Gaussian 09 GINC-KIMIK2063 CBGUSER 000230456 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 278.2420999999998 0 1 AuxInfo=1/0/N:23,17,22,20,21,15,16,18,19,13,14,8,9,11,12,4,10,7,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,23.1/rA:42N1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s3;s6;s6;s7;s7;s8;s9;s15s16;s11;s12;s13;s14;s18s19;s20s21;s2;s3;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6473.inp" -scrdir="/scratch/" chk=000230456.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230456 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 10 3 4 5 24 6 10 25 7 26 27 8 9 11 12 13 14 15 28 16 29 18 30 19 31 20 32 21 33 17 34 17 35 36 22 37 22 38 23 39 23 40 41 42 1.1552 1.5607 1.5448 1.5158 1.122 1.5189 1.4639 1.1275 1.5061 1.1102 1.1088 1.4037 1.4028 1.4025 1.4021 1.4032 1.4032 1.3971 1.0878 1.3978 1.0892 1.3973 1.0894 1.3978 1.0889 1.3975 1.0885 1.397 1.0894 1.3985 1.0888 1.3981 1.0891 1.0879 1.3986 1.0892 1.3983 1.0891 1.3983 1.0888 1.3987 1.0887 1.0884 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 5 2 2 2 6 6 10 2 2 2 7 7 26 2 2 8 3 3 11 4 4 13 5 5 15 5 5 16 6 6 18 6 6 19 7 7 20 7 7 21 8 8 17 9 9 17 15 15 16 11 11 22 12 12 22 13 13 23 14 14 23 18 18 19 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 4 5 24 5 24 24 6 10 25 10 25 25 7 26 27 26 27 27 8 9 9 11 12 12 13 14 14 15 28 28 16 29 29 18 30 30 19 31 31 20 32 32 21 33 33 17 34 34 17 35 35 16 36 36 22 37 37 22 38 38 23 39 39 23 40 40 19 41 41 21 42 42 111.5483 109.7125 107.5221 110.8181 107.8236 109.3189 110.5596 110.9458 108.4247 109.9732 109.3988 107.4618 110.96 110.3644 110.5971 109.6984 110.228 104.8236 121.1112 119.4687 119.4194 120.727 119.4416 119.8278 120.0278 120.3558 119.6165 120.2008 120.2205 119.5782 120.186 120.1618 119.6521 119.9562 120.3104 119.7324 119.9445 120.3462 119.7055 120.0617 120.1625 119.7757 120.0732 119.9402 119.9834 120.2233 119.8542 119.9225 120.2366 119.7716 119.9918 119.7338 120.1299 120.1363 120.2135 119.7877 119.9988 120.2202 119.78 119.9997 120.2322 119.7989 119.9689 120.2337 119.8093 119.957 119.8369 120.074 120.0891 119.7821 120.1111 120.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 1 1 10 10 3 3 13 13 -1 -2 180.3061 estimate D2E/DX2|estimate D2E/DX2 180.3838 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 4 4 5 5 5 24 24 24 3 3 3 5 5 5 24 24 24 3 3 4 4 24 24 2 2 10 10 25 25 2 2 26 26 27 27 2 2 9 9 2 2 8 8 3 3 12 12 3 3 11 11 4 4 14 14 4 4 13 13 5 5 28 28 5 5 29 29 6 6 30 30 6 6 31 31 7 7 32 32 7 7 33 33 8 8 34 34 9 9 35 35 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 10 25 6 10 25 6 10 25 7 26 27 7 26 27 7 26 27 8 9 8 9 8 9 11 12 11 12 11 12 13 14 13 14 13 14 15 28 15 28 16 29 16 29 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 17 34 17 34 17 35 17 35 22 37 22 37 22 38 22 38 23 39 23 39 23 40 23 40 16 36 16 36 15 36 15 36 19 41 19 41 18 41 18 41 21 42 21 42 20 42 20 42 -178.9551 -56.6656 61.1209 57.8572 -179.8532 -62.0667 -60.9354 61.3541 179.1407 164.8593 43.0424 -72.4909 -72.5848 165.5984 50.065 47.0208 -74.796 169.6706 62.8323 -117.4706 -60.7844 118.9127 -179.4895 0.2076 76.2543 -103.0487 -46.6033 134.0937 -164.4086 16.2884 -95.4259 84.6132 26.7794 -153.1816 141.7108 -38.2501 179.7633 0.0181 0.0661 -179.6792 -179.7392 0.189 -0.037 179.8913 -179.6511 0.7085 -0.3508 -179.9912 179.5463 0.2542 0.2369 -179.0552 -179.6955 0.175 0.2658 -179.8638 179.7243 -0.9328 -0.2368 179.106 -0.0397 -179.9922 179.7072 -0.2453 -0.0187 -179.9967 -179.9474 0.0746 0.2089 -179.7317 179.8513 -0.0892 0.0196 -179.8871 179.3162 -0.5905 -0.0984 179.8501 -179.9694 -0.0208 0.0402 179.9826 -179.3023 0.6401 -0.0163 179.9887 179.9361 -0.0589 0.0455 -179.9595 -179.9765 0.0185 0.0479 -179.9834 179.9883 -0.043 -0.1624 179.8689 179.7441 -0.2246 -0.0992 179.9102 179.9524 -0.0382 0.1283 -179.8811 -179.814 0.1766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13925 LenP2D= 44622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.53D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00266 0.00420 0.00567 0.00673 0.01451 0.01509 0.01674 0.01973 0.02059 0.02063 0.02081 0.02084 0.02086 0.02088 0.02091 0.02100 0.02105 0.02106 0.02108 0.02109 0.02111 0.02111 0.02113 0.02115 0.02116 0.02116 0.02116 0.02118 0.02119 0.02121 0.02148 0.04132 0.04399 0.04890 0.05235 0.05332 0.05577 0.05914 0.07672 0.07986 0.09024 0.10197 0.12826 0.15867 0.15982 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16026 0.18071 0.18429 0.20495 0.21864 0.21989 0.21997 0.22000 0.22002 0.22014 0.22034 0.23106 0.23487 0.23526 0.24188 0.24900 0.25280 0.26018 0.27400 0.28761 0.30701 0.30852 0.31283 0.31478 0.32495 0.32710 0.33655 0.34715 0.34885 0.34906 0.34906 0.34919 0.34928 0.34942 0.34955 0.34958 0.34971 0.34980 0.35004 0.35048 0.35069 0.35100 0.36759 0.41603 0.41620 0.41650 0.41662 0.41710 0.41838 0.45048 0.45212 0.45383 0.45516 0.45572 0.45816 0.45842 0.45895 0.45932 0.46040 0.46065 0.47807 1.18103 RFO step: Lambda=-1.17442908D-07. 1 2 3 0.00190768 0.00000179 0.00000000 0.00000106 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.25560 3.00101 2.95880 2.88963 2.09181 2.90424 2.79358 2.09444 2.87751 2.08988 2.09073 2.68337 2.67440 2.67821 2.67414 2.68276 2.68003 2.66746 2.07496 2.67138 2.07212 2.66797 2.07296 2.66999 2.07166 2.66951 2.07442 2.67113 2.07229 2.67388 2.07134 2.67022 2.07064 2.07062 2.67305 2.07057 2.67104 2.07030 2.67319 2.07121 2.67222 2.07120 2.07050 2.07091 1.95250 1.92039 1.85815 1.95331 1.87973 1.89598 1.95042 1.93416 1.88040 1.93036 1.89900 1.86651 1.96026 1.89466 1.90679 1.90456 1.92586 1.86923 2.10927 2.10718 2.06671 2.10594 2.09647 2.08020 2.09168 2.12300 2.06835 2.11032 2.09616 2.07668 2.11094 2.08204 2.09021 2.10172 2.09162 2.08963 2.10241 2.09011 2.09064 2.11034 2.08295 2.08981 2.10794 2.08415 2.09108 2.09657 2.09249 2.09413 2.09703 2.09070 2.09546 2.08479 2.09858 2.09981 2.09725 2.09105 2.09487 2.09702 2.09022 2.09595 2.09555 2.09313 2.09447 