Gaussian 09 GINC-KIMIK2073 CBGUSER 000267022 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 458.04089999999974 0 1 AuxInfo=1/0/N:11,12,13,22,23,26,27,20,21,18,19,16,17,28,29,24,25,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s16;s17;s16;s17;s1s20;s2s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19949.inp" -scrdir="/scratch/" chk=000267022.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 000267022 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 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 24 25 28 29 14 15 9 14 36 10 15 37 18 19 12 13 30 31 14 32 33 15 34 35 18 20 22 19 21 23 38 39 24 40 25 41 26 42 27 43 28 29 28 44 29 45 1.7135 1.7148 1.712 1.7134 1.2086 1.205 1.3676 1.4337 1.0274 1.3657 1.435 1.0351 1.3063 1.3066 1.5362 1.5354 1.1112 1.111 1.5157 1.112 1.113 1.5177 1.113 1.112 1.477 1.407 1.407 1.4761 1.4062 1.4066 1.1005 1.1014 1.3954 1.0916 1.3951 1.092 1.3959 1.0951 1.396 1.0946 1.4012 1.4004 1.3976 1.0918 1.3979 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 9 14 10 10 15 7 8 12 12 12 13 13 30 11 11 11 14 14 32 11 11 11 15 15 34 5 5 7 6 6 8 18 18 20 19 19 21 9 9 16 10 10 17 16 16 24 17 17 25 16 16 26 17 17 27 1 1 20 2 2 21 22 22 28 23 23 29 3 3 24 4 4 25 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 36 36 15 37 37 18 19 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 7 12 12 8 13 13 20 22 22 21 23 23 16 38 38 17 39 39 24 40 40 25 41 41 26 42 42 27 43 43 20 28 28 21 29 29 28 44 44 29 45 45 24 26 26 25 27 27 117.7841 121.4846 120.6536 118.7689 121.2879 119.739 119.7999 119.0563 114.4856 109.4756 108.3462 108.2474 109.4824 106.5108 112.1805 109.2309 108.9603 109.252 111.4655 105.518 111.2261 109.321 109.6715 112.7706 108.378 105.2739 122.2192 125.6109 112.1486 123.3887 124.9986 111.5994 118.463 121.7065 119.8247 118.3444 121.6494 120.0059 118.4218 126.228 115.3491 118.2614 126.3333 115.397 119.3254 120.9882 119.6863 119.1892 120.8443 119.9665 120.5142 119.7253 119.76 120.4125 119.6074 119.9787 119.6574 119.726 120.6152 119.4403 119.8839 120.6756 119.4829 120.4209 120.0957 119.4544 120.4346 120.111 119.9766 119.7892 120.2341 119.9887 119.7499 120.2614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 36 9 9 36 36 15 37 10 10 37 37 7 7 8 8 13 13 13 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 11 11 32 32 33 33 11 11 34 34 35 35 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 16 16 40 40 17 17 41 41 16 16 42 42 17 17 43 43 1 1 20 20 2 2 21 21 22 22 44 44 23 23 45 45 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 14 14 14 14 10 10 15 15 15 15 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 18 18 5 12 5 12 19 19 6 13 6 13 16 38 17 39 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 5 7 5 7 5 7 6 8 6 8 6 8 9 38 9 38 24 40 24 40 26 42 26 42 10 39 10 39 25 41 25 41 27 43 27 43 1 28 1 28 2 29 2 29 28 44 28 44 29 45 29 45 3 26 3 26 4 27 4 27 3 24 3 24 4 25 4 25 179.69 2.8768 4.2976 -174.1128 -178.8615 2.7282 174.6779 -0.115 10.2431 -168.4925 -174.8815 6.3829 179.3644 -0.2392 -178.1874 0.7112 -49.6409 -170.9287 74.2713 72.0947 -49.1931 -163.9932 -172.129 66.5832 -48.2169 -44.6458 80.5356 -164.5164 -167.051 -41.8697 73.0784 77.2236 -157.595 -42.647 -20.0428 158.303 101.2329 -80.4213 -142.5456 35.8002 -75.7748 102.9364 160.997 -20.2918 44.8604 -136.4283 171.0348 -9.3191 -9.8515 169.7946 178.5926 -1.3124 -0.5383 179.5567 -179.0653 0.6738 0.0365 179.7756 153.9973 -25.0205 -25.809 155.1732 -179.5601 0.3483 0.2494 -179.8421 179.8152 0.2421 0.012 -179.561 -178.8845 0.6744 1.0218 -179.4193 179.4886 -0.3465 -0.4207 179.7443 0.3339 -179.9237 -179.4051 0.3373 -0.1788 179.8933 179.3927 -0.5352 -0.6024 179.2518 179.839 -0.3067 0.2953 -179.6525 -179.8704 0.1818 179.6531 -0.2014 -0.0901 -179.9447 -179.8645 0.0835 0.0637 -179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 24753 NPrTT= 122918 LenC2= 19102 LenP2D= 56334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.20D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00482 0.00643 0.00835 0.00878 0.01029 0.01239 0.01417 0.01516 0.01666 0.01704 0.01721 0.01775 0.01919 0.02012 0.02031 0.02041 0.02065 0.02070 0.02075 0.02093 0.02098 0.02103 0.02107 0.02111 0.02115 0.02119 0.02128 0.02132 0.02163 0.02459 0.02725 0.03058 0.03321 0.03682 0.04094 0.04213 0.04634 0.05119 0.05488 0.05598 0.08688 0.09200 0.09492 0.10540 0.12890 0.13109 0.14000 0.15848 0.15955 0.15991 0.15995 0.16000 0.16000 0.16001 0.16002 0.16009 0.16135 0.21202 0.21876 0.22013 0.22122 0.22313 0.22365 0.22660 0.22842 0.23477 0.23584 0.24505 0.24596 0.24622 0.24894 0.24942 0.24996 0.24997 0.25000 0.25005 0.25099 0.25185 0.25739 0.26425 0.28329 0.28687 0.30344 0.30935 0.32145 0.32266 0.32392 0.32419 0.32465 0.32504 0.33557 0.33642 0.34120 0.34230 0.34277 0.34302 0.34374 0.34509 0.34587 0.34612 0.34632 0.34666 0.34934 0.35640 0.38695 0.40607 0.40877 0.41454 0.41591 0.41824 0.41919 0.42233 0.43192 0.44837 0.44913 0.45192 0.45808 0.45934 0.46046 0.46367 0.50025 0.51688 0.53456 0.65477 0.66944 0.91682 1.01549 1.57096 RFO step: Lambda=-6.81494529D-07. 