Gaussian 09 GINC-KIMIK2031 CBGUSER 000200858 EM64L-G09RevD.01 4-Nov-2017 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 297.1258609999998 0 1 AuxInfo=1/0/N:17,16,15,13,14,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,20.1,21.4/rA:33P4OOO1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s12;s5s13;s12;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s13;s15;s16;s17;s2;s3;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13439.inp" -scrdir="/scratch/" chk=000200858.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 000200858 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 31 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 2 3 4 12 26 27 6 14 18 19 21 20 21 19 28 29 20 30 31 21 32 33 13 15 14 22 16 17 23 17 24 25 19 20 1.6623 1.6643 1.4811 1.8155 0.9909 0.9907 1.2647 1.4444 1.3908 1.3751 1.3865 1.3809 1.3819 1.3705 1.0087 1.0095 1.3672 1.0098 1.0143 1.3761 1.0073 1.0073 1.3916 1.3945 1.4093 1.0947 1.4089 1.4011 1.0948 1.3959 1.0912 1.0896 1.4514 1.4467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 5 19 20 19 19 28 20 20 30 21 21 32 1 1 13 12 12 14 5 5 13 12 12 17 14 14 17 15 15 16 6 6 19 7 7 9 8 8 10 7 7 8 1 1 1 1 1 1 2 3 5 6 7 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 3 4 12 4 12 12 26 27 14 18 21 21 28 29 29 30 31 31 32 33 33 13 15 15 14 22 22 13 16 16 17 23 23 17 24 24 16 25 25 19 20 20 9 18 18 10 18 18 8 11 11 100.8935 113.1466 103.0761 112.8311 103.0178 121.4071 116.042 115.8723 116.2007 120.3595 116.7673 117.0409 120.4829 121.0755 118.4411 120.1132 121.6942 118.1771 120.2374 120.2236 118.9664 119.746 117.9618 122.2921 118.3343 122.1493 119.516 123.9611 115.6455 120.274 118.8466 121.8606 119.2928 119.8632 119.7075 120.4291 120.3897 119.8333 119.777 115.0917 129.1214 115.7864 115.439 122.4715 122.0894 114.7449 122.1383 123.1166 125.7882 116.9776 117.2307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 12 2 4 12 2 2 3 3 4 4 14 6 6 5 5 21 21 19 19 21 21 20 20 28 28 29 29 30 30 31 31 32 32 33 33 1 1 15 15 1 1 13 13 12 12 22 22 5 5 13 13 12 12 23 23 14 14 24 24 6 6 20 20 6 6 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 2 2 2 3 3 3 12 12 12 12 12 12 6 14 14 18 18 19 19 21 21 20 20 21 21 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 26 26 26 27 27 27 13 15 13 15 13 15 18 13 16 19 20 9 18 8 11 10 18 7 11 7 18 7 18 8 18 8 18 7 8 7 8 14 22 14 22 17 23 17 23 5 16 5 16 17 24 17 24 16 25 16 25 15 25 15 25 7 9 7 9 8 10 8 10 101.6609 -19.1362 -152.0672 -102.2531 18.7677 151.4289 -50.667 129.4791 53.9782 -125.8757 -178.5929 1.5532 178.9108 -35.8021 148.1718 178.1918 -2.069 -179.6929 0.3973 -0.9494 178.3474 179.5118 -0.6152 1.0585 -178.2368 0.1849 -179.9049 179.9095 -0.1803 0.6043 -179.2673 179.1462 -0.7254 4.7377 -175.9037 175.9716 -4.6698 -179.8039 0.431 0.0434 -179.7217 179.8788 -0.1809 0.0289 179.9692 -175.9827 -0.1311 3.7888 179.6404 176.3311 -3.8478 0.1473 179.9684 -0.0139 -179.9734 -179.9557 0.0848 -0.0734 179.8861 -179.8932 0.0663 179.7397 -0.1642 -0.0357 -179.9395 -179.5895 0.2728 0.1483 -179.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9700 LenP2D= 30498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.74D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 75 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00190 0.00288 0.00314 0.01165 0.01569 0.01585 0.01704 0.01712 0.01787 0.01849 0.01947 0.02000 0.02007 0.02040 0.02062 0.02066 0.02093 0.02105 0.02118 0.02143 0.02264 0.02402 0.02894 0.03183 0.04523 0.05881 0.07835 0.08849 0.10095 0.10206 0.10969 0.13303 0.14314 0.14962 0.15507 0.15832 0.15964 0.15999 0.16006 0.16038 0.16050 0.16242 0.16509 0.18779 0.19466 0.21906 0.22545 0.23161 0.24017 0.24563 0.24955 0.25072 0.25119 0.25270 0.25540 0.26727 0.27076 0.30549 0.33276 0.34051 0.34330 0.34740 0.34847 0.34950 0.37415 0.39397 0.40616 0.41407 0.42769 0.43656 0.44822 0.45047 0.45909 0.46066 0.46125 0.46325 0.46427 0.46478 0.46553 0.47058 0.47924 0.48345 0.49084 0.49251 0.49895 0.50109 0.50910 0.51604 0.54475 0.60904 0.72410 1.02525 RFO step: Lambda=-8.06551803D-09. 1 2 0.00068111 0.00000027 0.00000019 0.00000001 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 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 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 3.30778 3.25754 3.01173 3.47409 1.87412 1.87169 2.51833 2.69611 2.60151 2.57099 2.60199 2.58273 2.59102 2.57948 1.92216 1.92664 2.57266 1.92692 1.97181 2.59174 1.92109 1.92112 2.65658 2.67698 2.68727 2.06416 2.68764 2.67002 2.06952 2.66327 2.06981 2.06889 2.74897 2.75400 1.70805 1.95949 1.89464 2.07819 1.75842 2.02881 1.96390 1.99533 1.99994 2.05982 2.02405 2.02524 2.08207 2.06687 2.13424 2.07308 2.01438 2.19573 2.07828 2.07900 2.12591 2.10854 2.04467 2.12996 2.07944 2.11938 2.08432 2.17624 2.02618 2.08077 2.06849 2.09504 2.11962 2.10760 2.06634 2.10924 2.10010 2.09058 2.09250 2.03751 2.22972 2.01595 2.06366 2.13804 2.08148 2.07618 2.13272 2.07428 2.23035 2.02206 2.03077 2.54292 0.34525 -1.92197 -1.04500 1.06624 -2.97679 -1.02237 2.11241 0.76065 -2.38776 3.03247 -0.11594 3.13798 -0.01550 3.12785 3.13852 -0.00326 -3.14023 0.00079 0.00169 -3.14005 3.14120 -0.00094 -0.00160 3.14014 0.00060 -3.14043 3.13866 -0.00237 -0.00050 -3.14157 -3.14140 0.00072 -0.00042 3.14104 -3.14119 0.00028 3.13106 -0.01993 -0.00338 3.12882 -3.12991 0.02074 0.00478 -3.12776 -3.14123 -0.00145 0.00957 -3.13383 -3.13843 -0.00111 0.00482 -3.14104 -0.00132 -3.14005 3.13108 -0.00765 -0.00343 3.13530 -3.14064 -0.00191 3.13849 -0.00369 -0.00294 3.13807 -3.13839 0.00266 0.00301 -3.13913 0.00000 0.00001 -0.00001 0.00000 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-0.00002 0.00004 0.00000 -0.00009 0.00012 -0.00012 0.00009 0.00005 0.00004 0.00008 0.00006 3.30778 3.25754 3.01173 3.47411 1.87412 1.87168 2.51832 2.69613 2.60152 2.57100 2.60200 2.58273 2.59104 2.57948 1.92217 1.92664 2.57268 1.92692 1.97176 2.59175 1.92110 1.92112 2.65660 2.67697 2.68728 2.06415 2.68764 2.67002 2.06951 2.66327 2.06981 2.06889 2.74897 2.75399 1.70806 1.95932 1.89482 2.07826 1.75844 2.02876 1.96367 1.99529 1.99996 2.05982 2.02406 2.02524 2.08206 2.06686 2.13426 2.07307 2.01440 2.19571 2.07828 2.07899 2.12591 2.10857 2.04465 2.12994 2.07944 2.11935 2.08436 2.17623 2.02618 2.08077 2.06850 2.09506 2.11959 2.10760 2.06632 2.10926 2.10010 2.09058 2.09250 2.03748 2.22974 2.01596 2.06369 2.13803 2.08147 2.07615 2.13273 2.07430 2.23034 2.02208 2.03076 2.54306 0.34538 -1.92177 -1.04453 1.06653 -2.97650 -1.02322 2.11154 0.75986 -2.38857 3.03176 -0.11667 3.13785 -0.01572 3.12753 3.13844 -0.00331 -3.14036 0.00086 0.00170 -3.14008 3.14121 -0.00094 -0.00166 3.14012 0.00057 -3.14066 3.13890 -0.00233 -0.00047 -3.14152 -3.14145 0.00069 -0.00044 3.14099 -3.14110 0.00033 3.13106 -0.01994 -0.00335 3.12883 -3.12992 0.02074 0.00475 -3.12778 -3.14133 -0.00145 0.00948 -3.13382 -3.13835 -0.00105 0.00480 -3.14108 -0.00132 -3.14001 3.13107 -0.00762 -0.00341 3.13528 -3.14060 -0.00192 3.13840 -0.00358 -0.00305 3.13816 -3.13834 0.00269 0.00309 -3.13906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003620 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577743e-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 1 1 1 1 2 3 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 2 3 4 12 26 27 6 14 18 19 21 20 21 19 28 29 20 30 31 21 32 33 13 15 14 22 16 17 23 17 24 25 19 20 1.7504 1.7238 1.5937 1.8384 0.9917 0.9905 1.3326 1.4267 1.3767 1.3605 1.3769 1.3667 1.3711 1.365 1.0172 1.0195 1.3614 1.0197 1.0434 1.3715 1.0166 1.0166 1.4058 1.4166 1.422 1.0923 1.4222 1.4129 1.0951 1.4093 1.0953 1.0948 1.4547 1.4574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 19 20 19 19 28 20 20 30 21 21 32 1 1 13 12 12 14 5 5 13 12 12 17 14 14 17 15 15 16 6 6 19 7 7 9 8 8 10 7 7 8 1 1 1 1 1 1 2 3 5 6 7 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 3 4 12 4 12 12 26 27 14 18 21 21 28 29 29 30 31 31 32 33 33 13 15 15 14 22 22 13 16 16 17 23 23 17 24 24 16 25 25 19 20 20 9 18 18 10 18 18 8 11 11 97.8641 112.2707 108.5551 119.0712 100.7499 116.2424 112.523 114.3241 114.5881 118.0191 115.9695 116.038 119.2936 118.4232 122.2829 118.7789 115.4153 125.8058 119.0765 119.118 121.8055 120.8103 117.1511 122.0375 119.1433 121.4317 119.4228 124.6892 116.0915 119.2193 118.5155 120.0369 121.4454 120.7566 118.3925 120.8505 120.327 119.7817 119.8911 116.7406 127.7538 115.5056 118.2393 122.5008 119.26 118.9566 122.1961 118.8473 127.7898 115.8555 116.3547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 12 2 4 12 2 2 3 3 4 4 14 6 6 5 5 21 21 19 19 21 21 20 20 28 28 29 29 30 30 31 31 32 32 33 33 1 1 15 15 1 1 13 13 12 12 22 22 5 5 13 13 12 12 23 23 14 14 24 24 6 6 20 20 6 6 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 2 2 2 3 3 3 12 12 12 12 12 12 6 14 14 18 18 19 19 21 21 20 20 21 21 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 26 26 26 27 27 27 13 15 13 15 13 15 18 13 16 19 20 9 18 8 11 10 18 7 11 7 18 7 18 8 18 8 18 7 8 7 8 14 22 14 22 17 23 17 23 5 16 5 16 17 24 17 24 16 25 16 25 15 25 15 25 7 9 7 9 8 10 8 145.6985 19.7813 -110.1208 -59.8742 61.0908 -170.5574 -58.5775 121.032 43.5819 -136.8087 173.7478 -6.6427 179.7929 -0.8881 179.2125 179.8241 -0.1869 -179.9217 0.045 0.0966 -179.9118 179.9775 -0.0539 -0.0919 179.9166 0.0346 -179.9331 179.8322 -0.1356 -0.0288 -179.9984 -179.9889 0.0415 -0.0241 179.9684 -179.9767 0.0158 179.3965 -1.1419 -0.1935 179.268 -179.3307 1.1881 0.2736 -179.2075 -179.9792 -0.0828 0.5482 -179.5554 -179.8185 -0.0633 0.2763 -179.9685 -0.0759 -179.9118 179.3977 -0.4383 -0.1963 179.6395 -179.9455 -0.1097 179.8222 -0.2115 -0.1682 179.7982 -179.8164 0.1522 0.1727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.1258609999998 AuxInfo=1/0/N:17,16,15,13,14,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,20.1,21.4/rA:33P4OOO1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s12;s5s13;s12;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s13;s15;s16;s17;s2;s3;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.662334 