2.09805 2.09083 2.09431 2.08776 2.09744 2.09796 2.08615 2.09853 2.09850 3.13753 3.13551 -3.03059 -0.86901 1.16741 1.06989 -3.05171 -1.01529 -0.98152 1.18006 -3.06670 2.87143 0.76392 -1.26888 -1.24740 2.92828 0.89548 0.83535 -1.27216 2.97823 1.11944 -2.02864 -1.06280 2.07231 -3.13596 -0.00085 1.36961 -1.73538 -0.79411 2.38409 -2.83940 0.33880 -1.48985 1.63238 0.61194 -2.54901 2.66125 -0.49971 3.13830 0.00459 0.00304 -3.13067 -3.13679 0.00385 -0.00153 3.13912 -3.10258 0.06122 0.00275 -3.11664 3.10176 -0.03245 -0.00378 -3.13798 3.12149 -0.03450 -0.00134 3.12586 -3.12189 0.01520 0.00059 3.13768 -0.00190 -3.14112 3.13189 -0.00732 -0.00113 3.14003 3.14141 -0.00061 0.00062 -3.13394 3.12003 -0.01453 0.00145 -3.14111 3.13565 -0.00691 0.00075 3.13372 -3.12639 0.00658 0.00075 -3.13962 -3.13632 0.00649 -0.00081 -3.14013 3.13841 -0.00091 0.00231 -3.14156 -3.13885 0.00047 -0.00297 -3.13856 3.13157 -0.00402 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-0.00040 -0.00044 -0.00101 -0.00099 -0.00080 -0.00079 -0.00075 -0.00073 -0.00205 -0.00209 -0.00190 -0.00195 -0.00177 -0.00182 -0.00066 -0.00060 -0.00059 -0.00053 -0.00073 -0.00068 -0.00013 -0.00022 -0.00014 -0.00024 0.00015 0.00015 0.00016 0.00016 -0.00010 0.00004 -0.00006 0.00009 0.00009 -0.00014 0.00005 -0.00018 0.00017 0.00024 0.00012 0.00018 -0.00026 -0.00028 -0.00020 -0.00022 0.00000 -0.00004 0.00009 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 0.00003 -0.00004 -0.00011 -0.00018 -0.00002 -0.00004 0.00022 0.00020 0.00007 0.00001 0.00000 -0.00006 0.00010 0.00008 0.00012 0.00010 0.00013 0.00011 0.00017 0.00015 -0.00011 -0.00009 -0.00010 -0.00009 0.00001 0.00002 0.00008 0.00008 -0.00002 -0.00002 0.00001 0.00000 -0.00017 -0.00016 -0.00011 -0.00009 0.00009 0.00007 0.00010 0.00009 2.25567 3.00042 2.95861 2.88969 2.09188 2.90413 2.79381 2.09446 2.87761 2.08986 2.09075 2.68329 2.67437 2.67814 2.67407 2.68266 2.68000 2.66743 2.07495 2.67130 2.07211 2.66793 2.07294 2.66993 2.07167 2.66948 2.07440 2.67106 2.07228 2.67380 2.07131 2.67017 2.07062 2.07061 2.67298 2.07054 2.67099 2.07029 2.67312 2.07119 2.67215 2.07118 2.07048 2.07089 1.95236 1.92048 1.85840 1.95319 1.87983 1.89580 1.95075 1.93396 1.88045 1.93019 1.89901 1.86648 1.96047 1.89472 1.90676 1.90435 1.92581 1.86924 2.10935 2.10708 2.06674 2.10589 2.09652 2.08020 2.09172 2.12291 2.06839 2.11031 2.09618 2.07668 2.11092 2.08202 2.09024 2.10173 2.09167 2.08956 2.10240 2.09013 2.09064 2.11030 2.08298 2.08982 2.10793 2.08413 2.09111 2.09654 2.09250 2.09414 2.09703 2.09076 2.09540 2.08483 2.09861 2.09975 2.09723 2.09103 2.09491 2.09703 2.09025 2.09591 2.09555 2.09313 2.09447 2.09803 2.09085 2.09431 2.08777 2.09751 2.09789 2.08618 2.09851 2.09849 3.13767 3.13531 -3.03121 -0.86976 1.16655 1.06947 -3.05227 -1.01597 -0.98193 1.17952 -3.06736 2.87123 0.76381 -1.26902 -1.24767 2.92810 0.89526 0.83486 -1.27256 2.97779 1.11843 -2.02963 -1.06361 2.07152 -3.13670 -0.00158 1.36756 -1.73747 -0.79601 2.38214 -2.84117 0.33698 -1.49051 1.63178 0.61135 -2.54955 2.66052 -0.50038 3.13817 0.00437 0.00290 -3.13090 -3.13664 0.00400 -0.00136 3.13928 -3.10269 0.06126 0.00269 -3.11655 3.10185 -0.03259 -0.00372 -3.13816 3.12166 -0.03426 -0.00123 3.12604 -3.12214 0.01493 0.00039 3.13746 -0.00191 -3.14116 3.13199 -0.00727 -0.00118 3.13998 3.14137 -0.00066 0.00065 -3.13398 3.11991 -0.01471 0.00143 -3.14115 3.13587 -0.00671 0.00082 3.13373 -3.12639 0.00651 0.00085 -3.13954 -3.13620 0.00660 -0.00068 -3.14002 3.13858 -0.00076 0.00220 3.14154 -3.13895 0.00038 -0.00297 -3.13855 3.13164 -0.00394 0.00193 3.13751 -3.13867 -0.00309 0.00044 3.13689 -3.13246 0.00399 -0.00126 -3.13771 3.13912 0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000017 0.007632 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.679419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 10 3 4 5 24 6 10 25 7 26 27 8 9 11 12 13 14 15 28 16 29 18 30 19 31 20 32 21 33 17 34 17 35 36 22 37 22 38 23 39 23 40 41 42 1.1936 1.5881 1.5657 1.5291 1.1069 1.5369 1.4783 1.1083 1.5227 1.1059 1.1064 1.42 1.4152 1.4172 1.4151 1.4197 1.4182 1.4116 1.098 1.4136 1.0965 1.4118 1.097 1.4129 1.0963 1.4126 1.0977 1.4135 1.0966 1.415 1.0961 1.413 1.0957 1.0957 1.4145 1.0957 1.4135 1.0956 1.4146 1.096 1.4141 1.096 1.0957 1.0959 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 5 2 2 2 6 6 10 2 2 2 7 7 26 2 2 8 3 3 11 4 4 13 5 5 15 5 5 16 6 6 18 6 6 19 7 7 20 7 7 21 8 8 17 9 9 17 15 15 16 11 11 22 12 12 22 13 13 23 14 14 23 18 18 19 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 4 5 24 5 24 24 6 10 25 10 25 25 7 26 27 26 27 27 8 9 9 11 12 12 13 14 14 15 28 28 16 29 29 18 30 30 19 31 31 20 32 32 21 33 33 17 34 34 17 35 35 16 36 36 22 37 37 22 38 38 23 39 39 23 40 40 19 41 41 21 42 42 111.8703 110.03 106.4639 111.9164 107.7004 108.6314 111.751 110.8191 107.739 110.6015 108.8045 106.9431 112.3146 108.5559 109.2508 109.1233 110.3436 107.0988 120.8524 120.7326 118.414 120.6617 120.1189 119.1867 119.8446 121.6389 118.5076 120.9123 120.101 118.9852 120.9481 119.2919 119.76 120.4197 119.8411 119.7271 120.4592 119.7546 119.7848 120.9133 119.3442 119.7374 120.7763 119.4131 119.8101 120.1245 119.8908 119.9846 120.1511 119.7881 120.0608 119.4497 120.2396 120.3105 120.1637 119.8081 120.027 120.1503 119.7606 120.0891 120.066 119.9275 120.0046 120.2094 119.7957 119.9949 119.62 120.1747 120.2044 119.5273 120.2371 120.