1 2 3 0.00131950 0.00000279 0.00000000 0.00000047 0.00000019 0.00000019 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 R45 R46 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 3.41685 3.42330 3.41223 3.41732 2.38320 2.37708 2.61176 2.66154 1.95050 2.60937 2.66961 1.95323 2.48866 2.49123 2.92965 2.94886 2.08688 2.08778 2.89627 2.09473 2.09359 2.89159 2.08558 2.08603 2.77344 2.68285 2.69265 2.77315 2.68410 2.69222 2.09525 2.09450 2.66000 2.06971 2.65986 2.07023 2.65422 2.06716 2.65457 2.06696 2.66670 2.66630 2.67395 2.06721 2.67406 2.06726 2.10746 2.10496 2.06873 2.11888 2.10082 2.05682 2.05585 2.04120 2.00933 1.91268 1.87285 1.87926 1.90674 1.87926 1.97970 1.89712 1.91081 1.89440 1.91563 1.86236 1.95683 1.90217 1.89633 1.93827 1.88044 1.88806 2.14150 2.16764 1.97365 2.15771 2.16272 1.96128 2.07855 2.12504 2.07956 2.07584 2.12812 2.07920 2.10126 2.14001 2.04175 2.10410 2.13806 2.04094 2.10032 2.10462 2.07821 2.09971 2.10316 2.08029 2.09860 2.07598 2.10857 2.09905 2.07461 2.10952 2.06967 2.11615 2.09737 2.06813 2.11656 2.09847 2.09788 2.10765 2.07765 2.09796 2.10749 2.07773 2.11929 2.07127 2.09263 2.11900 2.07223 2.09196 3.11296 0.04078 0.02984 -3.08300 3.10344 -0.00940 3.00978 -0.00532 0.05587 -3.02935 3.07405 -0.01117 -3.11539 0.00632 -3.13518 -0.00780 -0.85684 -2.96575 1.28925 1.26411 -0.84480 -2.87299 -2.98330 1.19098 -0.83721 -0.72943 1.42366 -2.80584 -2.86839 -0.71530 1.33839 1.37863 -2.75147 -0.69778 -0.43042 2.68191 1.68002 -1.49083 -2.57385 0.53849 -1.23604 1.84899 2.91448 -0.28367 0.84970 -2.34846 3.08705 -0.03574 -0.04480 3.11559 -3.12798 0.00575 0.00413 3.13786 3.12683 -0.02347 -0.00502 3.12786 3.04822 -0.07993 -0.08555 3.06949 -3.13301 0.00082 0.00098 3.13482 3.13605 -0.00887 0.00230 3.14056 3.14000 0.00065 0.00615 -3.13320 3.13217 -0.00354 -0.00176 -3.13747 0.00113 3.13924 -3.13159 0.00652 -0.00303 3.13597 -3.14123 -0.00223 -0.00190 3.13930 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0.00003 0.00001 -0.00002 -0.00004 -0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00000 0.00003 0.00000 0.00006 0.00006 0.00003 -0.00002 0.00005 -0.00002 -0.00011 -0.00009 0.00018 -0.00003 -0.00009 0.00008 -0.00025 -0.00027 -0.00060 0.00022 0.00007 0.00013 0.00019 0.00003 -0.00036 0.00009 -0.00012 0.00023 0.00011 0.00008 -0.00041 -0.00009 0.00016 0.00011 0.00026 -0.00002 0.00019 -0.00016 0.00000 0.00014 -0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00008 -0.00002 0.00003 0.00002 -0.00007 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00007 -0.00004 -0.00003 0.00004 -0.00003 -0.00002 -0.00010 0.00026 0.00096 -0.00024 0.00060 -0.00060 -0.00007 0.00028 0.00014 -0.00187 -0.00021 -0.00221 -0.00203 0.00082 0.00074 -0.00048 0.00063 0.00052 0.00043 0.00054 0.00043 0.00035 0.00073 0.00062 0.00054 -0.00021 -0.00040 -0.00039 -0.00018 -0.00038 -0.00036 -0.00039 -0.00059 -0.00057 -0.00231 -0.00109 -0.00227 -0.00105 -0.00198 -0.00076 -0.00097 0.00105 -0.00064 0.00138 -0.00084 0.00118 0.00203 -0.00067 0.00223 -0.00046 0.00048 0.00017 0.00028 -0.00003 -0.00043 -0.00043 -0.00023 -0.00023 0.00032 0.00147 0.00023 0.00138 -0.00027 -0.00012 -0.00018 -0.00003 0.00024 0.00008 0.00014 -0.00001 -0.00020 -0.00012 0.00011 0.00019 0.00014 0.00011 -0.00001 -0.00004 0.00001 0.00010 0.00001 0.00010 -0.00003 -0.00011 0.00013 0.00005 0.00002 -0.00002 -0.00006 -0.00010 -0.00004 -0.00003 -0.00001 0.00000 0.00012 0.00015 0.00003 0.00007 -0.00003 -0.00005 0.00005 0.00004 3.41672 3.42320 3.41208 3.41721 2.38320 2.37704 2.61166 2.66162 1.95049 2.60929 2.66966 1.95325 2.48860 2.49119 2.92955 2.94857 2.08688 2.08783 2.89615 2.09471 2.09364 2.89161 2.08565 2.08605 2.77350 2.68285 2.69263 2.77318 2.68411 2.69220 2.09521 2.09447 2.66001 2.06967 2.65989 2.07020 2.65426 2.06716 2.65460 2.06696 2.66676 2.66636 2.67398 2.06720 2.67411 2.06724 2.10735 2.10487 2.06891 2.11885 2.10073 2.05690 2.05560 2.04092 2.00873 1.91290 1.87291 1.87939 1.90692 1.87929 1.97934 1.89722 1.91069 1.89463 1.91574 1.86244 1.95642 1.90208 1.89649 1.93838 1.88070 1.88805 2.14169 2.16748 1.97366 2.15784 2.16267 1.96130 2.07852 2.12507 2.07955 2.07579 2.12815 2.07922 2.10125 2.14009 2.04173 2.10413 2.13809 2.04087 2.10034 2.10458 2.07824 2.09970 2.10313 2.08032 2.09862 2.07595 2.10859 2.09907 2.07456 2.10955 2.06962 2.11620 2.09737 2.06808 2.11661 2.09848 2.09788 2.10764 2.07766 2.09795 2.10747 2.07776 2.11936 2.07123 2.09260 2.11904 2.07220 2.09194 3.11286 0.04103 0.03080 -3.08324 3.10404 -0.01000 3.00972 -0.00505 0.05601 -3.03122 3.07385 -0.01338 -3.11741 0.00714 -3.13444 -0.00827 -0.85621 -2.96523 1.28968 1.26465 -0.84437 -2.87265 -2.98256 1.19160 -0.83668 -0.72964 1.42326 -2.80622 -2.86856 -0.71567 1.33803 1.37824 -2.75206 -0.69835 -0.43273 2.68083 1.67775 -1.49188 -2.57583 0.53773 -1.23701 1.85004 2.91384 -0.28229 0.84885 -2.34728 3.08908 -0.03641 -0.04257 3.11513 -3.12750 0.00592 0.00442 3.13783 3.12640 -0.02391 -0.00525 3.12763 3.04854 -0.07846 -0.08532 3.07087 -3.13328 0.00070 0.00080 3.13478 3.13629 -0.00879 0.00244 3.14055 3.13980 0.00053 0.00627 -3.13301 3.13231 -0.00343 -0.00177 -3.13751 0.00114 3.13933 -3.13158 0.00661 -0.00306 3.13585 -3.14110 -0.00219 -0.00188 3.13928 3.13733 -0.00470 0.01069 -3.13276 -3.13692 0.00282 -3.13815 0.00386 0.00678 -3.13439 3.14022 0.00043 0.00126 -3.13853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000043 0.004887 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.522366e-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 R45 R46 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 24 25 28 29 14 15 9 14 36 10 15 37 18 19 12 13 30 31 14 32 33 15 34 35 18 20 22 19 21 23 38 39 24 40 25 41 26 42 27 43 28 29 28 44 29 45 1.8081 1.8115 1.8057 1.8084 1.2611 1.2579 1.3821 1.4084 1.0322 1.3808 1.4127 1.0336 1.3169 1.3183 1.5503 1.5605 1.1043 1.1048 1.5326 1.1085 1.1079 1.5302 1.1036 1.1039 1.4676 1.4197 1.4249 1.4675 1.4204 1.4247 1.1088 1.1084 1.4076 1.0952 1.4075 1.0955 1.4046 1.0939 1.4047 1.0938 1.4112 1.4109 1.415 1.0939 1.4151 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 9 14 10 10 15 7 8 12 12 12 13 13 30 11 11 11 14 14 32 11 11 11 15 15 34 5 5 7 6 6 8 18 18 20 19 19 21 9 9 16 10 10 17 16 16 24 17 17 25 16 16 26 17 17 27 1 1 20 2 2 21 22 22 28 23 23 29 3 3 24 4 4 25 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 36 36 15 37 37 18 19 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 7 12 12 8 13 13 20 22 22 21 23 23 16 38 38 17 39 39 24 40 40 25 41 41 26 42 42 27 43 43 20 28 28 21 29 29 28 44 44 29 45 45 24 26 26 25 27 27 120.7487 120.6054 118.5296 121.403 120.3681 117.8471 117.7917 116.952 115.1261 109.5886 107.3062 107.6735 109.248 107.6737 113.4286 108.6972 109.4813 108.5412 109.7574 106.7054 112.1183 108.9861 108.6517 111.0545 107.7411 108.1781 122.6991 124.1966 113.0821 123.6274 123.9149 112.3732 119.0923 121.7556 