0.000000 1.664311 2.564953 0.000000 1.481081 2.625367 2.622295 0.000000 5.300313 5.423287 5.491328 6.599304 0.000000 5.512339 5.544514 5.348499 6.915989 1.264729 0.000000 8.660030 8.400885 8.064679 10.126557 4.768738 3.685097 0.000000 9.198713 8.922124 9.020486 10.622632 4.315913 3.796253 2.464374 0.000000 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10.032641 2.406836 2.814386 2.427296 1.401055 1.395868 0.000000 6.824036 6.702625 6.571518 8.253889 2.304787 1.390828 2.477946 2.474946 2.469388 2.474634 4.154676 5.615364 4.238770 3.608044 6.363735 4.672710 5.956667 0.000000 7.323182 7.153538 6.763639 8.782395 3.575572 2.398514 1.375082 2.816045 1.370456 3.740771 3.597062 6.378231 5.024895 4.689437 7.287441 5.857030 7.053114 1.451355 0.000000 7.946566 7.753624 7.871191 9.343603 2.943328 2.562550 2.822569 1.380877 3.736198 1.367248 3.603434 6.604194 5.257851 4.385374 7.188391 5.203301 6.572934 1.446738 2.454856 0.000000 9.455089 9.154630 9.047071 10.915415 4.997883 4.162491 1.386532 1.381911 3.581490 3.574519 1.376132 8.366362 6.980162 6.368430 9.140653 7.342474 8.676046 2.778781 2.351736 2.356179 0.000000 2.947343 2.909928 2.970063 4.409811 2.767279 2.677637 5.788686 6.275525 4.093569 5.355262 7.855855 2.180883 1.094678 2.168986 3.439106 3.431539 3.908960 3.912474 4.458756 5.069306 6.517092 0.000000 2.902898 4.136557 4.096700 2.842123 5.340013 6.078516 9.700167 9.653759 8.071363 7.976270 11.604587 2.180620 3.436917 3.900926 1.094831 3.412575 2.159310 7.450654 8.341123 8.282207 10.228762 4.352609 0.000000 5.686403 6.289335 6.284057 6.566063 2.600076 3.750396 7.127632 6.293378 6.392337 4.314639 8.484042 3.871192 3.429660 2.167761 3.417762 1.091163 2.163773 4.709578 5.994600 4.973125 7.191157 4.326834 4.313598 0.000000 4.920285 5.901864 5.870479 5.254909 4.569590 5.611325 9.228448 8.672064 8.053019 6.719509 10.812052 3.396724 3.904032 3.414694 2.160843 2.155578 1.089647 6.820808 7.968078 7.313736 9.477229 4.998602 2.478821 2.489662 0.000000 2.278492 0.990883 3.141494 2.745248 6.384904 6.499096 9.231404 9.788396 7.462418 8.784144 11.253047 3.604472 4.131843 5.441080 4.589285 6.150772 5.789524 7.617870 8.020895 8.650779 9.996560 3.880225 4.704609 7.197143 6.643510 0.000000 2.278278 3.144662 0.990741 2.736722 6.462408 6.274006 8.820352 9.911446 6.597580 9.201085 11.123387 3.601492 4.159416 5.457216 4.554997 6.142279 5.759014 7.463575 7.552913 8.794395 9.866239 3.942718 4.650551 7.186950 6.599562 3.468782 0.000000 7.377660 7.246667 6.399699 8.790071 5.042392 3.779673 2.500729 4.744464 1.008737 5.794250 4.748590 6.863222 5.677447 5.776833 7.946841 7.028343 8.009442 3.383032 2.073224 4.527885 3.880134 4.901547 8.896717 7.376848 8.986917 8.020018 6.983124 0.000000 5.774484 5.787179 4.923308 7.195058 3.637725 2.448660 3.255514 4.815258 1.009540 5.126604 5.598499 5.145255 3.972360 4.142506 6.213543 5.410160 6.315782 2.687464 2.079804 4.105738 4.420144 3.261059 7.164711 5.874867 7.312899 6.639078 5.622416 1.733990 0.000000 8.978667 8.778242 9.222630 10.263983 3.820979 4.079709 4.733592 2.481280 5.787507 1.009838 4.723100 7.452713 6.252395 5.132501 7.742975 5.518264 6.869192 3.383307 4.522330 2.067502 3.857428 6.324762 8.790871 4.976598 7.388252 9.647735 10.192834 6.595356 6.065667 0.000000 7.330431 7.253410 7.656833 8.579063 2.206356 2.817087 4.836675 3.259322 5.147523 1.014299 5.603734 5.748419 4.599394 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0.84873 0.83084 0.89707 0.02275 0.09934 -0.05919 1.17436 0.81404 0.75266 0.55691 0.95823 0.80254 0.86467 0.22382 0.15249 0.05023 1.17438 0.81401 0.75651 0.54924 0.93123 0.80796 0.88038 0.08619 0.20174 0.18254 1.17438 0.81413 0.75694 0.50307 0.92197 0.81645 0.88386 -0.03083 0.20712 0.13078 1.17413 0.81421 0.74655 0.33373 0.83721 0.92247 0.89405 0.08077 0.25453 0.03241 1.17448 0.81407 0.78137 0.27615 0.87778 0.75481 0.89184 -0.00673 0.17641 0.08413 1.17447 0.81411 0.78127 0.24939 0.88654 0.76459 0.87823 0.03691 0.17674 0.03905 1.17448 0.81438 0.78543 0.24258 0.85725 0.77205 0.88021 0.00502 0.18666 0.27966 0.50804 0.20216 0.51160 0.21084 0.51403 0.23278 0.51764 0.24235 0.46565 0.13681 0.46610 0.13747 0.49229 0.18046 0.48818 0.16631 0.49303 0.18373 0.47817 0.16191 0.49333 0.17672 0.49354 0.17763 2.9301 0.3440 -0.0105 2.9503 -121.4769 -126.8240 -103.9743 2.6496 1.2028 -5.3758 -4.0518 -9.3989 13.4507 2.6496 1.2028 -5.3758 434.2021 6.8560 17.4124 -3.9949 58.5047 2.9986 11.5157 -9.7632 11.5414 27.9058 -9797.9459 -528.3383 -1365.3557 58.9040 -562.1696 -265.9298 156.5664 -170.6619 190.7755 -1665.7657 -1723.7000 -366.3155 -71.0919 -87.1964 -39.7079 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 0 297.1258609999998 AuxInfo=1/0/N:17,16,15,13,14,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,20.1,21.4/rA:33P4OOO1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s12;s5s13;s12;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s13;s15;s16;s17;s2;s3;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750402 