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 1 10 3 13 -1 179.7674 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 4 4 4 5 5 5 24 24 24 3 3 3 5 5 5 24 24 24 3 3 4 4 24 24 2 2 10 10 25 25 2 2 26 26 27 27 2 2 9 9 2 2 8 8 3 3 12 12 3 3 11 11 4 4 14 14 4 4 13 13 5 5 28 28 5 5 29 29 6 6 30 30 6 6 31 31 7 7 32 32 7 7 33 33 8 8 34 34 9 9 35 35 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 6 10 25 6 10 25 6 10 25 7 26 27 7 26 27 7 26 27 8 9 8 9 8 9 11 12 11 12 11 12 13 14 13 14 13 14 15 28 15 28 16 29 16 29 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 17 34 17 34 17 35 17 35 22 37 22 37 22 38 22 38 23 39 23 39 23 40 23 40 16 36 16 36 15 36 15 36 19 41 19 41 18 41 18 41 21 42 21 42 20 42 20 -173.6401 -49.7907 66.8876 61.3004 -174.8502 -58.1719 -56.2369 67.6126 -175.7092 164.5206 43.7693 -72.7015 -71.4707 167.778 51.3071 47.8621 -72.8892 170.64 64.139 -116.2323 -60.8941 118.7346 -179.6771 -0.0484 78.473 -99.4301 -45.4989 136.5981 -162.6854 19.4116 -85.362 93.5285 35.0618 -146.0477 152.4784 -28.6311 179.8114 0.2631 0.1743 -179.3741 -179.7249 0.2208 -0.0874 179.8583 -177.765 3.5076 0.1574 -178.57 177.7175 -1.8592 -0.2164 -179.7931 178.8481 -1.9766 -0.077 179.0984 -178.8709 0.871 0.034 179.7759 -0.1089 -179.9728 179.4443 -0.4196 -0.065 179.9103 179.9895 -0.0351 0.0354 -179.5615 178.7643 -0.8326 0.0828 -179.9723 179.6594 -0.3957 0.043 179.549 -179.1291 0.3769 0.043 -179.887 -179.6979 0.3721 -0.0462 -179.9162 179.8176 -0.0524 0.1322 180.0021 -179.843 0.0268 -0.1704 -179.8264 179.4256 -0.2304 0.1117 179.7676 -179.8331 -0.1772 0.035 179.7394 -179.4706 0.2338 -0.0776 -179.782 179.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 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4.691426 3.960662 1.417249 5.628341 4.929001 4.215128 2.960291 0.000000 4.728836 3.507884 2.558718 4.898926 3.399116 1.415094 6.056971 3.685709 3.885905 3.678478 2.442769 0.000000 4.975247 3.361430 4.643925 2.546692 4.206424 5.681465 1.419658 5.158378 4.587822 4.646443 5.857530 6.798372 0.000000 6.154098 3.457950 4.925022 2.568188 3.469379 6.020650 1.418212 3.876158 3.912638 5.480701 6.650624 6.732233 2.438979 0.000000 7.003598 3.866571 4.459333 4.467135 2.463379 4.764725 4.962235 1.411557 2.818758 5.852462 5.899887 4.373451 6.221147 4.613120 0.000000 7.297047 3.864215 4.803049 4.833237 2.461490 4.695734 4.896569 2.818129 1.413635 6.165898 5.318582 4.545963 5.756032 4.643362 2.442280 0.000000 7.744264 4.380300 5.148338 5.170649 2.851181 5.173467 5.393182 2.449366 2.449816 6.577467 6.071802 4.765849 6.483901 4.960185 1.414955 1.413020 0.000000 4.986612 4.575830 3.866347 6.024292 4.919825 2.455218 6.881944 5.829593 4.882537 4.323447 1.411827 2.822240 7.077829 7.814934 6.576349 5.753431 6.546591 0.000000 5.794038 4.711040 3.861424 6.187986 4.479975 2.454760 7.237314 4.823782 4.600749 4.844980 2.822528 1.412898 7.875027 7.884781 5.249347 5.046658 5.356279 2.444392 0.000000 6.337420 4.610702 5.987590 3.852593 5.207324 6.928961 2.464055 6.141074 5.316455 6.042035 7.014834 8.001965 1.412642 2.822475 7.021674 6.311101 7.101661 8.137301 9.002902 0.000000 7.301307 4.681639 6.208761 3.866351 4.631230 7.210643 2.461870 5.109444 4.745042 6.706179 7.691184 7.946261 2.819243 1.413499 5.643524 5.313981 5.741433 8.787761 9.012088 2.443842 0.000000 5.905786 5.153035 4.376457 6.670466 5.141232 2.840179 7.600979 5.788764 5.055938 5.109173 2.449703 2.449542 8.000870 8.372880 6.296923 5.630884 6.227870 1.414519 1.413451 9.066663 9.397865 0.000000 7.384652 5.159863 6.664752 4.373124 5.388954 7.612503 2.850692 6.124596 5.388472 6.948600 7.855825 8.519394 2.449269 2.451331 6.776292 6.116553 6.776864 8.936979 9.525977 1.414590 1.414077 9.718548 0.000000 3.666390 1.106939 2.177999 2.175026 2.155243 2.754547 2.693649 3.458442 2.611380 2.794668 2.994792 3.862998 3.032331 3.717492 4.618553 4.023334 4.848189 4.196869 4.855345 4.194980 4.715023 4.995837 4.916231 0.000000 3.179875 2.196105 1.108328 2.883844 2.752948 2.165280 4.339597 2.815383 4.012364 2.090147 3.446327 2.637891 5.257221 5.123305 4.084964 4.989852 5.024353 4.610921 4.043169 6.600563 6.494387 4.852258 7.135572 3.080815 0.000000 2.844881 2.185553 2.708479 1.105917 3.494437 4.140082 2.155240 4.092956 4.576374 2.448154 4.715330 5.230652 2.686565 3.399133 5.460218 5.833515 6.208344 6.114205 6.520953 4.072064 4.574102 6.899071 4.846959 2.577241 3.056862 0.000000 4.164824 2.194959 2.950997 1.106369 2.739914 4.369995 2.171188 2.787112 4.000871 3.423056 5.330416 5.055808 3.419090 2.713766 4.055216 4.971174 4.999056 6.634244 6.416254 4.604933 4.106944 7.103286 4.883132 3.084835 2.789838 1.779495 0.000000 5.262904 2.778634 3.048618 3.016191 2.187674 3.920982 4.015215 1.098024 3.436236 4.206960 5.218927 3.904607 5.335356 4.096408 2.168014 3.916014 3.437116 6.232688 5.182002 6.424391 5.437314 6.221146 6.471383 3.838835 2.389152 3.798491 2.346306 0.000000 5.912040 2.756504 3.849934 3.882926 2.173414 3.749849 3.863468 3.430196 1.096519 4.921614 3.931363 4.224562 4.300145 4.157728 3.915272 2.177047 3.441148 4.539040 4.794918 4.938107 4.814493 4.938820 5.173470 2.341915 4.493575 4.670782 4.489221 4.345303 0.000000 3.193455 3.334965 2.772565 4.482474 4.292051 2.181540 5.301198 5.397632 4.574127 2.707919 1.096963 3.438215 5.292702 6.464064 6.489002 5.822250 6.675497 2.175433 3.919325 6.430818 7.426903 3.441369 7.416898 2.773894 3.802876 4.326984 5.279110 5.638998 4.123402 0.000000 5.072894 3.641138 2.756582 4.851950 3.305979 2.178101 6.070498 3.154236 3.997545 3.982246 3.437438 1.096276 7.001879 6.595801 3.745799 4.482684 4.375749 3.918503 2.176452 8.215328 7.871891 3.440912 8.605027 4.263940 2.391604 5.272149 4.765645 3.221611 4.588181 4.346004 0.000000 4.237262 3.395197 4.395874 2.739931 4.541043 5.386770 2.178960 5.584575 4.989612 4.102085 5.391276 6.638486 1.097736 3.434250 6.765960 6.283384 7.071974 6.633397 7.682599 2.176916 3.916904 7.684189 3.442048 2.913993 5.132293 2.486022 3.739270 5.691894 4.592403 4.674424 6.958369 0.000000 6.428855 3.557169 4.906403 2.776605 3.236373 5.999376 2.177480 3.241772 3.815174 5.644548 6.827035 6.508734 3.433936 1.096607 3.831480 4.327913 4.340396 7.961084 7.689936 3.919070 2.177538 8.348833 3.442961 4.081247 4.883227 3.732279 2.511665 3.402387 4.336685 6.801910 6.204560 4.341698 0.000000 7.644165 4.740658 5.173554 5.174106 3.453143 5.531550 5.726245 2.176248 3.914851 6.519723 6.760540 4.997300 7.057434 5.277894 1.096107 3.437135 2.180314 7.421550 5.859532 7.856683 6.303542 7.030343 7.532158 