119.1497 118.9368 121.9321 119.1296 120.3934 122.6136 116.9838 120.5561 122.5021 116.9371 120.3396 120.586 119.0729 120.3046 120.5024 119.1916 120.241 118.9446 120.8124 120.2669 118.8662 120.8666 118.5831 121.2462 120.1705 118.4954 121.2701 120.2337 120.1994 120.7597 119.0407 120.2043 120.7502 119.0454 121.4264 118.6748 119.8988 121.4095 118.7299 119.8605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 14 36 9 9 36 36 15 37 10 10 37 37 7 7 8 8 13 13 13 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 11 11 32 32 33 33 11 11 34 34 35 35 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 16 16 40 40 17 17 41 41 16 16 42 42 17 17 43 43 1 1 20 20 2 2 21 21 22 22 44 44 23 23 45 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 14 14 14 14 10 10 15 15 15 15 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 18 18 5 12 5 12 19 19 6 13 6 13 16 38 17 39 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 5 7 5 7 5 7 6 8 6 8 6 8 9 38 9 38 24 40 24 40 26 42 26 42 10 39 10 39 25 41 25 41 27 43 27 43 1 28 1 28 2 29 2 29 28 44 28 44 29 45 29 45 3 26 3 26 4 27 4 27 3 24 3 24 4 25 4 178.3596 2.3364 1.7096 -176.6428 177.8139 -0.5386 172.448 -0.3051 3.2009 -173.5692 176.1303 -0.6398 -178.4984 0.3619 -179.6326 -0.4467 -49.0931 -169.9248 73.8684 72.4282 -48.4035 -164.6103 -170.9304 68.238 -47.9688 -41.7932 81.5697 -160.7626 -164.3464 -40.9835 76.6842 78.9895 -157.6475 -39.9799 -24.6615 153.6622 96.2581 -85.4182 -147.4708 30.853 -70.8201 105.9391 166.9875 -16.2532 48.6841 -134.5567 176.8751 -2.0477 -2.5669 178.5103 -179.2198 0.3294 0.2369 179.7861 179.1541 -1.345 -0.2876 179.2133 174.6504 -4.5794 -4.9014 175.8688 -179.5081 0.0472 0.0564 179.6117 179.6825 -0.508 0.1316 179.9411 179.9086 0.0371 0.3526 -179.5189 179.4603 -0.2028 -0.1008 -179.7639 0.0645 179.8649 -179.4269 0.3735 -0.1736 179.6777 -179.9792 -0.128 -0.1087 179.8687 179.7593 -0.2633 0.6146 -179.4923 -179.7319 0.1613 -179.8097 0.2123 0.3865 -179.5915 179.9232 0.0272 0.0694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 458.04089999999974 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2.168454 10.250241 9.545384 9.536237 7.900535 8.842761 9.132935 7.212263 7.007175 6.556647 5.629709 6.554939 5.013402 8.219742 2.525227 9.079879 0.000000 0.1600447 0.0750153 0.0560552 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= 328 328 328 328 328 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 24753 NPrTT= 122918 LenC2= 19098 LenP2D= 56246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.91D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 320 320 320 320 320 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2940.89847174334 -2940.67439838177 0.224073361562 -2941.31612141875 -0.641723036978 -2941.32793169858 -0.011810279829 -2941.46025529101 -0.132323592428 -2941.47143979005 -0.011184499043 -2941.47297428233 -0.001534492278 -2941.47313210141 -0.000157819084 -2941.47318461893 -0.000052517517 -2941.47339443021 -0.000209811278 -2941.47340687536 -0.000012445154 -2941.47340057034 0.000006305020 -2941.47340827390 -0.000007703554 -2941.47340853138 -0.000000257488 -2941.47340853646 -0.000000005073 -2941.47340853727 -0.000000000813 -2941.47340853718 0.000000000092 -2941.47340853728 -0.000000000105 -2941.47340854 18 2.932703457456e+03 -1.354222167334e+04 4.366702645998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398836 IEndB= 398836 NGot= 402653184 MDV= 402396659 LenX= 402396659 LenY= 402270902 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. 1.41621140e+00 -5.57049219e-01 6.68862557e-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 43 44 45 17 17 17 17 8 8 7 7 7 7 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 -0.030228040 0.030323728 0.022045641 0.000988587 0.048477634 0.009787189 -0.001323849 0.042363762 -0.023090873 -0.043253179 0.015571757 0.015801663 0.033956818 0.012949631 -0.061333096 -0.048027208 -0.046870478 0.031428747 0.006393922 -0.007380842 -0.007068575 0.005910933 -0.007601580 -0.000972414 0.002592614 -0.000633954 -0.000180600 -0.002575114 -0.003140102 -0.000485480 0.013423151 -0.010605901 0.005132937 -0.000420537 -0.007295284 0.010877216 0.006363460 -0.005328042 -0.018964972 -0.037688740 -0.001061228 0.067437606 0.042103756 0.051926776 -0.037332618 -0.000750304 -0.014077750 0.011081797 0.014817195 -0.002898558 -0.006494332 -0.001623235 0.014744047 -0.006619834 -0.012039154 0.007046107 0.003740871 0.000443213 -0.001527961 0.002579953 0.001963558 0.000416533 -0.003385880 0.009451626 -0.005678788 -0.010427807 -0.003166517 -0.013339456 0.000189073 0.015037689 -0.020269738 -0.008248586 0.004862803 -0.026494497 -0.006766552 0.005490371 -0.005701193 -0.004615646 -0.001107610 -0.008318141 -0.000814877 0.002639740 -0.023556481 0.010138935 0.021571252 -0.011983224 -0.008559185 -0.003520363 0.000054346 0.000376975 -0.000105157 0.003481280 -0.000827873 -0.000526998 0.000264831 -0.001993844 0.001744749 0.003855165 -0.002225068 -0.004958806 -0.000578616 0.005318696 -0.001623639 0.002263287 0.004690181 -0.001282613 -0.002545468 0.002116138 -0.000450794 -0.002120617 0.001972728 -0.001032159 -0.005696921 0.004046726 0.006956633 -0.001451215 -0.000725002 -0.001205484 -0.000206413 0.001886779 0.000982465 0.001122383 -0.000459505 -0.001028701 -0.000648093 0.002005196 0.001647387 0.000817379 -0.000346634 0.000421828 0.001294306 -0.000979739 -0.001825548 0.000037590 0.000263943 0.067437606 0.016735996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2941.50599074680 -2941.50600644192 -0.000015695116 -2941.50600636022 0.000000081698 -2941.50630397880 -0.000297618583 -2941.50630840005 -0.000004421244 -2941.50630263178 0.000005768267 -2941.50631328507 -0.000010653288 -2941.50631342317 -0.000000138101 -2941.50631342550 -0.000000002331 -2941.50631342604 -0.000000000544 -2941.50631342593 0.000000000115 -2941.50631342609 -0.000000000159 -2941.50631343 12 2.931140554901e+03 -1.350021462220e+04 