0.000000 1.723818 2.619380 0.000000 1.593740 2.778201 2.860311 0.000000 5.352203 5.747846 5.392165 6.676172 0.000000 5.437905 5.595801 5.162869 6.919889 1.332643 0.000000 8.579045 8.358803 7.882679 10.153387 4.786463 3.676723 0.000000 9.206611 9.231036 8.812283 10.684523 4.258160 3.769831 2.467697 0.000000 6.511793 6.223131 5.709030 8.097468 4.074180 2.741575 2.339147 4.181260 0.000000 8.001852 8.282257 7.926727 9.324471 2.654080 2.958914 4.179649 2.350100 4.854332 0.000000 10.733868 10.560243 10.110288 12.285379 6.300964 5.488221 2.328944 2.330344 4.667879 4.679941 0.000000 1.838407 2.914046 2.744723 2.917329 3.779290 4.193591 7.699393 7.898045 5.948369 6.417356 9.671842 0.000000 2.829044 3.439252 3.107702 4.192941 2.523305 2.790923 6.310661 6.518511 4.665990 5.174813 8.266048 1.405800 0.000000 4.147161 4.758342 4.460860 5.354075 1.426720 2.322434 5.993656 5.679876 4.838716 3.999341 7.670735 2.438356 1.422041 0.000000 2.786279 3.968881 3.930085 3.197814 4.273589 5.033862 8.680031 8.529875 7.134123 6.744097 10.489455 1.416596 2.468975 2.850093 0.000000 4.638677 5.462001 5.269568 5.507515 2.417258 3.604217 7.198497 6.513155 6.229162 4.480002 8.666693 2.800960 2.453470 1.422236 2.448161 0.000000 4.106579 5.142229 5.056807 4.607222 3.726606 4.782286 8.445340 7.903583 7.238964 5.888570 10.021965 2.431895 2.837299 2.461520 1.412913 1.409341 0.000000 6.764705 6.806312 6.364033 8.271346 2.322669 1.376660 2.468590 2.472719 2.433195 2.427299 4.116570 5.570070 4.166623 3.596347 6.381616 4.739212 6.018262 0.000000 7.230536 7.068415 6.586356 8.800874 3.631706 2.411119 1.360511 2.816307 1.365001 3.713185 3.556323 6.343866 4.960430 4.729772 7.352433 6.002470 7.191119 1.454694 0.000000 7.957936 8.074026 7.667407 9.401598 2.895088 2.544769 2.818256 1.366720 3.720228 1.361394 3.562644 6.576908 5.215677 4.319572 7.168515 5.156005 6.541289 1.457355 2.462878 0.000000 9.398757 9.277564 8.827378 10.940714 4.949424 4.117485 1.376916 1.371110 3.572696 3.574421 1.371490 8.304088 6.898450 6.306581 9.119696 7.333783 8.675223 2.745097 2.321100 2.322293 0.000000 2.988018 3.250685 2.800128 4.530975 2.779493 2.497448 5.649515 6.244939 3.772706 5.287010 7.755596 2.184251 1.092309 2.177491 3.461920 3.441763 3.929558 3.786306 4.290291 5.041713 6.413827 0.000000 2.886952 4.158455 4.226385 2.709432 5.368659 6.105280 9.731221 9.624880 8.100412 7.822627 11.573789 2.181556 3.453301 3.945027 1.095142 3.448684 2.193196 7.461558 8.393253 8.263611 10.203142 4.357710 0.000000 5.733953 6.512476 6.316434 6.572275 2.590109 3.912890 7.270807 6.215019 6.645150 3.990371 8.474407 3.896112 3.437361 2.168848 3.445478 1.095297 2.183822 4.814427 6.196560 4.911884 7.198267 4.334391 4.363646 0.000000 4.961451 6.035372 6.002785 5.194043 4.590120 5.741883 9.366704 8.626582 8.276591 6.478872 10.819645 3.427889 3.932098 3.450990 2.175221 2.173185 1.094811 6.911159 8.151049 7.284013 9.496415 5.024337 2.528082 2.516628 0.000000 2.318919 0.991742 3.455195 2.819223 6.492507 6.428077 9.207906 10.025716 7.110334 9.008635 11.378919 3.513985 4.211248 5.447376 4.316312 5.990716 5.517839 7.637993 7.931750 8.861009 10.102257 4.150687 4.311547 7.025199 6.301360 0.000000 2.314967 2.805923 0.990457 3.159945 6.275406 5.923953 8.355111 9.493176 6.095693 8.764572 10.632360 3.662903 4.031532 5.405687 4.821319 6.247335 6.006376 7.052172 7.108368 8.409457 9.393099 3.597364 5.003325 7.297294 6.932104 3.542790 0.000000 7.129329 6.718515 6.202382 8.703653 5.091221 3.758660 2.525698 4.757048 1.017165 5.741100 4.760296 6.759907 5.541299 5.820802 8.005350 7.222219 8.191695 3.357538 2.063135 4.524478 3.890746 4.576912 8.933719 7.659647 9.242760 7.591036 6.447973 0.000000 5.492945 5.249448 4.719187 7.078321 3.616639 2.345416 3.257302 4.757183 1.019534 4.957900 5.564310 4.987340 3.758078 4.125665 6.221616 5.544605 6.440289 2.588235 2.056086 4.025061 4.374939 2.803433 7.155880 6.090546 7.504703 6.157609 5.141712 1.783769 0.000000 8.955105 9.255536 8.916193 10.237075 3.605819 3.978093 4.755978 2.532083 5.741494 1.019681 4.772793 7.322062 6.126626 4.885799 7.537868 5.179759 6.568716 3.352646 4.517792 2.056642 3.890267 6.290838 8.596305 4.523315 7.039746 9.957197 9.765748 6.576666 5.923709 0.000000 7.140099 7.517526 7.185064 8.402139 1.820089 2.532939 4.721739 3.267683 4.903868 1.043435 5.568402 5.486717 4.316710 3.049498 5.730645 3.438374 4.846280 2.534464 3.972398 2.039966 4.361892 4.581837 6.801974 2.969867 5.442540 8.219363 8.067072 5.870582 4.789639 1.836691 0.000000 11.069390 10.808182 10.345920 12.642705 6.969684 6.024531 2.490809 3.256333 4.733434 5.583906 1.016597 10.146040 8.746593 8.288291 11.058309 9.372352 10.693664 4.692314 3.842794 4.382080 2.066302 8.131201 12.128106 9.263526 11.541007 11.633899 10.785559 4.605704 5.707522 5.749960 6.417878 0.000000 11.432405 11.313179 10.878055 12.959927 6.724083 6.071354 3.257215 2.498165 5.576770 4.756788 1.016611 10.261315 