.860969 0.000000 5.147365 6.601930 2.369236 5.607514 3.832014 4.311572 2.509738 3.775757 3.019291 4.417085 5.243980 4.965142 1.369170 0.000000 7.688353 8.902030 2.413790 6.615005 4.421088 5.427336 4.613491 5.529779 5.473185 6.869332 7.504706 6.910039 3.139528 2.616613 0.000000 6.509116 8.070469 1.276311 6.661062 4.629779 5.381484 3.908656 5.092687 4.452422 5.860635 6.705469 6.362115 2.545440 1.489238 1.503028 0.000000 7.976318 8.731312 3.680291 5.733180 3.475479 4.656503 4.525609 5.107207 5.655064 6.966971 7.342818 6.518929 3.176337 3.122119 1.422138 2.572773 0.000000 8.810303 10.161819 2.849752 7.840557 5.674262 6.699509 5.892692 6.829853 6.670308 8.074028 8.769213 8.203321 4.419054 3.846956 1.422410 2.501970 2.453957 0.000000 9.285465 9.842015 4.838284 6.293448 4.149488 5.406942 5.736464 6.121344 6.946161 8.218540 8.471777 7.519932 4.453592 4.521109 2.455524 3.855280 1.412340 2.824564 0.000000 10.004146 11.122790 4.242422 8.252125 6.105123 7.234723 6.860235 7.611096 7.788623 9.168788 9.726568 9.011797 5.405205 5.045967 2.457673 3.808172 2.832519 1.407955 2.450010 0.000000 1.479419 2.770427 8.299809 7.180220 7.590832 6.689132 4.995635 5.254383 3.741946 2.522287 3.084190 4.477044 6.236241 6.620142 9.143752 7.981043 9.396919 10.254546 10.679292 11.433781 0.000000 10.219263 10.979270 5.067817 7.559368 5.456358 6.671427 6.795079 7.303917 7.910370 9.234714 9.595077 8.709119 5.420899 5.320815 2.838262 4.339541 2.451270 2.446003 1.413766 1.416932 11.628977 0.000000 4.400906 1.469695 9.879075 4.791277 6.344771 5.083622 5.171608 4.272719 4.907327 3.767021 2.452914 2.858409 6.626933 7.608204 9.730801 9.061068 9.372541 11.014641 10.357852 11.856177 4.133166 11.556989 0.000000 2.479250 4.564677 4.420479 5.782838 4.994143 4.704717 2.176744 3.416466 1.093336 2.137492 3.426339 3.885673 2.708216 2.754394 5.265375 4.047827 5.715608 6.349800 7.063460 7.580014 3.940164 7.892133 5.858228 0.000000 4.698204 2.763647 8.243730 2.288492 3.860119 2.575772 3.446984 2.144999 3.884777 3.454346 2.185308 1.092064 4.714523 5.884423 7.636147 7.232672 7.082126 8.928532 7.949405 9.623293 5.205018 9.183891 2.548412 4.976939 0.000000 5.719320 6.351244 3.988584 4.077512 2.285599 2.869530 2.200245 2.851731 3.397279 4.626513 4.963612 4.225004 1.093124 2.130643 2.843340 2.791433 2.624110 4.034790 3.710078 4.806309 7.060276 4.674207 7.054666 3.681782 4.916215 0.000000 4.605335 6.374473 2.555063 6.142660 4.572950 4.872852 2.762357 4.096238 2.796670 4.096416 5.102393 5.079830 2.148106 1.098554 3.525745 2.172959 4.097557 4.671594 5.508274 5.945245 6.080068 6.296425 7.499059 2.307447 6.067702 3.111348 0.000000 7.360335 7.907778 4.025155 4.869228 2.593387 3.778466 3.834603 4.274679 5.044119 6.277496 6.541364 5.663974 2.673247 2.844158 2.191963 2.819267 1.094043 3.451608 2.168737 3.926210 8.753132 3.436531 8.491995 5.257557 6.188163 2.250169 3.746675 0.000000 8.846255 10.474471 2.516550 8.608330 6.493838 7.422390 6.286960 7.369193 6.862118 8.263619 9.105046 8.690257 4.853047 4.089234 2.167064 2.661191 3.436304 1.095114 3.919294 2.186535 10.278318 3.447269 11.434206 6.376432 9.496869 4.632637 4.750493 4.345345 0.000000 9.688197 9.935413 5.796642 5.955041 3.964769 5.242908 6.042419 6.183137 7.349227 8.530491 8.608402 7.530482 4.925029 5.187268 3.445017 4.740767 2.172171 3.919736 1.095223 3.444147 11.036900 2.180573 10.304380 7.609428 7.817781 4.136131 6.156920 2.487204 5.014361 0.000000 10.885673 12.099221 4.901949 9.275056 7.163828 8.276692 7.851864 8.634373 8.721598 10.105378 10.707621 10.024689 6.396969 5.987267 3.449550 4.675288 3.928094 2.173736 3.443040 1.095575 12.306738 2.182192 12.855760 8.447185 10.645816 5.803273 6.843375 5.021752 2.523782 4.350372 0.000000 2.136342 2.477327 8.886622 7.188532 7.767126 6.806527 5.363732 5.435018 4.219905 2.902881 3.115783 4.497083 6.686662 7.098229 9.655345 8.515255 9.795590 10.844220 11.071031 12.001702 1.100513 12.107101 3.694095 4.560963 5.087025 7.525421 6.524676 9.058378 10.933765 11.348955 12.921040 0.000000 2.137182 2.624764 8.756027 7.049285 7.664078 6.678799 5.191003 5.296239 4.063462 2.822474 3.092292 4.419095 6.464550 7.013849 9.425699 8.361005 9.637006 10.501116 10.854415 