4.346556566080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398836 IEndB= 398836 NGot= 402653184 MDV= 402396659 LenX= 402396659 LenY= 402270902 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723442 -100.721848 -100.718560 -100.717919 -18.765619 -18.749045 -14.092433 -14.075558 -14.072185 -14.059079 -10.032859 -10.015494 -9.995233 -9.994916 -9.989233 -9.988809 -9.974794 -9.961120 -9.955602 -9.948059 -9.947203 -9.945432 -9.940446 -9.938511 -9.937947 -9.934767 -9.929804 -9.923789 -9.918317 -9.202339 -9.200749 -9.197468 -9.196757 -7.028448 -7.026948 -7.023551 -7.022895 -7.014398 -7.013594 -7.012657 -7.012057 -7.009518 -7.008765 -7.008724 -7.008106 -0.993279 -0.976547 -0.947326 -0.932722 -0.849895 -0.843409 -0.817040 -0.803842 -0.793985 -0.788551 -0.780923 -0.772530 -0.744433 -0.713263 -0.705275 -0.695664 -0.687810 -0.671716 -0.628516 -0.610684 -0.589467 -0.582084 -0.579448 -0.569943 -0.555090 -0.552630 -0.533629 -0.507536 -0.496833 -0.483448 -0.474230 -0.466889 -0.456746 -0.446721 -0.441318 -0.438847 -0.432328 -0.429875 -0.413965 -0.410255 -0.409064 -0.406211 -0.403486 -0.399689 -0.394626 -0.387190 -0.381323 -0.380349 -0.362093 -0.361294 -0.354775 -0.353375 -0.348908 -0.341366 -0.338873 -0.330145 -0.322659 -0.317617 -0.313627 -0.310649 -0.307511 -0.298619 -0.294893 -0.290476 -0.275817 -0.271581 -0.266474 -0.265750 -0.256791 -0.251839 -0.247040 -0.240665 -0.230967 -0.221616 -0.213691 -0.210265 -0.115162 -0.104137 -0.072905 -0.065710 -0.055755 -0.052437 -0.051405 -0.037959 -0.024831 -0.012918 0.003605 0.007552 0.019978 0.045217 0.060457 0.069033 0.076581 0.078458 0.084624 0.094936 0.098362 0.104581 0.105675 0.109619 0.117522 0.121199 0.126226 0.130666 0.134779 0.139723 0.146893 0.152409 0.158261 0.163724 0.176981 0.181015 0.183270 0.188359 0.191672 0.198513 0.201182 0.208643 0.213098 0.217500 0.218459 0.228802 0.233598 0.256755 0.263687 0.268342 0.273544 0.277564 0.280538 0.285316 0.289541 0.294011 0.302321 0.306844 0.308582 0.313401 0.319536 0.322161 0.326071 0.330435 0.336521 0.338785 0.339996 0.341155 0.350691 0.350928 0.354198 0.358888 0.364306 0.364859 0.367862 0.371892 0.375517 0.376808 0.380007 0.382298 0.389002 0.395795 0.397433 0.402655 0.405871 0.410811 0.419870 0.421824 0.425123 0.434560 0.438843 0.460319 0.465876 0.474313 0.478476 0.487969 0.489505 0.491212 0.497298 0.504368 0.509329 0.519146 0.523029 0.529630 0.538059 0.547499 0.553436 0.564663 0.569405 0.586355 0.592450 0.595956 0.610828 0.621192 0.624084 0.629581 0.632371 0.642964 0.645709 0.656257 0.661918 0.664907 0.673690 0.677045 0.692122 0.704220 0.707165 0.723508 0.724934 0.733764 0.735735 0.743535 0.759414 0.766504 0.780417 0.788709 0.806128 0.824224 0.837805 0.839666 0.848454 0.857466 0.866293 0.884623 0.889963 0.898581 0.908766 0.916702 0.925169 0.929665 0.933241 0.938563 0.958348 0.968095 0.978500 0.986976 0.991346 1.021232 1.033431 1.037207 1.060620 1.065088 1.072987 1.076351 1.087468 1.110121 1.118515 1.145591 1.156688 1.161424 1.174514 1.189685 1.196724 1.218541 1.222742 1.248983 1.251444 1.309415 1.339307 1.366553 1.412797 1.426632 1.434677 1.439899 1.528505 1.543091 1.696565 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74384 1.22400 0.97490 1.00980 1.09373 0.92347 1.79572 1.79546 1.79606 0.22807 0.22773 0.22779 0.83168 0.83225 0.83904 0.83168 0.80666 0.82031 0.74384 1.22400 0.97492 1.00978 1.09342 0.92519 1.80350 1.78201 1.80168 0.22706 0.22887 0.22761 0.93507 0.66010 0.90732 0.95390 0.56152 0.94520 0.74384 1.22400 0.97487 1.00988 1.09410 0.92093 1.80183 1.78536 1.80006 0.22752 0.22861 0.22739 0.91021 0.70272 0.89089 0.94098 0.62156 0.88652 0.74384 1.22400 0.97483 1.00993 1.09317 0.92146 1.78773 1.79860 1.80097 0.22850 0.22740 0.22772 0.73224 0.87322 0.89779 0.66844 0.85724 0.93297 1.13252 0.85916 0.97456 0.85974 1.04675 1.29921 1.03151 0.35341 0.43954 0.23922 1.13253 0.85915 0.97814 0.84830 1.18331 1.17189 1.01758 0.34811 0.35965 0.31689 1.15923 0.83100 0.83523 0.74363 1.12736 0.94200 1.01129 0.38387 0.13632 0.22501 1.15926 0.83101 0.83924 0.72408 0.96104 1.00882 1.10702 0.19562 0.18189 0.37657 1.15987 0.83012 0.89794 0.78381 0.91744 0.84082 1.11040 0.21521 -0.02675 0.23964 1.15989 0.83011 0.89978 0.78010 0.92677 1.00087 0.93775 0.10508 0.06237 0.25390 1.17431 0.81428 0.72646 0.62016 0.90086 0.87975 0.86736 0.17036 0.13719 0.08355 1.17424 0.81416 0.72226 0.67292 0.93505 0.85112 0.89877 0.21687 0.10038 0.17947 1.17424 0.81420 0.72357 0.66557 0.84614 0.94627 0.89321 0.08175 0.23383 0.15695 1.17459 0.81406 0.79532 0.24133 0.74490 0.87933 0.83935 0.13286 0.06412 0.03827 1.17458 0.81402 0.79466 0.24703 0.88796 0.80922 0.77037 0.09270 0.07731 0.10891 1.17436 0.81399 0.76026 0.39674 0.82598 0.88599 0.89541 0.04973 -0.09727 -0.21152 1.17437 0.81397 0.75976 0.40921 0.88831 0.90683 0.81049 -0.11606 -0.24693 0.10911 1.17436 0.81410 0.76616 0.52712 0.81008 0.89061 0.90184 0.19498 0.06750 0.22811 1.17435 0.81409 0.76592 0.52596 0.91265 0.86436 0.82706 0.17503 0.09099 0.23737 1.17436 0.81399 0.75076 0.55222 0.82152 0.88121 0.91724 0.18246 0.07057 0.20363 1.17436 0.81396 0.75105 0.55141 0.89712 0.91227 0.81105 0.15013 0.07485 0.22873 1.17437 0.81403 0.75279 0.56986 0.81833 0.90762 0.88827 0.21046 0.13293 0.13007 1.17437 0.81403 0.75385 0.56703 0.87553 0.95421 0.78309 0.08177 0.19361 0.19123 1.17444 0.81393 0.74121 0.67950 0.81682 0.87108 0.86218 0.14556 0.02654 -0.06658 1.17444 0.81392 0.74046 0.68048 0.92493 0.77130 0.85376 -0.02588 -0.02396 0.16449 1.17439 0.81406 0.75431 0.52331 0.80784 0.89144 0.91531 0.14664 -0.00718 0.17068 1.17439 0.81406 0.75437 0.52078 0.92043 0.88709 0.80714 0.13905 -0.04431 0.21941 1.17446 0.81394 0.74442 0.66937 0.86281 0.79018 0.89101 0.16071 0.02350 -0.03121 1.17446 0.81395 0.74379 0.66689 0.79739 0.89993 0.84694 -0.02636 0.01253 0.17305 0.51215 0.25186 0.51247 0.25785 0.50650 0.23960 0.50989 0.24425 0.51120 0.24784 0.50854 0.25244 0.49154 0.21262 0.48742 0.18786 0.51226 0.26816 0.51110 0.26241 0.50972 