8.861491 8.133513 10.979905 9.010087 10.397227 4.699124 4.379929 3.855952 2.066740 8.444548 12.072941 8.698390 11.123840 12.116382 11.448816 5.740400 6.425802 4.629689 5.734719 1.776608 0.000000 0.6080298 0.1187893 0.1017897 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9720 LenP2D= 30538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.52D-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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1336.57145955802 -1336.48190097135 0.089558586662 -1336.90847403906 -0.426573067708 -1337.00038890456 -0.091914865500 -1337.11853766434 -0.118148759775 -1337.12564857156 -0.007110907221 -1337.12946871227 -0.003820140712 -1337.12986360134 -0.000394889072 -1337.12997089485 -0.000107293511 -1337.12997311841 -0.000002223558 -1337.12992757887 0.000045539544 -1337.12992755630 0.000000022565 -1337.12992780484 -0.000000248541 -1337.12992789588 -0.000000091036 -1337.12992791677 -0.000000020897 -1337.12992791783 -0.000000001055 -1337.12992791788 -0.000000000045 -1337.12992791791 -0.000000000036 -1337.12992791792 -0.000000000010 -1337.12992792 19 1.332452966427e+03 -6.584707176658e+03 2.192834389948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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. 1.15280841e+00 1.35332267e-01 -4.12925476e-03 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 15 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.090612768 0.002936659 0.014194090 0.007674179 0.038587816 0.003407471 0.015110141 -0.017319156 -0.031787619 -0.124448064 -0.019802872 0.005292674 -0.028266587 -0.007915380 0.052280364 0.026068216 0.006387489 -0.051352869 0.003436418 0.000285102 0.006566436 0.001107115 -0.000972773 -0.006699824 -0.003455831 -0.000203256 0.006999911 -0.007843496 -0.000817981 -0.001008133 -0.008609681 0.000783597 0.000832645 -0.006455416 0.004773838 -0.009905685 0.014158235 0.002571589 -0.003340173 0.016415505 0.003119454 0.002289434 -0.012854836 -0.006316441 0.006343726 0.002346988 -0.000548168 0.005242647 -0.003143472 -0.005800889 0.006490438 -0.003976016 -0.000244752 -0.004527291 0.015154223 0.002960994 -0.004571097 0.015193097 0.003109513 0.003170019 -0.016637256 -0.003521875 0.000296592 -0.000462126 -0.000082441 0.000405092 -0.000736257 0.002081027 -0.002703742 0.003003664 0.000446770 0.001139309 -0.001797959 -0.002124147 0.002300154 0.003099408 -0.001192188 0.000844883 0.002633343 0.000320996 0.001648112 0.009065064 0.001440844 -0.003784124 -0.008585916 -0.001263379 0.006407814 0.011094041 0.002057058 0.001540471 -0.010571462 -0.002951307 -0.007858289 -0.000028929 -0.001048437 -0.009653178 0.001700902 0.000262693 0.009499743 0.124448064 0.019415086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1337.16125413416 -1337.16126618931 -0.000012055154 -1337.16126606052 0.000000128798 -1337.16126629809 -0.000000237574 -1337.16126633971 -0.000000041619 -1337.16126636560 -0.000000025888 -1337.16126636624 -0.000000000643 -1337.16126636636 -0.000000000117 -1337.16126636637 -0.000000000010 -1337.16126636629 0.000000000072 -1337.16126637 10 1.331657229249e+03 -6.569253020939e+03 2.185507658731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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. (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 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 -76.497842 -18.793614 -18.789812 -18.742761 -14.047356 -14.033791 -14.025970 -14.024454 -14.016604 -13.993969 -13.992292 -10.014028 -9.998490 -9.996501 -9.949571 -9.942911 -9.940262 -9.925404 -9.923370 -9.922896 -9.921765 -6.468705 -4.685798 -4.685481 -4.682761 -0.970444 -0.945132 -0.929662 -0.926099 -0.877106 -0.876380 -0.863914 -0.812609 -0.801429 -0.788834 -0.753038 -0.703946 -0.685726 -0.635549 -0.609528 -0.595450 -0.589352 -0.555964 -0.547033 -0.524178 -0.517097 -0.489979 -0.486529 -0.483195 -0.477188 -0.454362 -0.438019 -0.428859 -0.421418 -0.414429 -0.413058 -0.400797 -0.394081 -0.390473 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74227 1.22729 0.95412 1.02703 1.05027 0.23232 1.83226 1.82692 1.83044 0.16385 0.16673 0.16523 0.60090 0.51600 0.56933 0.17808 0.30456 0.38526 1.13240 0.85949 0.93923 0.95236 1.14323 1.01032 1.27276 0.44277 0.34851 0.56517 1.13238 0.85949 0.93793 0.95607 1.19224 1.24554 0.99794 0.52551 0.54281 0.28429 1.13272 0.85905 0.96653 0.99944 0.95221 1.16616 1.19345 0.34995 0.49481 0.49853 1.15981 0.83017 0.87948 0.87003 0.95638 0.90559 1.01821 0.15746 0.31742 0.16447 1.15982 0.83013 0.89107 0.79984 0.99267 0.83226 1.05327 0.10966 0.26405 0.14634 1.15963 0.83048 0.87505 0.72374 0.93936 0.96605 1.06224 -0.00109 0.33006 0.22844 1.15963 0.83047 0.87578 0.71735 0.98064 0.95869 1.02784 0.08122 0.31106 0.16322 1.15906 0.83131 0.82196 0.74503 1.00528 1.16816 0.98251 0.19107 0.49287 0.21078 1.15914 0.83117 0.82791 0.76742 1.04347 1.12135 0.96984 0.22319 0.47867 0.19317 1.15908 0.83133 0.82551 0.72557 0.96078 1.17334 1.01736 0.18467 0.50051 