11.620115 1.102317 11.783367 3.834550 4.371211 5.042655 7.163342 6.619309 9.019105 10.551725 11.184307 12.475796 1.801741 0.000000 2.041651 3.865824 8.459492 8.190004 8.437581 7.617750 5.715384 6.158869 4.361285 3.345766 4.126069 5.500342 6.823256 7.029278 9.560027 8.302807 9.952911 10.596822 11.272923 11.838187 1.100178 12.149234 5.205064 4.296386 6.276888 7.696069 6.388814 9.376722 10.510669 11.710058 12.662844 1.812309 1.810448 0.000000 11.234861 11.864507 6.137376 8.160409 6.165400 7.389580 7.750876 8.150179 8.914120 10.211543 10.495176 9.538337 6.420714 6.395736 3.934199 5.435334 3.443310 3.439010 2.179631 2.183005 12.627329 1.095940 12.363026 8.940250 9.933397 5.608835 7.379827 4.338286 4.356196 2.512833 2.514624 13.094520 12.744880 13.175474 0.000000 4.835942 2.049951 10.776841 5.861770 7.441581 6.182650 6.158325 5.341541 5.742228 4.479203 3.326241 3.929753 7.628106 8.552633 10.751022 10.018353 10.436734 12.027992 11.443439 12.902882 4.231449 12.634987 1.099266 6.614199 3.641671 8.097899 8.366422 9.558724 12.406904 11.400592 13.894490 3.652689 3.884621 5.216015 13.450693 0.000000 4.894487 2.132579 9.898419 4.421833 6.024591 4.799195 5.200713 4.178944 5.117567 4.124842 2.774448 2.841658 6.611816 7.580715 9.636806 9.028553 9.159761 10.973939 10.109377 11.770708 4.810588 11.377414 1.106185 6.117910 2.335738 7.029764 7.479808 8.207327 11.464605 9.972485 12.806019 4.250745 4.704139 5.877976 12.159014 1.805499 0.000000 4.890407 2.133697 9.994902 4.399225 6.136301 4.842052 5.209281 4.190434 5.118692 4.121088 2.770454 2.844098 6.603589 7.711880 9.656108 9.109440 9.251142 10.887737 10.143659 11.646791 4.708247 11.306046 1.106248 6.102828 2.349109 6.875732 7.748240 8.420644 11.342756 10.059217 12.622197 4.477664 4.205179 5.780484 12.060128 1.806091 1.811055 0.000000 0.4976442 0.1197784 0.0979896 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11543 LenP2D= 36223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.70846259405 -1085.22179130883 0.486671285216 -1083.43590113999 1.785890168842 -1085.96934240586 -2.533441265866 -1086.05557158757 -0.086229181709 -1086.05338140334 0.002190184228 -1086.13790784558 -0.084526442237 -1086.14947492240 -0.011567076826 -1086.15036257154 -0.000887649140 -1086.15058208948 -0.000219517941 -1086.15059692047 -0.000014830986 -1086.15062560800 -0.000028687532 -1086.15059106419 0.000034543815 -1086.15062855747 -0.000037493282 -1086.15063031155 -0.000001754078 -1086.15063061452 -0.000000302970 -1086.15063065645 -0.000000041936 -1086.15063066540 -0.000000008944 -1086.15063066630 -0.000000000900 -1086.15063066635 -0.000000000056 -1086.15063066639 -0.000000000033 -1086.15063067 21 1.082610932843e+03 -6.145238717181e+03 2.172719753142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36808677e+00 -1.78758296e-01 9.26191847e-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 36 37 38 8 8 8 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 0.001980575 -0.004945483 -0.002976845 0.003071167 0.004784097 0.004225763 -0.019509986 -0.047651570 -0.060518543 0.045355147 0.064299795 0.058691506 -0.092614537 0.005017535 -0.023834650 0.043871794 -0.056278239 -0.026477890 -0.009930466 -0.000869774 -0.004249035 0.015226742 -0.002041101 -0.000314697 -0.005194763 0.002211744 0.002429000 -0.013875424 0.005083841 0.000599462 -0.001013167 -0.014041272 -0.010107110 -0.006119042 0.013291852 0.007055858 0.013291113 0.018497766 -0.004571099 -0.013815243 -0.015747537 0.000889207 0.002056793 -0.004177644 -0.005453062 0.015583204 0.039916693 0.050646765 0.013941402 0.004085028 0.007145856 -0.007047472 -0.006399943 -0.007601335 0.003059943 0.006886292 0.006689861 -0.008187578 -0.003725120 -0.004260896 0.007038638 -0.016141160 -0.009054881 -0.007640705 0.006935492 0.006153731 0.009936252 -0.008168520 -0.002494955 0.001070789 0.001145350 0.000432439 -0.001759553 -0.001313680 -0.001216441 -0.005102197 -0.003531405 0.000749296 0.005341084 -0.001495677 0.001974728 -0.002232218 -0.000813980 -0.001069496 0.001174861 -0.000977966 -0.000837749 0.000933201 0.002768823 0.002550845 -0.004708099 -0.000834263 -0.000895048 0.004796605 -0.002027279 0.001015710 0.005197942 -0.001064774 -0.000285375 0.006987263 -0.002275663 0.000470851 -0.003122595 0.002275517 0.002118291 0.003359725 0.006044292 0.005119637 -0.001767489 0.003109743 0.007405846 0.000366293 0.008168192 -0.000145545 0.092614537 0.018589891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1086.18738335992 -1086.18779289131 -0.000409531391 -1086.18778684586 0.000006045448 -1086.18779566591 -0.000008820050 -1086.18804848211 -0.000252816200 -1086.18800907079 0.000039411324 -1086.18804817359 -0.000039102803 -1086.18805047955 -0.000002305954 -1086.18805082309 -0.000000343539 -1086.18805087849 -0.000000055402 -1086.18805087973 -0.000000001240 -1086.18805088001 -0.000000000283 -1086.18805088016 -0.000000000150 -1086.18805088011 0.000000000053 -1086.18805088 14 1.081117192477e+03 -6.079917301662e+03 2.140918991325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828065 -18.822480 -18.798088 -18.796410 -18.747589 -14.209698 -10.007008 -10.004849 -9.985822 -9.981702 -9.977649 -9.964636 -9.959325 -9.943468 -9.935386 -9.934840 -9.921066 -9.918405 -9.913795 -9.910673 -9.910230 -9.909240 -9.908426 -1.104907 -1.009489 -0.991098 -0.948240 -0.939409 -0.827104 -0.780716 -0.754192 -0.750281 -0.710982 -0.690414 -0.679051 -0.677879 -0.671305 -0.626417 -0.598025 -0.578998 -0.557533 -0.545566 -0.540518 -0.509075 -0.500802 -0.490769 -0.483582 -0.466843 -0.463956 -0.452205 -0.445703 -0.437539 -0.426878 -0.426217 -0.424829 -0.419265 -0.404962 -0.400179 -0.397384 -0.387516 -0.376380 -0.374582 -0.367772 -0.355376 -0.350141 -0.342515 -0.328158 -0.324367 -0.318670 -0.315497 -0.307635 -0.300001 -0.295717 -0.270948 -0.264964 -0.253769 -0.238708 -0.231343 -0.230211 -0.229529 -0.213308 -0.198627 -0.138778 -0.104671 -0.067528 -0.051695 -0.039960 -0.026265 -0.001395 0.022649 0.030538 0.052817 0.066789 0.079396 0.087791 0.096494 0.103127 0.111329 0.114600 0.127899 0.134010 0.135857 0.138714 0.140501 0.142545 0.149122 0.156850 0.160543 0.163406 0.167097 0.170849 0.180477 0.190585 0.196677 0.200042 0.201972 0.210144 0.213330 0.221126 0.225490 0.231370 0.235125 0.243201 0.248101 0.260427 0.264328 0.267380 0.271936 0.275452 0.285217 0.291729 0.295526 0.300623 0.310335 0.316450 0.322320 0.324772 0.332269 0.340483 0.343192 0.347400 0.360486 0.364908 0.368877 0.371422 0.375268 0.382642 0.386307 0.391527 0.394929 0.399315 0.400647 0.407760 0.413574 0.418318 0.427784 0.436748 0.440435 0.449520 0.460943 0.465026 0.470854 0.477078 0.492453 0.507351 0.513766 0.533622 0.535956 0.548272 0.558545 0.569041 0.573487 0.580527 0.594259 0.602962 0.616780 0.625134 0.627891 0.638775 0.664793 0.671162 0.681533 0.696410 0.705800 0.715082 0.719224 0.731838 0.744742 0.756673 0.782482 0.793133 0.798588 0.809797 0.823518 0.827503 0.851545 0.868505 0.882827 0.894866 0.903645 0.911759 0.921147 0.944613 0.951016 0.966765 0.973692 0.998641 1.012507 1.021949 1.028087 1.044979 1.058393 1.065968 1.070650 1.082376 1.092603 1.108799 1.119990 1.123429 1.131016 1.162155 1.176422 1.192110 1.275512 1.286089 1.298865 1.336085 1.340424 1.364957 1.415735 1.426445 1.494804 1.585197 1.673726 1.743198 1.753047 1.794150 22.232605 22.361086 22.483702 22.489103 22.495798 22.522757 22.553912 22.564057 22.577571 22.603626 22.650585 22.670558 22.682957 22.685409 22.724494 22.763121 22.775853 31.349453 41.459500 41.522635 41.530674 41.551575 41.568163 29.116344 29.116321 29.116582 29.116951 29.117329 22.047043 15.955811 15.955689 15.955631 15.953212 15.958186 15.958208 15.954186 15.952244 15.952748 15.953616 15.953638 15.953709 15.956061 15.953922 15.955690 15.955638 15.954562 2.482132 2.482744 2.626771 2.811579 2.600251 1.627820 1.514401 1.758344 1.757938 1.701256 1.694286 1.715098 1.687551 1.670512 1.859619 1.714738 1.594290 1.598432 1.503384 1.794756 1.853685 1.355801 1.715829 1.760684 1.687926 1.712253 1.328609 1.225374 2.341115 1.326080 1.249552 1.322958 1.508398 1.417788 1.394681 1.451141 1.311364 1.179073 1.149774 1.633886 1.516048 1.747921 1.421299 2.144366 1.294259 1.634645 1.428148 1.517490 1.424794 2.149427 1.783749 2.351913 2.206592 2.114446 1.328353 1.806098 1.383363 1.973505 2.346988 2.415740 1.867194 1.562265 1.809119 1.412999 1.728865 2.047362 1.764655 