0.23283 0.50925 0.22736 0.50933 0.20004 0.50891 0.19982 0.50993 0.22677 0.51018 0.22812 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 43 44 45 Cl Cl Cl Cl O O N N N N 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 -0.002194 -0.005009 0.008735 -0.000049 -0.235614 -0.215540 -0.394955 -0.384541 0.031494 0.043390 -0.374280 -0.565238 -0.535737 0.275863 0.223236 0.506337 0.490949 -0.374853 -0.387793 -0.367966 -0.364924 -0.398744 -0.388719 -0.064684 -0.073943 -0.190815 -0.192411 -0.099192 -0.102565 0.235989 0.229680 0.253896 0.245851 0.240960 0.239020 0.295836 0.324720 0.219577 0.226487 0.257454 0.263395 0.290637 0.291270 0.263295 0.261697 0.00000 1.49863069e+00 -6.93749404e-01 6.90581541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8091 -1.7633 1.7553 4.5497 -203.5295 -222.3643 -182.8013 -4.0876 4.3009 -3.8034 -0.6311 -19.4659 20.0971 -4.0876 4.3009 -3.8034 205.8766 -368.7244 7.5092 171.3022 -190.3353 42.0318 91.3520 -125.3889 -36.3805 -19.6902 -8702.4050 -15193.5651 -1253.0265 1880.0667 18.4307 1382.1410 -197.6398 -17.2314 -261.8360 -3603.7587 -1621.1268 -2506.4178 -190.8438 -36.8910 571.7941 0 -2941.5063134 4.616E-9 5.136E-5 -0.469214,-14.4724534,14.9416674,-3.0390253,3.1976271,-2.8277613 C01 [X(C19H16Cl4N4O2)] 1.4986307 -0.6937494 0.6905815 @ 0.000010677 -0.000032209 -0.000007546 0.000009062 -0.000029839 0.000001404 0.000014748 -0.000038327 0.000015595 0.000025475 -0.000023332 -0.000003961 0.000064526 -0.000025874 0.000053714 0.000034532 -0.000019012 -0.000093370 -0.000004151 0.000100805 0.000098660 -0.000054586 0.000068708 -0.000064347 0.000036488 -0.000015459 0.000002073 0.000022074 -0.000020418 0.000002144 -0.000064366 0.000056077 -0.000022371 0.000061778 0.000065303 -0.000038745 -0.000016908 -0.000019860 -0.000007393 -0.000134671 -0.000072772 -0.000198101 0.000033928 0.000081959 0.000285922 0.000074333 0.000041834 -0.000015023 -0.000026967 -0.000019572 0.000037557 -0.000143391 -0.000183712 -0.000046243 0.000033311 -0.000095294 -0.000101419 0.000005636 0.000004622 0.000053816 0.000048568 0.000026924 -0.000020681 -0.000006447 -0.000019521 0.000035395 0.000045095 0.000007411 0.000002857 -0.000026962 0.000025647 0.000005594 -0.000022151 0.000036163 -0.000004142 0.000006547 0.000027120 -0.000036730 -0.000041617 -0.000012912 0.000023099 -0.000036406 0.000060630 -0.000003611 -0.000038428 0.000034172 0.000000470 0.000001366 -0.000012427 -0.000020215 -0.000000641 -0.000019713 0.000015491 -0.000011839 -0.000029821 0.000000157 -0.000026302 -0.000019274 0.000010789 0.000028653 0.000019599 -0.000019328 0.000029229 -0.000014875 -0.000024754 -0.000007821 0.000025271 0.000001035 0.000006981 0.000034347 0.000023813 0.000039314 0.000027538 0.000010297 0.000009208 0.000019019 0.000045404 0.000012360 -0.000002421 -0.000012509 -0.000009502 -0.000013405 0.000012545 0.000005247 -0.000004895 0.000008946 0.000005934 -0.000005727 -0.000007414 -0.000001916 -0.000005714 0.000013133 0.000010001 -0.000006762 -0.000012006 458.04089999999974 AuxInfo=1/0/N:11,12,13,22,23,26,27,20,21,18,19,16,17,28,29,24,25,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s16;s17;s16;s17;s1s20;s2s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000267022 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H16Cl4N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.04089999999974 0 1 AuxInfo=1/0/N:11,12,13,22,23,26,27,20,21,18,19,16,17,28,29,24,25,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s16;s17;s16;s17;s1s20;s2s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8908.inp" -scrdir="/scratch/" chk=000267022-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 000267022 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 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000080 0.078022 0.025296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.940625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3281.0111285214 354 808 354 121 121 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 45 45 45 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 0 0 0 458.04089999999974 AuxInfo=1/0/N:11,12,13,22,23,26,27,20,21,18,19,16,17,28,29,24,25,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s16;s17;s16;s17;s1s20;s2s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.352187 0.000000 3.290545 4.694144 0.000000 6.310428 3.293739 7.757592 0.000000 9.183428 8.751416 9.100701 10.260843 0.000000 10.839380 9.218737 11.607868 9.181889 4.714704 0.000000 7.555631 7.610120 8.231589 8.806312 2.343767 4.605209 0.000000 9.254763 7.542505 9.558657 8.235278 3.239229 2.355041 3.408246 0.000000 6.458842 6.610000 6.878038 8.227917 2.799411 5.551503 1.382084 3.886378 0.000000 8.446635 6.460882 8.993146 6.887567 4.243901 2.832508 3.735570 1.380817 3.981257 0.000000 11.264046 10.555058 11.689676 11.293166 2.929493 3.184012 3.781846 3.447461 4.946363 4.623700 0.000000 9.976984 9.701370 10.628274 10.507119 2.472272 3.539855 2.454630 3.424722 3.757483 4.320602 1.550303 0.000000 11.221444 9.924054 11.444904 10.630120 3.086493 2.464063 4.170065 2.445961 5.089903 3.751612 1.560469 2.625443 0.000000 8.849288 8.604545 9.220999 9.812119 1.261136 4.147150 1.408424 3.057025 2.425751 3.883163 2.577187 1.532640 3.055634 0.000000 10.404395 8.843396 10.874057 9.251581 3.603664 1.257896 3.910984 1.412698 4.760275 2.436224 2.564088 2.970540 1.530162 3.258985 0.000000 4.105117 4.959306 4.639307 7.066366 5.083314 7.451488 3.674652 5.669487 2.417447 5.271997 7.335796 6.122379 7.339150 4.842629 6.777303 0.000000 6.665873 4.107815 7.320832 4.642782 5.795633 5.131891 4.796188 3.668761 4.402504 2.420426 6.863277 6.251742 6.102882 5.480945 4.852973 4.456435 0.000000 5.253542 5.844101 6.106734 7.434327 4.112069 6.272093 2.311231 4.726058 1.316942 4.456619 6.054632 4.757919 6.203258 3.608245 5.655790 1.467643 4.240548 0.000000 7.387038 5.253424 7.752351 6.110085 4.451674 4.140049 3.828501 2.301019 3.598616 1.318302 5.541812 5.052361 4.727652 