5.588819 4.600711 6.123155 4.566785 2.489916 5.011367 7.389506 4.189484 7.624399 4.357284 0.000000 8.116088 4.735657 5.693200 5.728353 3.449553 5.423924 5.623462 3.913843 2.176705 7.013222 5.837729 5.262872 6.314713 5.324050 3.437610 1.095737 2.179084 6.083065 5.532453 6.697138 5.770766 5.939092 6.448711 4.697311 5.980201 6.706268 5.962726 5.011739 2.502267 6.322432 5.322692 6.848529 5.117455 4.346139 0.000000 8.821231 5.476025 6.205691 6.229464 3.946907 6.147813 6.380183 3.443106 3.444258 7.648271 7.023806 5.597320 7.464543 5.809848 2.182735 2.181750 1.095726 7.372576 6.027550 7.982173 6.458312 6.918339 7.532238 5.922626 6.029873 7.279215 6.002758 4.340460 4.347571 7.676921 5.160736 8.101270 5.135704 2.514582 2.514894 0.000000 5.482890 5.345925 4.741299 6.733546 5.781912 3.445593 7.469726 6.798396 5.618767 4.993982 2.175261 3.917905 7.475847 8.455692 7.546561 6.503246 7.418913 1.095697 3.438602 8.447792 9.328286 2.180037 9.328465 4.790850 5.574839 6.747677 7.446550 7.232191 5.100193 2.500484 5.014177 6.946068 8.709314 8.432360 6.707994 8.226402 0.000000 6.749146 5.547987 4.733078 6.989904 5.102482 3.444296 8.041366 5.207864 5.173358 5.783059 3.918072 2.175595 8.776563 8.566034 5.384482 5.352845 5.457248 3.439074 1.095555 9.882972 9.696810 2.179626 10.308589 5.789395 4.725943 7.392155 7.096206 5.562798 5.495735 5.014852 2.501284 8.655200 8.260461 5.844917 5.792191 5.962464 4.346776 0.000000 6.728948 5.399509 6.679924 4.723516 6.105575 7.540706 3.453874 7.129028 6.134217 6.577436 7.445245 8.694257 2.177561 3.918481 8.031557 7.160824 8.050511 8.515860 9.627810 1.096038 3.438587 9.550896 2.180143 4.833055 7.385939 4.773155 5.553382 7.420446 5.610632 6.743317 9.005272 2.503975 5.015084 8.899178 7.458890 8.928150 8.696301 10.555812 0.000000 8.286237 5.505299 7.028533 4.743428 5.212298 7.994335 3.451101 5.491469 5.230590 7.636341 8.548534 8.600253 3.915262 2.176907 5.781707 5.532377 5.804431 9.593693 9.639845 3.438611 1.096031 10.100798 2.179572 5.619129 7.215660 5.523636 4.809289 5.850325 5.411732 8.365711 8.439711 5.012913 2.503286 6.328514 5.918403 6.365369 10.168385 10.240751 4.346713 0.000000 6.917966 6.207855 5.472081 7.739066 6.112380 3.935837 8.617851 6.733948 5.882137 6.173258 3.442860 3.443115 8.977029 9.354322 7.107915 6.306570 6.911122 2.181592 2.180949 9.986672 10.328519 1.095661 10.624315 5.998609 5.927000 7.978917 8.177752 7.212781 5.719508 4.345976 4.346263 8.657743 9.329758 7.811598 6.471233 7.489420 2.513538 2.513917 10.431312 11.003663 0.000000 8.414682 6.218220 7.734313 5.468989 6.376874 8.630575 3.946565 7.101216 6.241661 8.010868 8.810059 9.525299 3.443445 3.445091 7.644813 6.850632 7.533105 9.835353 10.481258 2.182505 2.182020 10.626393 1.095878 5.917234 8.220892 5.921204 5.959794 7.490551 5.972464 8.349144 9.627709 4.348059 4.348496 8.382866 7.055270 8.200443 10.168404 11.252867 2.514550 2.513837 11.493381 0.000000 0.3709649 0.1883618 0.1496473 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= 262 262 262 262 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13874 LenP2D= 44257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.95D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.886668771095 -902.985736577671 -0.099067806576 -903.108972754458 -0.123236176787 -902.529694658830 0.579278095628 -903.158179451518 -0.628484792689 -903.216979595736 -0.058800144217 -903.220152105012 -0.003172509276 -903.220414897326 -0.000262792315 -903.220445651285 -0.000030753959 -903.220549214377 -0.000103563093 -903.220555073544 -0.000005859166 -903.220552990953 0.000002082591 -903.220555291269 -0.000002300317 -903.220555376234 -0.000000084965 -903.220555377105 -0.000000000871 -903.220555377269 -0.000000000164 -903.220555377255 0.000000000014 -903.220555377 17 8.993573377507e+02 -5.609072946859e+03 2.050196449152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53825911e-01 1.72020511e+00 -1.04041242e-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 39 40 41 42 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006840022 -0.086187314 -0.006113352 0.002933743 -0.003511704 -0.004619251 -0.002811843 0.002559318 0.010261940 0.001512376 -0.009538647 0.008432424 0.001044254 -0.008629445 -0.008014646 0.000800026 -0.002478754 0.008048112 -0.005604282 -0.004166453 0.008564272 -0.000459476 -0.002383998 0.002617017 0.000337486 -0.000944281 -0.002936120 -0.005013117 0.076706436 0.008647962 0.004165272 -0.003100006 -0.002660694 -0.000191182 0.001772536 0.003777261 -0.001473662 -0.003764052 -0.001749448 -0.000908860 0.004800391 0.002831705 -0.001508823 0.003073277 0.010147782 0.000578591 0.006174643 -0.008926062 -0.000881918 0.010202882 -0.000021023 -0.000147319 -0.003439886 -0.009740759 -0.006190878 0.007324001 0.004284310 0.004671560 -0.007059839 -0.007470531 0.003978472 0.009768951 0.001358950 -0.008113275 0.003579636 -0.005338615 0.008493762 0.002666217 -0.004499252 -0.002172450 0.002414572 0.008662185 0.001801096 -0.002638684 -0.010939432 -0.000909438 0.001764461 -0.003408579 -0.001826409 0.001933627 -0.001781897 -0.000129954 -0.003162199 0.005622427 0.000686531 -0.003070254 -0.003437901 0.002754730 -0.004103442 -0.001203069 0.000887995 0.000554193 0.004621430 -0.002715111 -0.005148813 0.000289949 -0.001625917 0.002038309 0.003117613 -0.000716905 0.002257958 0.004466596 0.000282690 0.002797792 -0.003697870 -0.000442967 0.005325117 0.000410486 -0.000765839 -0.001490454 -0.004104481 -0.002945192 0.002957759 0.001724312 0.002601038 -0.003174900 -0.002957876 0.002202374 0.004482220 0.000758155 -0.003975967 0.001514718 -0.002572919 0.004958763 0.001324113 -0.002451108 0.086187314 0.011237249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.230748494724 -903.230797771433 -0.000049276709 -903.230798032545 -0.000000261111 -903.231039546479 -0.000241513934 -903.231043568653 -0.000004022174 -903.231038515752 0.000005052901 -903.231044785330 -0.000006269578 -903.231045052439 -0.000000267109 -903.231045052711 -0.000000000271 -903.231045052989 -0.000000000278 -903.231045053034 -0.000000000045 -903.231045053 11 8.982949473601e+02 -5.553585592176e+03 2.023088350234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 V V V V V V V V V V V -14.015401 -9.959506 -9.949563 -9.933143 -9.929999 -9.921940 -9.914489 -9.914436 -9.913615 -9.913550 -9.913261 -9.913136 -9.913022 -9.912908 -9.912613 -9.912124 -9.909533 -9.907597 -9.905024 -9.904507 -9.904046 -9.902883 -9.901897 -0.840520 -0.798416 -0.784406 -0.775715 -0.752691 -0.711504 -0.687435 -0.682410 -0.680995 -0.671652 -0.663884 -0.631872 -0.583773 -0.559406 -0.552647 -0.546105 -0.543189 -0.530380 -0.517132 -0.479910 -0.471339 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207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.16043 0.82962 0.95145 0.75682 0.82734 1.06232 0.82148 0.22500 0.15695 0.22067 1.17438 0.81389 0.72310 0.67451 0.82444 0.86090 0.91719 0.02545 0.06349 0.21976 1.17430 0.81391 0.72442 0.67128 0.89296 0.82105 0.93161 0.04219 0.05525 0.14572 1.17425 0.81406 0.71653 0.74710 0.85298 0.93021 0.89545 0.07145 0.24855 0.17641 1.17439 0.81390 0.75551 0.39998 0.76689 0.89737 0.91888 0.20246 -0.16456 -0.33065 1.17440 0.81392 0.75345 0.40417 0.84838 0.85199 0.88026 -0.03087 -0.01070 -0.19607 1.17441 0.81394 0.75563 0.39570 0.86239 0.87408 0.83904 -0.05618 -0.13424 -0.03980 1.17436 0.81401 0.74845 0.55195 0.77258 0.92390 0.92460 0.25901 0.08609 0.16334 1.17440 0.81402 0.75419 0.56480 0.75835 0.92174 0.93092 0.23435 0.08799 0.18564 1.17466 0.81360 0.78521 0.36744 0.77641 0.94944 0.77534 0.23533 0.12113 0.23505 1.17437 0.81401 0.75046 0.56535 0.87514 0.85548 0.88626 0.18408 0.21065 0.07731 1.17439 0.81401 0.75351 0.55980 0.86367 0.83883 0.91081 0.10809 0.16984 0.22164 1.17439 0.81403 0.75068 0.55994 0.87966 0.88758 0.84456 0.14273 0.21720 0.15000 1.17440 0.81403 0.75307 0.55632 0.87695 0.87528 0.85793 0.09691 0.15454 0.23848 1.17441 0.81412 0.75402 0.53509 0.75545 0.91735 0.93233 0.24655 0.01446 0.10779 1.17442 0.81413 0.75599 0.52608 0.75149 0.92158 0.92968 0.24172 0.03711 0.07007 1.17442 0.81417 0.75495 0.53943 0.75683 0.93729 0.90825 0.24343 0.13888 -0.02545 1.17442 0.81413 0.75561 0.52704 0.85830 0.83750 0.90833 0.05948 0.13020 0.16759 1.17442 0.81413 0.75559 0.52558 0.86950 0.84603 0.88857 0.14424 0.19656 0.01160 1.17442 0.81415 0.75552 0.52013 0.87305 0.87721 0.85276 0.06855 0.09649 0.19687 1.17442 0.81414 0.75545 0.52242 0.87631 0.88529 0.84114 0.09657 0.16672 0.09788 1.17442 0.81416 0.75552 0.53870 0.87460 0.83352 0.89333 0.16069 0.12350 0.07226 1.17442 0.81417 0.75469 0.53565 0.88836 0.86849 0.84562 0.16951 0.05598 0.13610 0.51631 0.22497 0.50842 0.23087 0.51167 0.24430 0.51408 0.26738 0.51764 0.25395 0.51565 0.25114 0.51424 0.24250 0.51604 0.24881 0.51572 0.24729 0.51591 0.24697 0.51623 0.25753 0.51582 0.25753 0.51570 0.25500 0.51564 0.25665 0.51583 0.25640 0.51618 0.25970 0.51624 0.25979 0.51562 0.25391 0.51602 0.25666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.012072 -0.297116 -0.272701 -0.626996 0.565833 0.511085 0.515022 -0.418290 -0.426407 -0.233612 -0.393118 -0.414597 -0.420779 -0.397909 -0.251583 -0.222267 -0.242200 -0.232588 -0.226216 -0.229145 -0.230330 -0.240698 -0.242996 0.258720 0.260703 0.244029 0.218538 0.228405 0.233209 0.243256 0.235145 0.236993 0.237121 0.226243 0.226646 0.229303 0.227709 0.227774 0.224114 0.223977 0.230476 0.227319 0.00000 -1.76045936e-01 1.72212052e+00 -2.19148169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4475 4.3772 -0.5570 4.4351 -129.8017 -146.3932 -123.1453 -5.3507 -0.7874 8.9739 3.3117 -13.2798 9.9681 -5.3507 -0.7874 8.9739 -12.0817 125.2577 -1.2523 21.2941 33.0845 -46.0645 -17.8418 1.7319 -22.2091 0.0337 -6138.2456 -3113.4191 -1063.8943 -69.9057 -219.8337 -164.3762 -21.6906 -140.6783 -88.1546 -1592.0726 -1171.7457 -626.8026 21.4435 -57.9374 -14.5304 0 -903.2310451 7.597E-9 2.864E-5 2.4621773,-9.8731957,7.4110183,-3.9780933,-0.5854469,6.6718703 C01 [X(C22H19N1)] -0.1760459 1.7221205 -0.2191482 @ 0.000005281 -0.000090704 0.000004826 -0.000070298 -0.000122155 0.000063128 0.000077532 0.000178681 -0.000056995 -0.000064827 0.000014656 0.000002568 0.000012241 0.000037020 0.000028028 -0.000013881 -0.000014874 0.000019443 0.000051942 -0.000021919 -0.000043705 0.000001317 0.000008890 -0.000030960 -0.000002565 0.000026940 0.000010753 0.000001499 0.000025612 0.000004739 0.000004961 0.000028782 0.000018652 0.000001608 -0.000010324 -0.000026968 -0.000002605 0.000015350 0.000016441 0.000017883 -0.000008217 -0.000020689 0.000007392 0.000010464 -0.000019427 0.000001901 -0.000028940 0.000008780 0.000006443 -0.000033988 0.000004534 -0.000016950 0.000008459 0.000022188 0.000015200 -0.000013231 0.000004606 -0.000003254 0.000012022 0.000005007 -0.000005099 -0.000023429 -0.000014666 0.000020624 -0.000015953 0.000014324 -0.000032706 -0.000012358 0.000009544 0.000001578 0.000013231 -0.000025180 0.000004164 0.000009210 0.000012127 0.000009203 0.000011172 -0.000012644 0.000000724 0.000010272 -0.000002085 -0.000002460 0.000009098 -0.000004950 -0.000006027 -0.000003552 0.000003227 -0.000018178 0.000000726 0.000007182 -0.000002107 0.000000487 0.000011891 -0.000001070 0.000004210 -0.000000422 -0.000000104 -0.000004007 -0.000012403 0.000005864 -0.000001465 -0.000013911 -0.000000316 -0.000001407 0.000005879 0.000011286 -0.000004734 -0.000011490 -0.000000385 0.000004551 0.000015757 0.000003231 0.000001478 0.000000615 -0.000009878 -0.000000556 0.000000844 -0.000002651 -0.000013004 -0.000013337 -0.000000034 0.000005838 0.000020182 -0.000006479 -0.000012331 -0.000005432 278.2420999999998 AuxInfo=1/0/N:23,17,22,20,21,15,16,18,19,13,14,8,9,11,12,4,10,7,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,23.1/rA:42N1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s3;s6;s6;s7;s7;s8;s9;s15s16;s11;s12;s13;s14;s18s19;s20s21;s2;s3;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000230456 