2.023223 2.788477 1.284432 1.818075 1.694285 1.472668 1.505797 1.583268 1.983425 1.426064 1.267433 1.757790 1.312746 1.580193 1.159087 2.052817 1.597330 1.414167 1.229788 1.756416 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0.27072 0.33327 1.13275 0.85885 0.98916 0.93126 1.21759 0.99456 1.07688 0.37235 0.28119 0.36750 1.13274 0.85883 0.98710 0.93972 0.87044 1.29502 1.12469 0.17958 0.43913 0.39758 1.15966 0.83048 0.89161 0.65474 0.95378 0.98026 0.97471 0.08763 0.17278 0.27874 1.17435 0.81385 0.75535 0.43741 0.92363 0.86534 0.81392 -0.12904 -0.14201 0.06376 1.17432 0.81378 0.75184 0.45803 0.89984 0.82770 0.85748 -0.09898 0.00349 0.12837 1.17432 0.81395 0.74726 0.59007 0.89946 0.89148 0.84293 0.15226 0.17907 0.21287 1.17444 0.81386 0.77310 0.33810 0.92244 0.80025 0.81068 -0.04294 0.06415 0.15480 1.17439 0.81395 0.76677 0.32818 0.76622 0.91810 0.86610 -0.03155 0.01148 0.13599 1.17426 0.81396 0.74385 0.58993 0.90908 0.90354 0.83926 0.16008 0.16907 0.23138 1.17442 0.81386 0.76134 0.54533 0.90030 0.96874 0.72429 0.03032 0.09697 0.23582 1.17442 0.81394 0.75446 0.57960 0.90280 0.94253 0.75625 0.08081 0.07516 0.23765 1.17437 0.81388 0.75371 0.46022 0.88098 0.86004 0.86139 -0.03614 -0.00442 -0.04735 1.17461 0.81375 0.78970 0.38256 0.91542 0.84502 0.71414 0.02608 0.06849 0.17420 1.17440 0.81393 0.75523 0.57824 0.90758 0.84176 0.85677 0.17454 0.10268 0.15622 1.17441 0.81401 0.75568 0.55624 0.86835 0.87341 0.86109 0.07957 0.15728 0.21508 1.17441 0.81413 0.75520 0.52981 0.87609 0.86707 0.86318 0.01693 0.17401 0.17560 1.17441 0.81414 0.75431 0.53547 0.89784 0.85542 0.85324 0.16078 0.06301 0.12834 1.17438 0.81426 0.75343 0.68293 0.67329 0.98023 0.97100 0.05687 0.19396 0.19189 1.17445 0.81414 0.75854 0.53535 0.88936 0.86400 0.83956 0.12008 0.15432 0.08214 1.17436 0.81429 0.74943 0.69443 0.91218 0.81694 0.90346 0.19361 0.11919 0.15668 0.50886 0.20379 0.50420 0.19737 0.50949 0.19486 0.51023 0.23479 0.51337 0.19795 0.51107 0.21721 0.51498 0.24599 0.51564 0.25312 0.51138 0.24357 0.51186 0.25476 0.51298 0.25097 0.51557 0.25258 0.51226 0.23878 0.51068 0.25321 0.51060 0.25354 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 O O O 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 -0.253767 -0.277854 -0.234083 -0.222086 -0.224829 0.015613 0.423437 0.184125 -0.503673 0.191115 0.250384 -0.534431 -0.251380 -0.317623 0.283306 0.096035 -0.361348 -0.355114 -0.246434 -0.236955 -0.492244 -0.231918 -0.534578 0.287353 0.298423 0.295643 0.254980 0.288678 0.271712 0.239029 0.231233 0.245049 0.233376 0.236054 0.231849 0.248960 0.236101 0.235864 0.00000 2.78779058e+00 3.32119840e-01 -2.17831705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0859 0.8442 -0.5537 7.1574 -89.3925 -147.2643 -135.5174 -16.4138 2.1119 -5.2115 34.6656 -23.2063 -11.4593 -16.4138 2.1119 -5.2115 214.3739 116.8835 -124.3502 63.2171 100.0247 -30.7402 31.1911 24.9632 -48.0266 16.2837 -8852.8060 -2116.5430 -951.3138 -134.8083 43.5141 65.8175 -528.6841 -225.6025 -468.5158 -2075.5576 -1847.9959 -530.4125 -7.9224 -196.1667 68.2297 0 -1086.1880509 4.943E-9 5.557E-6 25.7730002,-17.2532842,-8.519716,-12.2032555,1.570118,-3.8746434 C01 [X(C17H15N1O5)] 2.7877906 0.3321198 -0.2178317 @ -0.000002871 -0.000011296 0.000018292 0.000006922 0.000018014 0.000013829 0.000001590 -0.000003586 0.000000434 0.000011788 0.000007901 -0.000001666 0.000005004 0.000000051 -0.000005479 -0.000018582 -0.000010232 -0.000002431 0.000001441 -0.000000757 0.000003820 0.000004475 0.000000745 -0.000002128 -0.000001799 -0.000007037 -0.000001555 0.000008591 0.000013538 -0.000000936 -0.000014237 0.000000380 0.000007832 -0.000002450 0.000005971 -0.000002375 0.000004744 0.000002477 -0.000004300 -0.000007429 -0.000006919 0.000001314 0.000001857 -0.000001197 -0.000003709 0.000001817 0.000005069 -0.000000587 -0.000000870 0.000002831 -0.000001454 -0.000000573 0.000000117 -0.000001672 -0.000000096 0.000000368 -0.000006023 0.000001238 -0.000001065 -0.000004758 0.000009080 -0.000011936 -0.000008438 -0.000000133 0.000000136 -0.000006515 -0.000001792 -0.000000241 0.000008158 0.000001211 -0.000000368 0.000002554 -0.000001401 0.000002474 0.000001010 -0.000001176 -0.000000373 -0.000000484 0.000001545 0.000001284 0.000002811 -0.000002305 0.000001394 -0.000002665 0.000002167 -0.000002331 -0.000002252 -0.000001197 0.000002409 -0.000005920 0.000001209 -0.000001804 -0.000005406 -0.000004392 -0.000002781 -0.000002008 0.000002571 -0.000004935 0.000007582 -0.000004197 -0.000002981 0.000005928 0.000000351 0.000000603 -0.000007095 -0.000000550 0.000000637 0.000003897 -0.000002341 0.000003111 0.000001789 0.000000788 0.000000328 0.000000608 298.1855999999998 AuxInfo=1/0/N:21,23,22,19,20,17,18,13,14,9,12,15,7,8,16,10,11,6,3,4,5,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:38OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s7;s13;;s3s14s15;s15;s15;s17;s18;s1;s19s20;s2;s9;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000267290 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:21,23,22,19,20,17,18,13,14,9,12,15,7,8,16,10,11,6,3,4,5,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:38OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s7;s13;;s3s14s15;s15;s15;s17;s18;s1;s19s20;s2;s9;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6638.inp" -scrdir="/scratch/" chk=000267290-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 000267290 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 16 16 16 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 15.9949146 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 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 0 0 0 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 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| 0.000131 0.000038 0.096545 0.027902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.373830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1771.6930973661 260 612 260 82 82 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 38 38 38 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 0 298.1855999999998 AuxInfo=1/0/N:21,23,22,19,20,17,18,13,14,9,12,15,7,8,16,10,11,6,3,4,5,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:38OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s7;s13;;s3s14s15;s15;s15;s17;s18;s1;s19s20;s2;s9;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932471 0.000000 6.847987 8.771534 0.000000 6.371940 5.001500 7.857286 0.000000 6.423626 6.072487 5.879218 2.277219 0.000000 5.673713 4.912935 6.566722 1.297245 1.298639 0.000000 3.686500 4.290426 4.829980 3.690443 2.878723 2.542545 0.000000 4.205291 3.757490 6.127954 2.376324 2.389676 1.470389 1.429668 0.000000 2.345130 3.715774 5.071350 4.787121 4.279248 3.791781 1.416172 2.413240 0.000000 1.384964 2.429282 6.436962 4.995791 5.097032 4.295016 2.494220 2.828474 1.412712 0.000000 2.532001 1.399913 7.460490 4.113831 4.825095 3.755108 2.891749 2.454820 2.454438 1.439768 0.000000 3.764359 2.471435 7.305520 2.711041 3.622593 2.443505 2.483698 1.414419 2.793947 2.446958 1.403883 0.000000 4.835437 5.765076 3.612571 4.338150 2.731869 3.057389 1.477499 2.571629 2.500270 3.824469 4.367264 3.860969 0.000000 5.147366 6.601931 2.369234 5.607514 3.832014 4.311573 2.509738 3.775757 3.019292 4.417085 5.243981 4.965143 1.369171 0.000000 7.688354 8.902031 2.413790 6.615005 4.421088 5.427337 4.613491 5.529780 5.473185 6.869333 7.504706 6.910039 3.139529 2.616613 0.000000 6.509116 8.070469 1.276309 6.661063 4.629780 5.381484 3.908656 5.092687 4.452422 5.860634 6.705469 6.362115 2.545440 1.489237 1.503029 0.000000 7.976319 8.731313 3.680291 5.733181 3.475479 4.656504 4.525610 5.107207 5.655064 6.966971 7.342819 6.518929 3.176337 3.122119 1.422137 2.572774 0.000000 8.810303 10.161819 2.849752 7.840557 5.674261 6.699509 5.892692 6.829853 6.670308 8.074028 8.769213 8.203320 4.419054 3.846955 1.422409 2.501970 2.453957 0.000000 9.285465 9.842015 4.838284 6.293447 4.149487 5.406942 5.736463 6.121344 6.946161 8.218540 8.471777 7.519932 4.453592 4.521109 2.455524 3.855281 1.412340 2.824564 0.000000 10.004146 11.122790 4.242422 8.252124 6.105122 7.234723 6.860235 7.611096 7.788623 9.168787 9.726568 9.011797 5.405205 5.045967 2.457673 3.808172 2.832518 1.407955 2.450010 0.000000 1.479419 2.770426 8.299809 7.180219 7.590831 6.689131 4.995635 5.254383 3.741946 2.522287 3.084189 4.477044 6.236240 