0.19942 1.17433 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H 1.227137 -0.666233 -0.674182 -0.612862 -0.259020 -0.079109 -0.113938 -0.105900 -0.608020 -0.615342 -0.577578 -0.162528 -0.301768 0.266685 -0.322644 -0.371091 -0.181531 -0.083142 0.172786 0.183966 0.010659 0.285019 0.284486 0.242995 0.236672 0.385373 0.394048 0.329021 0.350140 0.317462 0.381029 0.333985 0.333426 0.00000 1.61829122e+00 5.76637764e-01 1.93709261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1133 1.4657 0.4924 4.3943 -124.0997 -131.7866 -105.5031 -6.3393 -5.5159 -8.1765 -3.6366 -11.3235 14.9601 -6.3393 -5.5159 -8.1765 468.7940 25.6020 26.1204 14.3130 80.7231 42.8577 15.8098 -5.7119 17.4201 11.4087 -9711.0888 -418.3743 -1541.1907 -426.3015 -767.8577 -352.1363 208.0453 -247.9750 147.1070 -1735.3128 -1833.4746 -410.9041 -96.4093 -118.4653 -60.3812 0 -1337.1612664 2.734E-9 6.24E-6 -2.7037016,-8.4187361,11.1224377,-4.7130929,-4.1009707,-6.0790021 C01 [X(C10H12N7O3P1)] 1.6182912 0.5766378 0.1937093 @ 0.000002382 -0.000000364 0.000001400 -0.000002008 0.000010329 -0.000010377 0.000006445 -0.000006068 -0.000005881 0.000003780 0.000009293 -0.000000381 0.000006217 -0.000008579 -0.000007582 -0.000004765 -0.000000864 -0.000000422 0.000000118 0.000004807 0.000003485 -0.000000063 -0.000002877 0.000009935 -0.000005118 0.000001362 -0.000003243 -0.000015545 -0.000004809 0.000003374 0.000006664 0.000001358 0.000001098 -0.000016349 -0.000009910 0.000006785 0.000016366 0.000000104 -0.000003374 -0.000008665 0.000008726 0.000006289 0.000003403 -0.000001039 -0.000010396 -0.000002600 -0.000002740 0.000000555 -0.000000601 -0.000000429 0.000003157 0.000010114 0.000009091 0.000010216 -0.000003410 -0.000020184 -0.000006468 -0.000006016 0.000003294 -0.000014759 0.000000380 0.000007155 -0.000004754 -0.000005062 0.000000787 0.000001125 0.000001573 0.000001239 0.000003107 0.000001884 -0.000001360 -0.000001244 0.000000144 -0.000002760 -0.000000912 -0.000006384 -0.000010963 0.000006386 -0.000001354 0.000002633 0.000002617 0.000002622 0.000004078 0.000001385 -0.000001821 0.000003866 0.000004307 0.000002312 -0.000000943 0.000001274 0.000014919 0.000004269 0.000002079 0.000000426 0.000002124 -0.000001108 0.000000012 -0.000000626 0.000002326 297.1258609999998 AuxInfo=1/0/N:17,16,15,13,14,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,20.1,21.4/rA:33P4OOO1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s12;s5s13;s12;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s13;s15;s16;s17;s2;s3;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000200858 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H12N7O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1258609999998 0 1 AuxInfo=1/0/N:17,16,15,13,14,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,20.1,21.4/rA:33P4OOO1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s12;s5s13;s12;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s13;s15;s16;s17;s2;s3;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25378.inp" -scrdir="/scratch/" chk=000200858-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 000200858 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 31 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000033 0.105163 0.030117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.199665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.9268451370 242 564 242 80 80 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 33 33 33 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 0 297.1258609999998 AuxInfo=1/0/N:17,16,15,13,14,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,20.1,21.4/rA:33P4OOO1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s12;s5s13;s12;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s13;s15;s16;s17;s2;s3;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.750402 0.000000 1.723818 2.619380 0.000000 1.593740 2.778201 2.860311 0.000000 5.352203 5.747846 5.392165 6.676172 0.000000 5.437905 5.595800 5.162869 6.919889 1.332643 0.000000 8.579045 8.358803 7.882679 10.153387 4.786463 3.676723 0.000000 9.206611 9.231036 8.812283 10.684523 4.258160 3.769831 2.467697 0.000000 6.511793 6.223130 5.709030 8.097469 4.074180 2.741575 2.339147 4.181260 0.000000 8.001851 8.282257 7.926728 9.324471 2.654080 2.958914 4.179649 2.350100 4.854332 0.000000 10.733868 10.560243 10.110288 12.285379 6.300963 5.488221 2.328944 2.330343 4.667879 4.679941 0.000000 1.838407 2.914045 2.744722 2.917329 3.779290 4.193590 7.699393 7.898045 5.948369 6.417356 9.671842 0.000000 2.829044 3.439252 3.107703 4.192941 2.523304 2.790923 6.310661 6.518511 4.665989 5.174813 8.266047 1.405800 0.000000 4.147161 4.758342 4.460860 5.354075 1.426720 2.322434 5.993657 5.679877 4.838716 3.999341 7.670734 2.438356 1.422041 0.000000 2.786279 3.968882 3.930085 3.197814 4.273589 5.033862 8.680031 8.529876 7.134123 6.744097 10.489455 1.416597 2.468976 2.850093 0.000000 4.638677 5.462001 5.269569 5.507515 2.417257 3.604216 