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 278.2420999999998 0 1 AuxInfo=1/0/N:23,17,22,20,21,15,16,18,19,13,14,8,9,11,12,4,10,7,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,23.1/rA:42N1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s3;s6;s6;s7;s7;s8;s9;s15s16;s11;s12;s13;s14;s18s19;s20s21;s2;s3;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7188.inp" -scrdir="/scratch/" chk=000230456-Freq.chk nprocshared=4 mem=3GB #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 000230456 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000055 0.062228 0.026712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.431185e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.9712771348 268 628 268 79 79 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:23,17,22,20,21,15,16,18,19,13,14,8,9,11,12,4,10,7,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,23.1/rA:42N1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s3;s6;s6;s7;s7;s8;s9;s15s16;s11;s12;s13;s14;s18s19;s20s21;s2;s3;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.558455 0.000000 2.671894 1.588066 0.000000 3.660065 1.565731 2.612648 0.000000 4.980750 1.529126 2.554145 2.564571 0.000000 3.518774 2.587036 1.536859 3.972884 3.053105 0.000000 4.843697 2.565279 3.954826 1.522711 3.177422 5.123231 0.000000 5.623252 2.565462 3.157930 3.154183 1.419978 3.747625 3.897208 0.000000 5.981417 2.559868 3.623483 3.651857 1.415232 3.656967 3.813116 2.435509 0.000000 1.193613 2.525096 1.478299 2.949678 3.857767 2.479141 4.268144 4.492284 4.890141 0.000000 3.698181 3.324891 2.567503 4.691426 3.960662 1.417250 5.628341 4.929001 4.215128 2.960291 0.000000 4.728836 3.507884 2.558718 4.898926 3.399117 1.415095 6.056971 3.685709 3.885906 3.678478 2.442769 0.000000 4.975247 3.361430 4.643926 2.546693 4.206424 5.681466 1.419658 5.158378 4.587823 4.646443 5.857530 6.798372 0.000000 6.154098 3.457950 4.925022 2.568189 3.469379 6.020650 1.418211 3.876159 3.912638 5.480701 6.650625 6.732233 2.438979 0.000000 7.003597 3.866571 4.459333 4.467135 2.463379 4.764725 4.962235 1.411558 2.818758 5.852462 5.899887 4.373451 6.221148 4.613121 0.000000 7.297047 3.864216 4.803050 4.833237 2.461490 4.695735 4.896569 2.818128 1.413636 6.165898 5.318583 4.545964 5.756033 4.643362 2.442280 0.000000 7.744264 4.380300 5.148338 5.170649 2.851182 5.173468 5.393182 2.449366 2.449817 6.577467 6.071803 4.765850 6.483902 4.960185 1.414955 1.413020 0.000000 4.986611 4.575829 3.866346 6.024291 4.919825 2.455217 6.881943 5.829592 4.882537 4.323446 1.411827 2.822239 7.077829 7.814934 6.576348 5.753431 6.546590 0.000000 5.794037 4.711040 3.861424 6.187985 4.479975 2.454760 7.237313 4.823782 4.600748 4.844979 2.822529 1.412898 7.875027 7.884781 5.249347 5.046658 5.356279 2.444392 0.000000 6.337420 4.610701 5.987590 3.852593 5.207324 6.928961 2.464055 6.141073 5.316455 6.042035 7.014834 8.001965 1.412641 2.822475 7.021674 6.311102 7.101661 8.137301 9.002902 0.000000 7.301307 4.681638 6.208761 3.866351 4.631229 7.210643 2.461870 5.109443 4.745042 6.706179 7.691184 7.946261 2.819243 1.413498 5.643524 5.313980 5.741433 8.787760 9.012088 2.443843 0.000000 5.905785 5.153036 4.376456 6.670466 5.141232 2.840179 7.600979 5.788763 5.055938 5.109173 2.449704 2.449541 8.000870 8.372880 6.296922 5.630885 6.227870 1.414519 1.413451 9.066663 9.397865 0.000000 7.384653 5.159862 6.664752 4.373124 5.388953 7.612502 2.850691 6.124596 5.388471 6.948600 7.855825 8.519394 2.449269 2.451331 6.776291 6.116552 6.776863 8.936978 9.525976 1.414590 1.414077 9.718547 0.000000 3.666390 1.106939 2.177999 2.175026 2.155242 2.754546 2.693650 3.458441 2.611379 2.794668 2.994792 3.862997 3.032332 3.717493 4.618552 4.023333 4.848189 4.196868 4.855344 4.194981 4.715023 4.995836 4.916231 0.000000 3.179874 2.196106 1.108329 2.883844 2.752949 2.165281 4.339597 2.815383 4.012364 2.090147 3.446328 2.637891 5.257221 5.123306 4.084964 4.989853 5.024354 4.610921 4.043168 6.600563 6.494387 4.852258 7.135573 3.080815 0.000000 2.844882 2.185553 2.708479 1.105918 3.494437 4.140083 2.155240 4.092956 4.576374 2.448154 4.715330 5.230653 2.686566 3.399133 5.460218 5.833515 6.208344 6.114205 6.520953 4.072064 4.574102 6.899071 4.846959 2.577242 3.056862 0.000000 4.164824 2.194960 2.950998 1.106369 2.739914 4.369996 2.171188 2.787112 4.000871 3.423057 5.330416 5.055809 3.419091 2.713767 4.055216 4.971174 4.999056 6.634244 6.416254 4.604933 4.106944 7.103287 4.883132 3.084836 2.789839 1.779495 0.000000 5.262904 2.778635 3.048620 3.016192 2.187675 3.920982 4.015215 1.098024 3.436236 4.206960 5.218928 3.904608 5.335357 4.096409 2.168014 3.916014 3.437116 6.232688 5.182002 6.424391 5.437315 6.221146 6.471383 3.838835 2.389152 3.798492 2.346307 0.000000 5.912040 2.756504 3.849934 3.882925 2.173414 3.749849 3.863467 3.430196 1.096519 4.921614 3.931363 4.224563 4.300145 4.157727 3.915272 2.177048 3.441149 4.539040 4.794918 4.938107 4.814492 4.938820 5.173469 2.341915 4.493575 4.670782 4.489221 4.345303 0.000000 3.193455 3.334965 2.772564 4.482473 4.292050 2.181540 5.301197 5.397631 4.574127 2.707918 1.096963 3.438214 5.292701 6.464064 6.489001 5.822250 6.675497 2.175433 3.919324 6.430817 7.426902 3.441369 7.416897 2.773893 3.802876 4.326984 5.279110 5.638999 4.123402 0.000000 5.072893 3.641138 2.756582 4.851949 3.305980 2.178101 6.070498 3.154237 3.997545 3.982246 3.437438 1.096276 7.001879 6.595802 3.745800 4.482685 4.375750 3.918502 2.176451 8.215328 7.871891 3.440911 8.605027 4.263939 2.391604 5.272149 4.765646 3.221611 4.588181 4.346003 0.000000 4.237262 3.395196 4.395874 2.739931 4.541043 5.386769 2.178960 5.584575 4.989612 4.102085 5.391275 6.638486 1.097736 3.434250 6.765960 6.283384 7.071974 6.633396 7.682598 2.176916 3.916904 7.684188 3.442048 2.913993 5.132293 2.486022 3.739270 5.691894 4.592402 4.674423 6.958368 0.000000 6.428855 3.557169 4.906403 2.776605 3.236373 