6.620142 9.143752 7.981043 9.396919 10.254546 10.679291 11.433780 0.000000 10.219264 10.979270 5.067817 7.559367 5.456357 6.671427 6.795079 7.303917 7.910370 9.234713 9.595077 8.709119 5.420900 5.320815 2.838262 4.339542 2.451269 2.446003 1.413766 1.416932 11.628976 0.000000 4.400906 1.469695 9.879074 4.791277 6.344772 5.083622 5.171608 4.272718 4.907327 3.767021 2.452913 2.858409 6.626932 7.608204 9.730801 9.061068 9.372541 11.014641 10.357851 11.856177 4.133165 11.556988 0.000000 2.479251 4.564677 4.420478 5.782837 4.994143 4.704716 2.176744 3.416465 1.093336 2.137492 3.426339 3.885672 2.708215 2.754394 5.265375 4.047827 5.715607 6.349800 7.063460 7.580014 3.940164 7.892133 5.858227 0.000000 4.698204 2.763647 8.243729 2.288493 3.860119 2.575771 3.446984 2.144999 3.884777 3.454346 2.185308 1.092064 4.714523 5.884424 7.636148 7.232672 7.082126 8.928532 7.949404 9.623293 5.205017 9.183891 2.548412 4.976938 0.000000 5.719320 6.351244 3.988584 4.077512 2.285599 2.869530 2.200245 2.851731 3.397279 4.626512 4.963612 4.225004 1.093124 2.130643 2.843340 2.791433 2.624110 4.034790 3.710078 4.806309 7.060276 4.674207 7.054666 3.681781 4.916215 0.000000 4.605334 6.374473 2.555062 6.142660 4.572950 4.872852 2.762357 4.096239 2.796669 4.096416 5.102393 5.079830 2.148106 1.098555 3.525746 2.172960 4.097557 4.671595 5.508274 5.945246 6.080067 6.296426 7.499058 2.307447 6.067702 3.111348 0.000000 7.360335 7.907779 4.025154 4.869228 2.593387 3.778466 3.834603 4.274680 5.044119 6.277496 6.541365 5.663974 2.673247 2.844158 2.191963 2.819267 1.094043 3.451608 2.168737 3.926209 8.753132 3.436531 8.491994 5.257556 6.188163 2.250169 3.746676 0.000000 8.846255 10.474471 2.516550 8.608330 6.493837 7.422389 6.286959 7.369193 6.862117 8.263619 9.105046 8.690256 4.853047 4.089233 2.167063 2.661190 3.436303 1.095114 3.919294 2.186535 10.278318 3.447269 11.434205 6.376432 9.496869 4.632636 4.750494 4.345344 0.000000 9.688197 9.935413 5.796642 5.955040 3.964769 5.242908 6.042418 6.183137 7.349226 8.530491 8.608402 7.530482 4.925029 5.187268 3.445017 4.740768 2.172171 3.919736 1.095223 3.444147 11.036900 2.180573 10.304380 7.609427 7.817780 4.136130 6.156920 2.487204 5.014361 0.000000 10.885673 12.099221 4.901950 9.275056 7.163828 8.276692 7.851864 8.634373 8.721598 10.105377 10.707621 10.024689 6.396969 5.987267 3.449549 4.675289 3.928093 2.173736 3.443040 1.095575 12.306738 2.182192 12.855760 8.447184 10.645815 5.803273 6.843375 5.021752 2.523782 4.350373 0.000000 2.136342 2.477327 8.886621 7.188532 7.767126 6.806526 5.363732 5.435018 4.219905 2.902881 3.115783 4.497083 6.686661 7.098229 9.655345 8.515254 9.795589 10.844219 11.071030 12.001701 1.100513 12.107100 3.694094 4.560963 5.087025 7.525420 6.524676 9.058378 10.933765 11.348955 12.921040 0.000000 2.137182 2.624763 8.756026 7.049285 7.664078 6.678798 5.191003 5.296239 4.063462 2.822474 3.092291 4.419094 6.464550 7.013850 9.425700 8.361005 9.637006 10.501116 10.854414 11.620115 1.102317 11.783367 3.834549 4.371212 5.042655 7.163342 6.619309 9.019105 10.551725 11.184307 12.475796 1.801740 0.000000 2.041651 3.865824 8.459492 8.190004 8.437582 7.617749 5.715384 6.158869 4.361285 3.345766 4.126068 5.500342 6.823256 7.029278 9.560028 8.302807 9.952911 10.596822 11.272923 11.838188 1.100178 12.149234 5.205063 4.296387 6.276887 7.696069 6.388814 9.376722 10.510669 11.710058 12.662844 1.812309 1.810448 0.000000 11.234861 11.864507 6.137375 8.160409 6.165400 7.389580 7.750875 8.150179 8.914120 10.211543 10.495176 9.538337 6.420714 6.395736 3.934198 5.435334 3.443310 3.439009 2.179631 2.183005 12.627329 1.095939 12.363026 8.940250 9.933397 5.608834 7.379827 4.338286 4.356195 2.512834 2.514624 13.094520 12.744879 13.175474 0.000000 4.835943 2.049951 10.776840 5.861771 7.441581 6.182650 6.158326 5.341541 5.742229 4.479204 3.326241 3.929753 7.628106 8.552634 10.751023 10.018354 10.436735 12.027993 11.443439 12.902883 4.231449 12.634987 1.099267 6.614200 3.641671 8.097899 8.366423 9.558725 12.406904 11.400592 13.894491 3.652690 3.884621 5.216015 13.450693 0.000000 4.894487 2.132579 9.898418 4.421834 6.024592 4.799195 5.200713 4.178944 5.117568 4.124843 2.774449 