4.245378 3.607233 4.372485 1.467486 3.875367 0.000000 2.772363 4.456169 4.119349 6.454376 6.441515 8.360829 4.798473 6.734371 3.690524 6.119659 8.517968 7.236569 8.537166 6.078725 7.831178 1.419703 4.868309 2.489119 5.174243 0.000000 5.603985 2.774123 6.041852 4.122026 6.380286 6.475938 5.364354 4.785696 4.618395 3.691081 7.897945 7.175630 7.193735 6.187649 6.075272 3.949305 1.420367 4.217213 2.487565 4.151851 0.000000 4.632827 5.093037 4.093571 7.667057 5.030165 7.949019 4.267213 5.896778 2.885314 5.662071 7.630275 6.590458 7.499763 5.145213 7.102051 1.424889 4.890757 2.526955 4.650195 2.452870 4.226962 0.000000 7.299916 4.635514 8.363897 4.096929 6.786359 5.112782 5.611988 4.273580 5.453898 2.893890 7.360402 6.795412 6.606010 6.300356 5.181026 5.544789 1.424663 5.201974 2.528785 5.746243 2.452993 6.169831 0.000000 1.808119 4.067267 2.812290 6.495535 7.504830 9.563229 6.080999 7.800714 4.867587 7.146085 9.758334 8.531029 9.686857 7.290375 8.988847 2.452709 5.605720 3.785024 6.059300 1.407609 4.589787 2.824933 6.510579 0.000000 5.230741 1.811531 5.985501 2.814320 7.737931 7.551896 6.537977 6.071539 5.778448 4.869548 9.178369 8.400766 8.497467 7.470516 7.294950 4.701135 2.452795 5.147316 3.783719 4.479097 1.407537 5.080413 2.824264 4.657492 0.000000 4.125055 4.754317 2.777523 7.697644 6.335607 9.203206 5.669381 7.089169 4.288107 6.756417 8.993030 7.988794 8.785763 6.531585 8.359922 2.453362 5.622615 3.807253 5.616774 2.823937 4.655550 1.404555 6.883850 2.446266 5.235364 0.000000 7.015666 4.128136 8.318349 2.780761 8.073581 6.423052 6.741859 5.675492 6.463714 4.296450 8.719929 8.078535 8.005247 7.562925 6.568948 6.100388 2.453641 5.979345 3.808743 5.984968 2.824242 6.778785 1.404737 6.555550 2.445664 7.283512 0.000000 2.812063 4.228382 1.805674 7.137085 7.463800 9.944922 6.448489 7.958863 5.110178 7.429069 9.973018 8.864119 9.800800 7.487581 9.226651 2.833951 5.948148 4.301253 6.254487 2.443217 4.824379 2.444253 7.040230 1.411155 5.033930 1.414991 7.181071 0.000000 6.020119 2.815293 7.220167 1.808367 8.495552 7.534440 7.151077 6.447730 6.607149 5.116148 9.547951 8.805750 8.857521 8.082658 7.510608 5.737779 2.834712 5.958867 4.301844 5.418089 2.443745 6.313407 2.444524 5.712524 1.410944 6.564044 1.415053 6.282270 0.000000 11.775563 11.206563 11.987173 12.166840 2.927988 4.214950 4.277999 4.217907 5.337778 5.481153 1.104327 2.184250 2.168165 2.928688 3.478392 7.749821 7.662126 6.535680 6.283018 9.005877 8.601633 7.900355 8.277845 10.199647 9.926668 9.237931 9.646601 10.307091 10.400394 0.000000 11.979696 11.272868 12.604786 11.745624 4.006244 3.159389 4.540845 4.112691 5.803191 5.170174 1.104807 2.154779 2.189141 3.494519 2.964237 8.159881 7.461266 6.812653 6.224099 9.263846 8.590530 8.569234 7.776986 10.552334 9.810311 9.946711 9.107127 10.862401 10.045660 1.783522 0.000000 10.308773 10.447180 11.035231 11.304305 3.026550 4.519642 2.916525 4.523894 4.204584 5.374918 2.175766 1.108485 3.551827 2.158283 4.048934 6.512322 7.182003 5.135145 6.038075 7.588844 8.030498 7.018239 7.725540 8.897982 9.222049 8.415072 8.958038 9.266141 9.644364 2.431897 2.527041 0.000000 9.726980 9.377062 10.677335 9.869911 3.294292 3.025167 2.548454 3.324518 3.899580 3.940268 2.185508 1.107882 2.989247 2.173559 2.807403 6.095804 5.822096 4.671031 4.778761 7.062208 6.844309 6.759799 6.167593 8.407326 7.973434 8.152585 7.401931 8.890323 8.223648 3.084307 2.404935 1.778246 0.000000 10.995183 9.663946 10.915342 10.685552 2.556668 3.339863 4.154094 2.501420 4.838867 3.881606 2.184877 3.045455 1.103641 2.970351 2.184676 7.034667 6.061056 6.041803 4.611149 8.316160 7.002411 6.993522 6.771035 9.373367 8.365896 8.222960 8.171278 9.335750 8.884271 2.371169 3.066917 3.928669 3.629447 0.000000 12.266588 10.774844 12.460821 11.330282 4.104215 2.709712 5.260667 3.243415 6.190786 4.477286 2.180694 3.528490 1.103881 4.133116 2.142277 8.418554 6.870566 7.292856 5.535752 9.604899 8.021390 8.553957 7.256897 10.743704 9.298345 9.815038 8.646924 10.841621 9.579285 2.598286 2.387041 4.339955 3.825006 1.787938 0.000000 7.562127 7.770928 8.639237 8.633420 3.246897 4.511619 1.032162 3.770859 2.104300 3.898918 4.006688 2.552370 4.529444 2.106573 4.088257 4.002191 4.904729 2.537085 4.125974 4.893368 5.564437 4.863952 5.491865 6.261225 6.611139 6.235418 6.550719 6.834796 7.052664 4.650868 4.549016 2.902705 2.246444 4.741917 5.565124 0.000000 9.105868 7.530527 9.104165 8.625673 2.532251 3.249838 3.220537 1.033607 3.499775 2.101921 3.481226 3.449801 2.528131 2.719656 2.104326 5.339490 3.983202 4.504184 2.516876 6.535729 4.864588 5.351653 4.857438 7.533670 6.234966 6.532939 6.227002 7.535357 6.817795 4.018897 4.353440 4.487329 3.648519 2.139272 3.416249 3.845536 0.000000 5.250736 6.089487 6.673643 7.245109 4.747238 6.244977 2.575183 5.059784 2.130178 4.656777 6.237177 4.838996 6.504874 3.981711 5.833227 2.204546 4.421435 1.108758 4.240970 2.673263 4.527216 3.498500 5.113176 4.078412 5.281766 4.657200 5.791967 4.891543 5.869931 6.827261 6.848142 5.143338 4.533452 6.524024 7.568862 2.332378 5.044402 0.000000 7.188740 5.248442 7.147634 6.673888 3.935417 4.753942 3.653129 2.556920 3.150059 2.129938 5.567469 5.072045 4.781528 3.995269 3.963036 3.907039 2.203551 3.584822 1.108363 4.897179 2.670496 3.887161 3.498108 5.689745 4.075356 4.847373 4.656080 5.670118 4.889636 6.143832 6.399190 6.007677 5.027311 4.420972 5.653619 4.200312 2.299292 4.222874 0.000000 2.874878 4.793863 4.975388 6.245276 6.820621 8.286449 4.893405 6.921346 4.023367 6.219411 8.596497 7.243083 8.703859 6.263716 7.906071 2.190319 4.995527 2.711949 5.412352 1.095242 4.449940 3.452348 5.635752 2.163143 4.631456 3.919071 5.779717 3.428934 5.315918 9.168401 9.237053 7.551207 6.925212 8.619242 9.759137 4.754615 6.869367 2.425186 5.342909 0.000000 5.351412 2.877219 5.289959 4.978897 5.971362 6.832678 5.166634 4.871776 4.213145 4.019332 7.847855 7.114070 7.174750 5.948318 6.242312 3.389390 2.190252 