5.999377 2.177480 3.241772 3.815174 5.644549 6.827035 6.508734 3.433937 1.096607 3.831480 4.327913 4.340395 7.961083 7.689936 3.919070 2.177537 8.348833 3.442961 4.081247 4.883227 3.732279 2.511665 3.402388 4.336684 6.801910 6.204561 4.341698 0.000000 7.644164 4.740658 5.173554 5.174105 3.453143 5.531550 5.726245 2.176248 3.914850 6.519722 6.760540 4.997300 7.057434 5.277895 1.096107 3.437135 2.180313 7.421549 5.859532 7.856683 6.303542 7.030342 7.532158 5.588818 4.600711 6.123155 4.566785 2.489915 5.011367 7.389505 4.189484 7.624398 4.357284 0.000000 8.116088 4.735657 5.693201 5.728353 3.449554 5.423924 5.623462 3.913843 2.176705 7.013222 5.837729 5.262872 6.314713 5.324050 3.437611 1.095737 2.179084 6.083064 5.532453 6.697139 5.770766 5.939091 6.448711 4.697311 5.980201 6.706269 5.962726 5.011740 2.502267 6.322432 5.322692 6.848529 5.117455 4.346139 0.000000 8.821231 5.476025 6.205692 6.229464 3.946908 6.147813 6.380183 3.443106 3.444258 7.648271 7.023806 5.597320 7.464544 5.809849 2.182736 2.181750 1.095726 7.372575 6.027550 7.982173 6.458312 6.918339 7.532238 5.922625 6.029873 7.279215 6.002759 4.340460 4.347571 7.676920 5.160737 8.101270 5.135704 2.514582 2.514894 0.000000 5.482890 5.345925 4.741298 6.733545 5.781912 3.445592 7.469726 6.798395 5.618767 4.993981 2.175261 3.917904 7.475848 8.455693 7.546561 6.503247 7.418913 1.095697 3.438602 8.447792 9.328286 2.180037 9.328465 4.790850 5.574839 6.747678 7.446551 7.232191 5.100194 2.500484 5.014176 6.946068 8.709314 8.432360 6.707994 8.226402 0.000000 6.749145 5.547988 4.733078 6.989904 5.102483 3.444296 8.041366 5.207864 5.173358 5.783059 3.918072 2.175595 8.776564 8.566035 5.384482 5.352846 5.457249 3.439074 1.095555 9.882972 9.696811 2.179626 10.308589 5.789395 4.725943 7.392156 7.096207 5.562798 5.495735 5.014853 2.501284 8.655200 8.260461 5.844917 5.792192 5.962464 4.346776 0.000000 6.728948 5.399508 6.679924 4.723517 6.105575 7.540706 3.453874 7.129028 6.134217 6.577437 7.445245 8.694257 2.177561 3.918481 8.031557 7.160824 8.050512 8.515860 9.627810 1.096038 3.438587 9.550896 2.180143 4.833056 7.385940 4.773155 5.553383 7.420447 5.610631 6.743317 9.005272 2.503975 5.015084 8.899178 7.458890 8.928151 8.696301 10.555812 0.000000 8.286237 5.505299 7.028534 4.743428 5.212298 7.994335 3.451101 5.491469 5.230590 7.636341 8.548535 8.600253 3.915262 2.176907 5.781706 5.532377 5.804431 9.593692 9.639845 3.438611 1.096032 10.100798 2.179572 5.619129 7.215660 5.523636 4.809289 5.850325 5.411732 8.365711 8.439711 5.012913 2.503286 6.328514 5.918403 6.365370 10.168385 10.240751 4.346714 0.000000 6.917966 6.207855 5.472080 7.739065 6.112381 3.935837 8.617851 6.733948 5.882137 6.173257 3.442860 3.443115 8.977029 9.354322 7.107915 6.306570 6.911122 2.181592 2.180949 9.986671 10.328518 1.095661 10.624314 5.998608 5.927000 7.978917 8.177752 7.212781 5.719509 4.345976 4.346262 8.657742 9.329758 7.811598 6.471233 7.489420 2.513538 2.513917 10.431311 11.003663 0.000000 8.414682 6.218219 7.734313 5.468990 6.376874 8.630575 3.946564 7.101215 6.241660 8.010868 8.810059 9.525299 3.443445 3.445090 7.644812 6.850632 7.533105 9.835352 10.481257 2.182506 2.182020 10.626393 1.095878 5.917234 8.220892 5.921204 5.959794 7.490551 5.972463 8.349144 9.627709 4.348059 4.348495 8.382866 7.055270 8.200443 10.168404 11.252867 2.514551 2.513837 11.493380 0.000000 C22H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:23,17,22,20,21,15,16,18,19,13,14,8,9,11,12,4,10,7,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,23.1/rA:42N1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s1s3;s6;s6;s7;s7;s8;s9;s15s16;s11;s12;s13;s14;s18s19;s20s21;s2;s3;s4;s4;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3709649 0.1883618 0.1496473 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= 15576 NPrTT= 79941 LenC2= 13874 LenP2D= 44257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.95D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.922826819011 -903.002875840009 -0.080049020998 -903.084432702014 -0.081556862004 -902.728147538444 0.356285163569 -903.206388074628 -0.478240536183 -903.229736101287 -0.023348026659 -903.230999516036 -0.001263414750 -903.231106204659 -0.000106688623 -903.231139179741 -0.000032975082 -903.231012998239 0.000126181502 -903.231018989597 -0.000005991358 -903.231015022020 0.000003967577 -903.231019629309 -0.000004607289 -903.231019869266 -0.000000239957 -903.231019872425 -0.000000003159 -903.231019872858 -0.000000000433 -903.231019872863 -0.000000000005 -903.231019872948 -0.000000000085 -903.231019873 18 8.982950955095e+02 -5.553585957748e+03 2.023088565231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.76D+02 6.81D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.72D+02 2.56D+00. 126 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.14D+00 9.20D-02. 126 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.89D-04 1.89D-03. 83 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.47D-07 4.97D-05. 10 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.20D-11 4.30D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 5.91D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.266 8.200 246.512 -2.283 -14.953 191.361 353.631 21.878 504.003 -9.864 -54.395 410.