2.841658 6.611816 7.580716 9.636807 9.028554 9.159762 10.973939 10.109377 11.770708 4.810587 11.377414 1.106185 6.117910 2.335738 7.029765 7.479809 8.207328 11.464605 9.972485 12.806019 4.250745 4.704139 5.877976 12.159014 1.805499 0.000000 4.890407 2.133697 9.994901 4.399225 6.136301 4.842052 5.209282 4.190434 5.118692 4.121088 2.770455 2.844099 6.603590 7.711881 9.656109 9.109440 9.251142 10.887737 10.143659 11.646791 4.708247 11.306046 1.106249 6.102828 2.349109 6.875732 7.748241 8.420644 11.342755 10.059217 12.622196 4.477664 4.205179 5.780484 12.060128 1.806091 1.811056 0.000000 C17H15NO5 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 0 298.1855999999998 AuxInfo=1/0/N:21,23,22,19,20,17,18,13,14,9,12,15,7,8,16,10,11,6,3,4,5,1,2/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:38OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s7;s13;;s3s14s15;s15;s15;s17;s18;s1;s19s20;s2;s9;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4976442 0.1197784 0.0979896 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= 14196 NPrTT= 73681 LenC2= 11543 LenP2D= 36223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.73275216557 -1085.07284654827 0.659905617293 -1083.68175426340 1.391092284873 -1085.97845566363 -2.296701400231 -1086.07743696197 -0.098981298338 -1086.06826504664 0.009171915325 -1086.05873666201 0.009528384631 -1086.18616588243 -0.127429220417 -1086.18717983902 -0.001013956593 -1086.18781262078 -0.000632781761 -1086.18784477937 -0.000032158584 -1086.18785495326 -0.000010173894 -1086.18786167495 -0.000006721688 -1086.18786681257 -0.000005137616 -1086.18801399871 -0.000147186146 -1086.18801290920 0.000001089516 -1086.18801433906 -0.000001429864 -1086.18801433435 0.000000004711 -1086.18801448877 -0.000000154416 -1086.18801454435 -0.000000055581 -1086.18801454571 -0.000000001368 -1086.18801454587 -0.000000000151 -1086.18801454591 -0.000000000046 -1086.18801454593 -0.000000000019 -1086.18801455 24 1.081117478620e+03 -6.079917936713e+03 2.140919346181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540522. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.34D+03 2.51D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 8.58D+02 8.15D+00. 114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.73D+00 1.18D-01. 114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.03D-03 3.27D-03. 97 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.45D-07 4.70D-05. 19 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.68D-11 7.11D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 5.87D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.501 7.510 262.528 6.472 0.911 102.534 694.478 9.730 718.938 -0.352 17.731 175.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3495.400S Fri Mar 2 18:12:18 2018 -18.82806 -18.82248 -18.79809 -18.79641 -18.74758 -14.20970 -10.00700 -10.00484 -9.98582 -9.98170 -9.97764 -9.96464 -9.95932 -9.94347 -9.93538 -9.93483 -9.92106 -9.91840 -9.91379 -9.91067 -9.91022 -9.90924 -9.90842 -1.10491 -1.00948 -0.99110 -0.94824 -0.93941 -0.82710 -0.78070 -0.75419 -0.75028 -0.71098 -0.69042 -0.67905 -0.67788 -0.67130 -0.62642 -0.59802 -0.57900 -0.55753 -0.54557 -0.54052 -0.50907 -0.50080 -0.49077 -0.48358 -0.46684 -0.46395 -0.45219 -0.44570 -0.43754 -0.42688 -0.42622 -0.42483 -0.41926 -0.40496 -0.40018 -0.39738 -0.38752 -0.37638 -0.37458 -0.36777 -0.35537 -0.35014 -0.34251 -0.32816 -0.32436 -0.31867 -0.31549 -0.30763 -0.30000 -0.29572 -0.27094 -0.26497 -0.25377 -0.23871 -0.23134 -0.23021 -0.22953 -0.21331 -0.19862 -0.13878 -0.10467 -0.06753 -0.05169 -0.03996 -0.02627 -0.00139 0.02265 0.03054 0.05282 0.06680 0.07940 0.08780 0.09651 0.10314 0.11134 0.11460 0.12790 0.13401 0.13586 0.13872 0.14051 0.14257 0.14912 0.15685 0.16054 0.16341 0.16709 0.17086 0.18048 0.19059 0.19670 0.20006 0.20198 0.21015 0.21334 0.22113 0.22550 0.23137 0.23512 0.24320 0.24810 0.26043 0.26433 0.26740 0.27194 0.27546 0.28523 0.29175 0.29556 0.30063 0.31036 0.31647 0.32234 0.32478 0.33223 0.34046 0.34320 0.34740 0.36051 0.36490 0.36890 0.37142 0.37529 0.38267 0.38636 0.39153 0.39493 0.39935 0.40070 0.40774 0.41359 0.41831 0.42780 0.43676 0.44043 0.44954 0.46092 0.46504 