3.889478 2.707934 3.776655 1.095517 3.355095 3.452169 4.094559 2.164593 3.708325 3.919670 4.062610 3.430319 8.433156 8.647491 7.927281 6.943521 6.830774 8.052531 5.541419 4.716263 4.442679 2.420475 4.330386 0.000000 5.726461 5.828018 4.955400 8.340853 4.182645 7.512053 3.887689 5.377776 2.565943 5.381460 6.930710 6.016771 6.774023 4.507282 6.549303 2.176144 5.032029 2.742283 4.480160 3.439132 4.578729 1.093894 6.378847 3.918708 5.635412 2.177932 7.170568 3.440987 6.855513 7.102095 7.928524 6.462592 6.335759 6.168556 7.810468 4.667494 4.691764 3.836503 3.567844 4.352207 3.670033 0.000000 8.221114 5.729060 9.346339 4.959296 6.691689 4.285348 5.592511 3.901356 5.698413 2.576039 6.828338 6.390942 6.056652 6.128694 4.559014 6.185833 2.174995 5.607996 2.744003 6.499604 3.438785 6.852253 1.093788 7.390083 3.917965 7.698570 2.178583 7.945142 3.441506 7.807498 7.123111 7.345782 5.683242 6.370470 6.608766 5.392393 4.670078 5.446271 3.836196 6.323598 4.351144 6.947037 0.000000 4.980317 5.284255 2.881680 8.387203 6.644873 9.749123 6.336601 7.530432 4.966645 7.303206 9.419792 8.534375 9.137508 7.028886 8.820779 3.450301 6.252856 4.700576 6.153172 3.917718 5.268674 2.177398 7.574969 3.430838 5.880267 1.093922 8.006690 2.168329 7.261992 9.572362 10.425113 8.973095 8.801086 8.464138 10.128924 7.010173 6.870804 5.630673 5.269106 5.012767 4.232328 2.524360 8.386292 0.000000 7.765363 4.983672 9.274427 2.884906 8.898066 6.747661 7.508920 6.347653 7.356846 4.976315 9.269884 8.669678 8.569370 8.308936 7.078000 7.065204 3.450413 6.862569 4.702414 6.877755 3.918052 7.819768 2.177481 7.462943 3.430417 8.334802 1.093945 8.170116 2.168455 10.250241 9.545384 9.536237 7.900535 8.842762 9.132934 7.212262 7.007176 6.556647 5.629709 6.554939 5.013403 8.219743 2.525227 9.079880 0.000000 C19H16Cl4N4O2 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 0 0 0 458.04089999999974 AuxInfo=1/0/N:11,12,13,22,23,26,27,20,21,18,19,16,17,28,29,24,25,14,15,3,4,1,2,9,10,7,8,5,6/E:(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,25.2,28.1,29.1/rA:45ClClClClO1O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;s11;s11;s5s7s12;s6s8s13;;;s9s16;s10s17;s16;s17;s16;s17;s1s20;s2s21;s22;s23;s3s24s26;s4s25s27;s11;s11;s12;s12;s13;s13;s7;s8;s18;s19;s20;s21;s22;s23;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1600447 0.0750153 0.0560552 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= 24753 NPrTT= 122918 LenC2= 19098 LenP2D= 56246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.91D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 320 320 320 320 320 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2940.95939236090 -2939.33496432659 1.624428034312 -2940.43365634512 -1.098692018527 -2941.30142760800 -0.867771262887 -2941.39519292469 -0.093765316686 -2941.49536759293 -0.100174668241 -2941.50416231731 -0.008794724383 -2941.50545094898 -0.001288631671 -2941.50586572885 -0.000414779863 -2941.50591182769 -0.000046098841 -2941.50591523405 -0.000003406363 -2941.50625006191 -0.000334827858 -2941.50625461642 -0.000004554508 -2941.50625181217 0.000002804243 -2941.50626034082 -0.000008528647 -2941.50626078693 -0.000000446110 -2941.50626082866 -0.000000041728 -2941.50626082914 -0.000000000484 -2941.50626082932 -0.000000000174 -2941.50626082943 -0.000000000112 -2941.50626083 20 2.931140925039e+03 -1.350021519887e+04 4.346556884482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399412 IEndB= 399412 NGot= 402653184 MDV= 402396083 LenX= 402396083 LenY= 402270326 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652376 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= 650000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 1.73D+03 2.43D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 5.07D+02 2.49D+00. 135 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 2.69D+00 1.63D-01. 135 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 5.95D-03 6.11D-03. 121 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 1.15D-06 6.30D-05. 21 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 1.01D-10 7.66D-07. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 1.21D-14 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 685 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 539.968 23.079 219.013 -6.340 50.090 197.686 1065.273 39.181 371.854 -5.887 152.643 413.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10768.100S Sat Mar 3 05:02:53 2018 -100.72344 -100.72185 -100.71856 -100.71791 -18.76560 -18.74905 -14.09243 -14.07557 -14.07218 -14.05909 -10.03285 -10.01550 -9.99523 -9.99491 -9.98923 -9.98881 -9.97479 -9.96111 -9.95560 -9.94806 -9.94720 -9.94543 -9.94044 -9.93850 -9.93794 -9.93475 -9.92980 -9.92379 -9.91832 -9.20233 -9.20075 -9.19746 -9.19675 -7.02844 -7.02695 -7.02355 -7.02289 -7.01439 -7.01359 -7.01266 -7.01206 -7.00951 -7.00876 -7.00872 -7.00810 -0.99327 -0.97655 -0.94732 -0.93272 -0.84989 -0.84341 -0.81704 -0.80384 -0.79398 -0.78855 -0.78092 -0.77253 -0.74443 -0.71326 -0.70527 -0.69566 -0.68781 -0.67172 -0.62852 -0.61068 -0.58946 -0.58208 -0.57945 -0.56994 -0.55509 -0.55263 -0.53363 -0.50753 -0.49683 -0.48345 -0.47423 -0.46689 -0.45673 -0.44672 -0.44132 -0.43885 -0.43233 -0.42987 -0.41396 -0.41025 -0.40906 -0.40621 -0.40348 -0.39969 -0.39463 -0.38719 -0.38132 -0.38035 -0.36209 -0.36129 -0.35478 -0.35337 -0.34891 -0.34136 -0.33887 -0.33014 -0.32266 -0.31762 -0.31363 -0.31064 -0.30751 -0.29862 -0.29490 -0.29048 -0.27582 -0.27158 -0.26647 -0.26575 -0.25679 -0.25184 -0.24704 -0.24066 -0.23096 -0.22162 -0.21370 -0.21027 -0.11516 -0.10413 -0.07290 -0.06570 -0.05575 -0.05243 -0.05140 -0.03796 -0.02483 -0.01291 0.00361 0.00755 0.01998 0.04522 0.06045 0.06903 0.07658 0.07847 0.08463 0.09496 0.09837 0.10459 0.10567 0.10963 0.11752 0.12121 0.12622 0.13066 0.13478 0.13973 0.14690 0.15241 0.15827 0.16377 0.17700 0.18100 0.18328 0.18837 0.19169 0.19852 0.20119 0.20866 0.21313 0.21752 0.21847 0.22882 0.23361 