7.198497 6.513154 6.229162 4.480001 8.666692 2.800961 2.453470 1.422236 2.448162 0.000000 4.106578 5.142229 5.056807 4.607222 3.726605 4.782286 8.445340 7.903583 7.238963 5.888569 10.021964 2.431895 2.837299 2.461519 1.412913 1.409341 0.000000 6.764704 6.806312 6.364033 8.271347 2.322669 1.376661 2.468591 2.472719 2.433195 2.427299 4.116569 5.570070 4.166623 3.596347 6.381616 4.739211 6.018262 0.000000 7.230536 7.068415 6.586357 8.800875 3.631706 2.411119 1.360511 2.816306 1.365002 3.713185 3.556322 6.343866 4.960430 4.729773 7.352434 6.002469 7.191119 1.454694 0.000000 7.957936 8.074026 7.667407 9.401598 2.895088 2.544769 2.818257 1.366721 3.720228 1.361393 3.562644 6.576908 5.215677 4.319572 7.168515 5.156004 6.541288 1.457355 2.462878 0.000000 9.398757 9.277564 8.827379 10.940715 4.949425 4.117486 1.376917 1.371109 3.572697 3.574421 1.371489 8.304088 6.898450 6.306582 9.119697 7.333783 8.675223 2.745098 2.321100 2.322294 0.000000 2.988018 3.250685 2.800129 4.530975 2.779493 2.497447 5.649515 6.244939 3.772706 5.287010 7.755595 2.184251 1.092309 2.177491 3.461920 3.441763 3.929558 3.786305 4.290291 5.041712 6.413827 0.000000 2.886951 4.158456 4.226385 2.709432 5.368658 6.105280 9.731221 9.624879 8.100412 7.822626 11.573788 2.181556 3.453301 3.945026 1.095141 3.448684 2.193196 7.461557 8.393253 8.263610 10.203142 4.357710 0.000000 5.733952 6.512476 6.316434 6.572275 2.590109 3.912890 7.270807 6.215019 6.645149 3.990371 8.474407 3.896112 3.437361 2.168847 3.445478 1.095297 2.183822 4.814427 6.196560 4.911883 7.198267 4.334391 4.363645 0.000000 4.961451 6.035372 6.002785 5.194043 4.590121 5.741883 9.366705 8.626583 8.276591 6.478873 10.819646 3.427890 3.932099 3.450990 2.175221 2.173186 1.094812 6.911160 8.151050 7.284013 9.496416 5.024337 2.528081 2.516628 0.000000 2.318919 0.991743 3.455195 2.819223 6.492507 6.428077 9.207907 10.025716 7.110335 9.008635 11.378919 3.513985 4.211249 5.447376 4.316313 5.990716 5.517838 7.637993 7.931751 8.861009 10.102258 4.150688 4.311547 7.025199 6.301360 0.000000 2.314968 2.805923 0.990457 3.159946 6.275406 5.923952 8.355110 9.493176 6.095693 8.764571 10.632359 3.662903 4.031532 5.405688 4.821320 6.247335 6.006376 7.052172 7.108368 8.409457 9.393099 3.597364 5.003325 7.297294 6.932105 3.542791 0.000000 7.129328 6.718515 6.202382 8.703653 5.091221 3.758660 2.525697 4.757048 1.017164 5.741100 4.760296 6.759906 5.541298 5.820802 8.005350 7.222218 8.191694 3.357538 2.063136 4.524478 3.890747 4.576912 8.933718 7.659647 9.242760 7.591036 6.447972 0.000000 5.492945 5.249449 4.719187 7.078322 3.616639 2.345416 3.257302 4.757182 1.019533 4.957900 5.564310 4.987340 3.758078 4.125666 6.221616 5.544605 6.440289 2.588235 2.056086 4.025061 4.374940 2.803433 7.155880 6.090546 7.504704 6.157610 5.141711 1.783769 0.000000 8.955105 9.255536 8.916194 10.237075 3.605819 3.978094 4.755978 2.532084 5.741494 1.019681 4.772792 7.322062 6.126627 4.885799 7.537868 5.179759 6.568715 3.352647 4.517791 2.056642 3.890268 6.290838 8.596305 4.523316 7.039747 9.957197 9.765748 6.576666 5.923710 0.000000 7.140099 7.517525 7.185064 8.402139 1.820089 2.532939 4.721739 3.267684 4.903869 1.043435 5.568402 5.486717 4.316710 3.049497 5.730645 3.438373 4.846279 2.534464 3.972398 2.039966 4.361892 4.581836 6.801973 2.969866 5.442540 8.219363 8.067072 5.870582 4.789639 1.836691 0.000000 11.069389 10.808181 10.345920 12.642705 6.969684 6.024531 2.490809 3.256333 4.733434 5.583906 1.016597 10.146040 8.746593 8.288292 11.058309 9.372351 10.693663 4.692314 3.842793 4.382081 2.066302 8.131201 12.128105 9.263526 11.541007 11.633899 10.785558 4.605704 5.707522 5.749961 6.417879 0.000000 11.432405 11.313179 10.878055 12.959928 6.724083 6.071354 3.257215 2.498164 5.576771 4.756788 1.016611 10.261315 8.861491 8.133513 10.979905 9.010086 10.397226 4.699123 4.379928 3.855952 2.066740 8.444548 12.072940 8.698389 11.123841 12.116383 11.448815 5.740400 6.425802 4.629689 5.734719 1.776608 0.000000 C10H12N7O3P 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 0 297.1258609999998 AuxInfo=1/0/N:17,16,15,13,14,12,18,19,20,21,9,10,11,7,8,5,6,2,3,4,1/E:(8,9)(11,12)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2,16.2,17.2,20.1,21.4/rA:33P4OOO1N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s5;;;;;;s1;s12;s5s13;s12;s14;s15s16;s6;s7s9s18;s8s10s18;s7s8s11;s13;s15;s16;s17;s2;s3;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080298 0.1187893 0.1017897 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= 11935 NPrTT= 61202 LenC2= 9720 LenP2D= 30538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.52D-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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1336.59329774386 -1336.65729348029 -0.063995736431 -1334.30217355741 2.355119922887 -1336.84816672517 -2.545993167760 -1336.98419120484 -0.136024479675 -1336.92631221519 0.057878989646 -1337.13031433153 -0.204002116333 -1337.15461338518 -0.024299053656 -1337.15974968310 -0.005136297920 -1337.16087516394 -0.001125480836 -1337.16093791318 -0.000062749236 -1337.16101537316 -0.000077459988 -1337.16110595465 -0.000090581482 -1337.16120224564 -0.000096290991 -1337.16121649674 -0.000014251103 -1337.16126389448 -0.000047397737 -1337.16126403607 -0.000000141591 -1337.16126417157 -0.000000135502 -1337.16126426579 -0.000000094222 -1337.16126428440 -0.000000018614 -1337.16126428833 -0.000000003925 -1337.16126428869 -0.000000000362 -1337.16126428872 -0.000000000030 -1337.16126428871 0.000000000015 -1337.16126429 24 1.331657311088e+03 -6.569253128964e+03 2.185507708451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467243. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.92D+03 3.83D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.97D+02 3.25D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.34D+00 1.47D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.06D-03 2.34D-03. 91 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.30D-07 4.52D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.96D-11 6.36D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.15D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.656 43.585 226.988 0.708 0.228 89.403 894.988 163.633 503.791 -3.561 -0.228 143.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2493.400S Sat Nov 4 18:21:07 2017 -76.49785 -18.79361 -18.78981 -18.74276 -14.04735 -14.03379 -14.02596 -14.02445 -14.01660 -13.99396 -13.99228 -10.01402 -9.99849 -9.99650 -9.94957 -9.94291 -9.94026 -9.92541 -9.92337 -9.92289 -9.92177 -6.46871 -4.68580 -4.68548 -4.68277 -0.97045 -0.94513 -0.92966 -0.92609 -0.87710 -0.87638 -0.86391 -0.81260 -0.80143 -0.78883 -0.75304 -0.70395 -0.68573 -0.63555 -0.60953 -0.59545 -0.58935 -0.55596 -0.54703 -0.52418 -0.51709 -0.48998 -0.48653 -0.48319 -0.47719 -0.45436 -0.43802 -0.42885 -0.42141 -0.41443 -0.41305 -0.40080 -0.39408 -0.39048 -0.37610 -0.35116 -0.34697 -0.34082 -0.33896 -0.33174 -0.32449 -0.31634 -0.31250 -0.29042 -0.27501 -0.26589 -0.25596 -0.24646 -0.24086 -0.23654 -0.22634 -0.21380 -0.21284 -0.19105 -0.18999 -0.11058 -0.07131 -0.03445 -0.03380 -0.03168 -0.00960 0.02043 0.03964 0.05711 0.06466 0.07277 0.07378 0.07908 0.08486 0.10022 0.10229 0.10692 0.10821 0.11652 0.12324 0.13457 0.15648 0.15740 0.16475 0.18572 0.19196 0.19638 0.20776 0.21539 0.23006 0.23960 0.24408 0.24624 0.25422 0.26166 0.26765 0.27039 0.29633 0.30592 0.31584 0.31872 0.32426 0.32567 0.33830 0.34185 0.34250 0.34758 0.35394 0.36037 0.37121 0.37621 0.38213 0.38453 0.38824 0.39704 0.40334 0.40926 0.41329 0.41854 0.42281 0.42737 0.42880 0.43925 0.44724 0.45067 0.46266 0.47595 0.47607 0.48767 0.50067 0.51502 0.53532 0.54496 0.54615 0.56202 0.57511 0.58687 0.60058 0.60539 0.61413 0.61887 0.62688 0.63771 0.63982 0.64702 0.65288 0.67872 0.68265 0.68674 0.69187 0.70405 0.72339 0.73818 0.74870 0.75361 0.77538 0.78341 0.79282 0.79743 0.81298 0.83371 0.85014 0.86046 0.86432 0.88994 0.90301 0.91985 0.92627 0.92843 0.95029 0.97421 0.98941 1.00174 1.01673 1.02088 1.05900 1.06288 1.06705 1.08698 1.14158 1.15381 1.15891 1.18541 1.23076 1.24789 1.30072 1.32334 1.34330 1.37418 1.38400 1.43870 1.45036 1.48817 1.51051 1.54150 1.58114 1.68959 4.60634 4.67070 4.73727 6.21545 22.29928 22.31566 22.44512 22.54962 22.55312 22.56080 22.64030 22.66879 22.68962 22.76690 31.44018 31.46120 31.48175 31.49233 31.54838 31.56017 31.60184 41.37852 41.46668 41.51880 166.57590 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 P O O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H 1.227172 -0.666257 -0.674214 -0.612838 -0.259033 -0.079117 -0.113957 -0.105930 -0.608002 -0.615295 -0.577658 -0.162581 -0.301657 0.266687 -0.322653 -0.371080 -0.181500 -0.083103 0.172778 0.183938 0.010750 0.284955 0.284494 0.242987 0.236673 0.385375 0.394056 0.329014 0.350133 0.317452 0.380997 0.333987 0.333423 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 P O O O N N N N N N N C C C C C C C C C C 1.227172 -0.280881 -0.280157 -0.612838 -0.259033 -0.079117 -0.113957 -0.105930 0.071146 0.083155 0.089753 -0.162581 -0.016702 0.266687 -0.038158 -0.128093 0.055174 -0.083103 0.172778 0.183938 0.010750 0.00000 -1.65272435e+00 -1.14171038e-01 4.93775022e-01 4.27656074e+02 4.35846234e+01 2.26988377e+02 7.07846338e-01 2.28016534e-01 8.94029292e+01 -1.8733 -0.0014 -0.0007 -0.0005 3.3235 7.6848 11.3664 16.6996 44.8951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9975 16.6416 44.8911 47.0652 93.9984 108.9854 115.4178 146.5014 187.5726 195.4316 206.1922 212.3434 225.9186 245.6309 261.0741 282.2445 317.3760 320.6423 331.7895 343.2019 357.4386 390.1136 391.8077 430.3531 458.4058 474.9261 497.1900 504.2107 521.9893 530.5152 558.5545 576.0818 592.9469 609.8352 615.0580 627.5186 645.3621 660.9224 679.4964 691.2755 710.2706 722.7371 724.7545 792.9526 815.1226 815.4310 895.0044 912.4523 915.3596 924.0398 934.0229 975.5441 980.4049 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