0.47088 0.47712 0.49249 0.50738 0.51378 0.53363 0.53599 0.54828 0.55854 0.56902 0.57349 0.58054 0.59428 0.60295 0.61676 0.62513 0.62788 0.63878 0.66479 0.67113 0.68152 0.69641 0.70582 0.71507 0.71922 0.73183 0.74475 0.75666 0.78248 0.79314 0.79858 0.80981 0.82354 0.82752 0.85155 0.86852 0.88282 0.89488 0.90367 0.91176 0.92114 0.94464 0.95100 0.96680 0.97370 0.99863 1.01251 1.02196 1.02806 1.04499 1.05840 1.06597 1.07064 1.08238 1.09257 1.10881 1.12002 1.12341 1.13101 1.16215 1.17644 1.19211 1.27551 1.28609 1.29887 1.33608 1.34043 1.36496 1.41575 1.42642 1.49480 1.58522 1.67373 1.74322 1.75305 1.79418 22.23261 22.36109 22.48371 22.48910 22.49580 22.52276 22.55392 22.56406 22.57757 22.60363 22.65059 22.67056 22.68297 22.68541 22.72450 22.76312 22.77586 31.34945 41.45950 41.52264 41.53068 41.55158 41.56816 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 O O O 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 -0.253762 -0.277874 -0.234086 -0.222099 -0.224840 0.015677 0.423488 0.183905 -0.503695 0.191134 0.250453 -0.534293 -0.251262 -0.317649 0.283183 0.096136 -0.361286 -0.355167 -0.246491 -0.236907 -0.492288 -0.231923 -0.534503 0.287339 0.298389 0.295612 0.254971 0.288639 0.271719 0.239054 0.231205 0.245058 0.233391 0.236061 0.231854 0.248928 0.236089 0.235840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.253762 -0.277874 -0.234086 -0.222099 -0.224840 0.015677 0.423488 0.183905 -0.216357 0.191134 0.250453 -0.235904 0.044350 -0.062678 0.283183 0.096136 -0.072648 -0.083449 -0.007437 -0.005702 0.222223 -0.000069 0.186355 0.00000 -2.74949029e+00 2.55428891e-01 5.51355784e-01 3.81500988e+02 7.50981573e+00 2.62528304e+02 6.47213065e+00 9.11178367e-01 1.02533738e+02 -6.2905 -4.0868 0.0002 0.0007 0.0009 5.0293 18.4991 20.5416 29.2083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3778 20.5051 29.1879 42.9114 56.6850 59.1199 101.3596 104.9528 108.4510 135.1439 155.5134 177.7991 181.0964 195.6324 210.5816 219.8223 252.9853 264.9140 298.8095 307.7506 342.6382 375.1639 382.4404 399.1940 418.2645 426.2068 457.1714 465.9363 493.6292 542.7362 584.8071 602.1148 613.8795 618.6420 664.8771 680.4233 701.3863 710.7421 718.7069 729.4707 733.1295 748.6665 789.3728 833.7861 862.2527 875.2354 892.3017 906.6712 925.4045 947.8951 968.8472 985.3370 989.2151 994.3233 1006.1623 1021.3678 1061.0339 1077.2962 1089.4224 1108.2533 1112.1413 1140.6363 1154.4129 1173.8602 1174.2803 1185.3405 1192.6685 1202.7498 1244.0069 1260.8719 1285.4358 1293.2568 1300.3051 1321.8784 1339.9096 1383.3762 1389.3954 1406.5240 1433.3127 1436.6910 1446.8655 1459.9659 1461.0411 1467.9315 1473.9411 1478.0671 1498.6537 1525.8405 1547.6666 1585.7602 1607.2998 1609.1664 1619.2568 2973.5903 3008.5718 3067.4644 3117.8541 3120.8804 3128.3523 3135.5407 3138.4577 3140.8628 3152.9361 3160.6797 3163.3059 3172.6900 3173.0463 3185.9297 3.7714 5.3276 4.8339 5.7897 4.4022 9.6936 6.2289 5.7523 4.4142 5.3102 5.3238 2.3280 2.2940 1.6706 3.6035 4.0933 2.9719 1.6595 4.7823 4.6061 6.3753 6.4851 6.1964 3.3848 4.0048 4.2472 3.7009 5.0751 5.7360 7.2163 6.1206 6.4344 6.4596 5.4786 5.2770 5.4276 2.7983 3.2054 3.8429 4.8929 5.8735 4.5826 2.0380 4.9416 1.3908 1.7206 1.6004 1.5616 7.8769 1.3833 1.2331 5.3432 5.5914 1.3693 1.3373 2.6056 3.8405 2.5364 1.8247 1.2425 1.2570 1.6469 1.4643 1.4085 1.9289 1.9136 1.2201 5.2724 1.6640 1.4494 2.9489 3.5118 1.4252 1.3628 7.8327 8.3243 3.5935 6.8672 2.2774 1.2498 1.3152 1.0534 1.0613 1.0492 1.0957 2.2272 3.3471 8.9741 8.0344 6.0852 6.1001 7.0711 6.1633 1.0322 1.0287 1.1047 1.0913 1.1048 1.0853 1.1008 1.1059 1.0887 1.0930 1.0904 1.0955 1.0994 1.0913 1.0901 0.0008 0.0013 0.0024 0.0063 0.0083 0.0200 0.0377 0.0373 0.0306 0.0571 0.0759 0.0434 0.0443 0.0377 0.0941 0.1165 0.1121 0.0686 0.2516 0.2570 0.4410 0.5378 0.5340 0.3178 0.4128 0.4546 0.4557 0.6491 0.8235 1.2524 1.2333 1.3744 1.4342 1.2354 1.3744 1.4805 0.8111 0.9540 1.1695 1.5340 1.8600 1.5134 0.7482 2.0241 0.6092 0.7766 0.7508 0.7563 3.9743 0.7323 0.6819 3.0565 3.2237 0.7977 0.7977 1.6015 2.5474 1.7344 1.2759 0.8991 0.9160 1.2624 1.1498 1.1435 1.5672 1.5841 1.0226 4.4937 1.5172 1.3576 2.8708 3.4606 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