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7606.400S Thu Jan 4 10:46:26 2018 -14.01540 -9.95951 -9.94957 -9.93315 -9.93001 -9.92195 -9.91448 -9.91444 -9.91362 -9.91356 -9.91327 -9.91313 -9.91303 -9.91291 -9.91263 -9.91213 -9.90953 -9.90759 -9.90501 -9.90449 -9.90403 -9.90287 -9.90188 -0.84052 -0.79842 -0.78441 -0.77569 -0.75269 -0.71150 -0.68743 -0.68241 -0.68100 -0.67165 -0.66389 -0.63187 -0.58377 -0.55941 -0.55265 -0.54610 -0.54318 -0.53038 -0.51713 -0.47992 -0.47134 -0.46182 -0.45422 -0.42563 -0.42322 -0.41837 -0.40736 -0.40304 -0.40232 -0.39187 -0.38784 -0.38055 -0.37871 -0.37164 -0.36909 -0.35989 -0.34445 -0.33097 -0.32950 -0.32719 -0.31931 -0.31559 -0.31026 -0.30771 -0.30331 -0.29825 -0.29773 -0.29354 -0.28835 -0.28455 -0.23423 -0.23289 -0.23026 -0.22769 -0.22215 -0.21578 -0.05157 -0.05011 -0.04779 -0.04133 -0.03584 -0.03324 -0.01329 -0.00711 0.06534 0.07837 0.08104 0.08431 0.08820 0.09218 0.09430 0.09784 0.11323 0.12048 0.12468 0.12714 0.13087 0.13403 0.13413 0.13734 0.14095 0.14861 0.15024 0.15839 0.16023 0.16613 0.17173 0.18225 0.18935 0.19363 0.20321 0.20847 0.21293 0.21612 0.22362 0.22875 0.23530 0.24422 0.24803 0.25494 0.25887 0.26536 0.26790 0.27352 0.27933 0.28494 0.28791 0.29289 0.30618 0.30794 0.30940 0.31722 0.32617 0.33118 0.33864 0.34009 0.34085 0.34603 0.35179 0.35493 0.35809 0.36257 0.36563 0.36772 0.37039 0.37589 0.37974 0.38554 0.38743 0.39445 0.39771 0.40390 0.40632 0.41600 0.41880 0.41957 0.42440 0.43177 0.43603 0.43972 0.44339 0.45462 0.45956 0.46681 0.47718 0.48068 0.48540 0.49263 0.50141 0.51279 0.52354 0.52976 0.53750 0.54520 0.55589 0.57433 0.58870 0.59748 0.60350 0.61010 0.61461 0.62433 0.62620 0.62831 0.63503 0.64408 0.64985 0.65152 0.67066 0.67423 0.69115 0.69560 0.70030 0.71461 0.72842 0.74473 0.74700 0.76587 0.78513 0.81473 0.83570 0.85623 0.89616 0.90188 0.90936 0.91177 0.91803 0.92202 0.92625 0.94441 0.95291 0.96728 0.98888 1.01773 1.02363 1.03635 1.04704 1.05437 1.05638 1.07406 1.10655 1.11310 1.11700 1.11966 1.16167 1.17211 1.18591 1.19400 1.20596 1.23335 1.24446 1.27937 1.31025 1.32877 1.34435 1.35315 1.38736 1.41457 1.45931 1.49695 1.50666 1.56251 22.28080 22.34247 22.36135 22.50624 22.53498 22.54416 22.55249 22.55562 22.56342 22.58159 22.62226 22.64145 22.65030 22.67145 22.68006 22.68438 22.68490 22.69686 22.71435 22.76922 22.78005 22.78379 31.49780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.012071 -0.297134 -0.272868 -0.626977 0.565570 0.511190 0.515209 -0.418192 -0.426312 -0.233615 -0.393216 -0.414355 -0.420920 -0.397745 -0.251600 -0.222231 -0.242250 -0.232561 -0.226303 -0.229184 -0.230402 -0.240666 -0.242951 0.258765 0.260724 0.243994 0.218570 0.228404 0.233211 0.243255 0.235039 0.236982 0.237081 0.226243 0.226632 0.229324 0.227711 0.227803 0.224114 0.223985 0.230465 0.227283 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 N C C C C C C C C C C C C C C C C C C C C C C -0.012071 -0.038369 -0.012144 -0.164412 0.565570 0.511190 0.515209 -0.189787 -0.193101 -0.233615 -0.149961 -0.179317 -0.183938 -0.160664 -0.025357 0.004400 -0.012927 -0.004849 0.001500 -0.005070 -0.006417 -0.010201 -0.015668 0.00000 1.39978799e-01 1.67410851e+00 4.72065423e-01 2.31266269e+02 8.20035829e+00 2.46512243e+02 -2.28266106e+00 -1.49527809e+01 1.91361302e+02 -12.3044 -0.0008 -0.0004 0.0004 4.2846 10.2843 16.0699 24.3495 34.1134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6759 23.9924 34.0642 37.2534 43.3935 50.6981 71.3806 104.5659 128.5890 146.7216 187.0078 199.0040 219.6317 232.6989 320.7643 344.2807 348.9104 393.3827 401.7266 402.5634 404.7400 433.1406 491.5684 510.1907 521.7515 555.5707 578.5293 613.5536 616.2328 616.9750 621.1125 634.8464 702.5402 705.4362 707.2364 750.8796 763.2538 774.6726 778.1517 794.6580 840.4854 850.0543 853.1200 854.6248 910.8335 917.1616 917.9377 943.0425 962.0118 975.0587 976.0781 977.0522 990.1189 990.4230 991.4064 994.8655 995.4320 996.1893 1009.1158 1020.5927 1026.8428 1028.6306 1036.0163 1076.3355 1083.1948 1089.5511 1160.0281 1171.9550 1173.0927 1173.9461 1187.1048 1188.3423 1191.0750 1192.1142 1203.6287 1204.9401 1217.0840 1263.2638 1296.9059 1298.0539 1324.5499 1329.8317 1334.0490 1348.3917 1382.6475 1384.6536 1386.0894 1440.6538 1442.7999 1443.8884 1477.6594 1483.0056 1483.2045 1485.2360 1592.6926 1593.5127 1596.5247 1612.9680 1613.3338 1614.2929 2184.9186 2993.3867 2995.9003 3013.5381 3052.4984 3105.1315 3112.7999 3120.7400 3121.5173 3123.0269 3125.9634 3132.8746 3133.2832 3137.5762 3144.1191 3144.8507 3149.1822 3161.6293 3163.2228 3165.9324 4.4188 5.1961 3.9164 4.4534 4.9614 4.3551 5.2947 5.7576 7.0648 4.9519 5.6534 4.6880 4.6528 4.3125 5.3212 2.4335 5.0179 3.5555 2.7949 2.8205 2.8185 7.3489 4.2374 3.5587 3.2788 4.0079 4.7531 4.7590 6.3675 6.3280 4.8152 6.1964 1.7098 1.7738 1.7092 2.0914 1.9311 1.9467 2.9669 4.1157 3.9763 1.2616 1.2503 1.2471 1.5889 1.4679 1.4458 2.0923 3.6343 1.4097 1.3946 1.3958 5.7681 5.7620 5.7594 1.3356 1.4123 1.3340 4.0795 3.0838 2.2062 2.2055 2.3927 1.6356 1.6106 1.5903 1.1800 1.0532 1.0605 1.0635 1.4905 1.1223 1.1506 1.1455 1.7184 2.1463 2.3822 1.5425 1.2016 1.5076 1.3466 1.2569 1.2863 1.3817 7.5832 7.3339 6.0940 2.1642 2.1464 2.1837 1.1797 2.1765 2.2082 2.1950 6.0234 5.9574 6.1673 6.1401 6.1302 6.1046 12.5706 1.0703 1.0713 1.0838 1.1020 1.0874 1.0873 1.0860 1.0866 1.0860 1.0870 1.0913 1.0909 1.0916 1.0961 1.0956 1.0961 1.1015 1.1014 1.1016 0.0004 0.0018 0.0027 0.0036 0.0055 0.0066 0.0159 0.0371 0.0688 0.0628 0.1165 0.1094 0.1322 0.1376 0.3226 0.1699 0.3599 0.3242 0.2658 0.2693 0.2720 0.8123 0.6033 0.5458 0.5259 0.7289 0.9373 1.0555 1.4247 1.4192 1.0945 1.4714 0.4972 0.5201 0.5037 0.6948 0.6628 0.6883 1.0585 1.5313 1.6550 0.5371 0.5362 0.5366 0.7766 0.7275 0.7178 1.0963 1.9816 0.7897 0.7828 0.7851 3.3317 3.3301 3.3353 0.7789 0.8245 0.7800 2.4476 1.8925 1.3706 1.3749 1.5131 1.1164 1.1134 1.1123 0.9356 0.8523 0.8599 0.8636 1.2375 0.9338 0.9617 0.9591 1.4667 1.8360 2.0791 1.4503 1.1908 1.4966 1.3920 1.3096 1.3488 1.4802 8.5414 8.2846 6.8982 2.6464 2.6326 2.6823 1.5177 2.8203 2.8621 2.8529 9.0024 8.9129 9.2618 9.4119 9.4010 9.3729 35.3572 5.6502 5.6652 5.7988 6.0499 6.1775 6.2073 6.2318 6.2381 6.2406 6.2583 6.3109 6.3103 6.3316 6.3838 6.3843 6.4049 6.4874 6.4930 6.5052 0.1753 0.4604 0.0520 0.1293 0.3113 0.2771 1.1324 0.3900 4.4883 2.0791 0.9261 0.0731 0.7456 0.0701 0.0468 0.2791 0.7092 0.0177 0.2054 0.0059 0.0116 2.2808 3.9407 3.9529 13.0497 29.1311 5.3981 11.4693 0.3399 0.3095 10.1434 1.4186 63.4641 64.7111 37.3282 49.2280 3.4636 50.8588 15.0421 2.4995 0.5453 0.2369 0.1189 0.1631 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