0.25676 0.26370 0.26836 0.27356 0.27760 0.28055 0.28533 0.28954 0.29401 0.30236 0.30687 0.30857 0.31341 0.31956 0.32218 0.32607 0.33045 0.33653 0.33878 0.33999 0.34116 0.35069 0.35093 0.35421 0.35892 0.36432 0.36489 0.36787 0.37188 0.37551 0.37679 0.38001 0.38228 0.38899 0.39579 0.39744 0.40266 0.40587 0.41079 0.41988 0.42182 0.42512 0.43456 0.43885 0.46034 0.46586 0.47431 0.47847 0.48797 0.48952 0.49121 0.49729 0.50437 0.50932 0.51914 0.52304 0.52964 0.53805 0.54751 0.55345 0.56468 0.56943 0.58635 0.59246 0.59596 0.61082 0.62119 0.62406 0.62959 0.63237 0.64299 0.64570 0.65624 0.66190 0.66491 0.67370 0.67705 0.69214 0.70422 0.70717 0.72348 0.72493 0.73378 0.73577 0.74352 0.75943 0.76649 0.78042 0.78870 0.80614 0.82424 0.83779 0.83969 0.84846 0.85744 0.86629 0.88461 0.88996 0.89858 0.90878 0.91671 0.92517 0.92966 0.93325 0.93856 0.95835 0.96810 0.97850 0.98698 0.99133 1.02125 1.03341 1.03719 1.06065 1.06510 1.07303 1.07638 1.08747 1.11012 1.11854 1.14555 1.15670 1.16140 1.17451 1.18968 1.19677 1.21858 1.22275 1.24900 1.25145 1.30943 1.33930 1.36657 1.41280 1.42663 1.43467 1.43989 1.52849 1.54308 1.69663 1.73310 5.83960 5.84062 5.84825 5.85291 5.87482 5.88108 5.88634 5.89386 5.90518 5.91149 5.94128 5.95360 8.73488 8.74158 8.89556 8.90112 22.23107 22.25358 22.37174 22.46174 22.47060 22.48095 22.53883 22.54597 22.56610 22.57240 22.58752 22.60909 22.62674 22.63860 22.64928 22.67420 22.68390 22.74786 22.76267 31.40687 31.42639 31.50792 31.51837 41.54348 41.56090 217.63038 217.63735 217.80844 217.81462 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 43 44 45 Cl Cl Cl Cl O O N N N N 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 -0.002170 -0.005001 0.008753 0.000018 -0.235734 -0.215515 -0.395018 -0.384402 0.031458 0.043319 -0.374398 -0.565129 -0.535809 0.276137 0.223041 0.506468 0.491054 -0.374855 -0.387667 -0.367995 -0.364903 -0.398667 -0.388776 -0.064719 -0.073901 -0.190840 -0.192296 -0.099324 -0.102737 0.235996 0.229714 0.253843 0.245817 0.241008 0.239065 0.295835 0.324661 0.219534 0.226396 0.257435 0.263363 0.290649 0.291306 0.263332 0.261656 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 24 25 26 27 28 29 Cl Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C C C C -0.002170 -0.005001 0.008753 0.000018 -0.235734 -0.215515 -0.099183 -0.059740 0.031458 0.043319 0.091312 -0.065470 -0.055736 0.276137 0.223041 0.506468 0.491054 -0.155321 -0.161271 -0.110560 -0.101540 -0.108018 -0.097469 -0.064719 -0.073901 0.072492 0.069359 -0.099324 -0.102737 0.00000 -1.24753594e+00 -1.08153878e+00 6.91119620e-01 5.39968400e+02 2.30785770e+01 2.19012706e+02 -6.34010019e+00 5.00899164e+01 1.97686306e+02 -3.2696 -0.6050 0.0015 0.0016 0.0022 3.5085 9.5526 14.3417 20.1065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5401 14.3209 20.0924 23.3527 29.8721 44.6159 49.4162 54.0683 62.9153 90.3414 111.4633 124.8346 126.8744 150.0427 152.4862 167.7013 173.5855 179.1567 188.0083 207.0879 211.6556 223.9904 228.1640 239.5856 262.7939 280.1477 308.6115 313.6579 358.0298 365.4350 379.0955 395.0364 397.1198 419.2292 439.3158 441.5193 444.4644 446.7642 451.9148 529.9357 546.5259 567.5353 576.7073 583.9490 612.2674 645.5086 649.6856 652.7190 658.8628 681.0072 707.0281 708.2029 716.8929 718.8497 747.4212 789.8963 839.2565 839.5595 851.0417 863.2772 876.5084 878.4550 881.0000 944.1077 946.0497 950.4879 952.3297 979.5728 982.8901 983.3876 1000.9203 1001.8682 1018.4210 1051.3362 1078.3057 1115.1369 1118.6750 1119.8753 1136.9296 1142.2355 1143.7228 1155.7907 1190.5412 1224.4651 1227.1280 1234.2336 1259.0149 1269.0542 1271.7086 1317.0060 1326.0438 1330.9367 1352.1868 1355.5213 1374.5375 1375.7605 1386.4779 1387.0963 1442.6755 1456.9795 1461.4288 1462.0407 1470.9736 1498.9083 1510.1520 1549.6563 1551.3773 1585.1117 1587.2785 1595.2665 1595.5630 1629.7469 1645.9626 2978.6101 2981.1175 2989.7519 3014.4041 3023.0653 3033.4687 3074.0145 3090.8712 3148.3564 3151.1489 3158.6223 3159.2928 3177.1837 3177.7792 3361.2145 3379.5429 12.8018 10.9677 11.0139 12.0186 10.6758 8.8463 7.0979 7.9506 8.9317 6.3878 6.2206 5.1198 5.6557 4.7117 5.5972 9.6619 13.4956 8.4235 7.0624 3.6712 6.0050 3.9415 4.3960 5.4313 4.2793 3.9429 8.6760 8.5353 4.5801 4.9085 4.9387 9.0494 9.2035 3.7095 3.1272 3.1933 5.8532 6.3847 5.2491 5.4756 4.3094 4.7273 4.6229 4.4745 5.3160 1.6528 2.3556 6.0159 3.7466 1.2275 3.3914 3.3341 5.6140 6.8309 4.3233 1.9974 1.3424 1.3360 4.3941 5.0119 1.4643 1.4649 3.4469 1.6009 2.6994 3.4946 1.5939 3.0200 1.3766 1.4053 5.2096 5.1266 2.8193 3.0256 3.4757 3.5684 2.3697 2.3207 2.0015 1.3119 1.3242 2.0017 1.4601 1.6223 1.6035 1.5489 1.2857 1.7116 1.7848 1.3406 1.9019 2.0221 1.3810 1.4469 2.8056 2.5862 4.4619 4.6137 1.0979 1.1090 2.5034 2.3877 1.1920 1.9085 1.7476 8.1639 8.4177 5.1974 5.7235 6.5665 6.6903 6.3611 6.1589 1.0598 1.0874 1.0875 1.0618 1.0623 1.0966 1.1027 1.1045 1.0922 1.0921 1.0886 1.0886 1.0976 1.0976 1.0768 1.0758 0.0007 0.0013 0.0026 0.0039 0.0056 0.0104 0.0102 0.0137 0.0208 0.0307 0.0455 0.0470 0.0536 0.0625 0.0767 0.1601 0.2396 0.1593 0.1471 0.0928 0.1585 0.1165 0.1348 0.1837 0.1741 0.1823 0.4868 0.4947 0.3459 0.3862 0.4182 0.8320 0.8552 0.3841 0.3556 0.3668 0.6813 0.7508 0.6316 0.9060 0.7584 0.8971 0.9059 0.8990 1.1741 0.4058 0.5858 1.5101 0.9583 0.3354 0.9988 0.9853 1.6999 2.0797 1.4230 0.7343 0.5571 0.5548 1.8751 2.2006 0.6628 0.6660 1.5763 0.8408 1.4235 1.8601 0.8517 1.7074 0.7836 0.8007 3.0751 3.0318 1.7228 1.9704 2.3811 2.6144 1.7472 1.7148 1.5243 1.0085 1.0205 1.5754 1.2193 1.4331 1.4227 1.3901 1.2008 1.6241 1.7006 1.3700 1.9704 2.1105 1.4878 1.5664 3.1232 2.8840 5.0536 5.2302 1.3463 1.3870 3.1501 3.0071 1.5196 2.5263 2.3481 11.5509 11.9365 7.6941 8.4960 9.8458 10.0351 9.9545 9.8309 5.5401 5.6939 5.7272 5.6846 5.7199 5.9452 6.1394 6.2167 6.3784 6.3895 6.3989 6.4015 6.5281 6.5302 7.1676 7.2391 0.1589 0.7454 0.0860 0.5119 0.3175 6.4951 0.5788 2.0485 7.4481 18.0612 0.3114 11.5597 2.0715 1.4882 0.1242 1.6108 1.4611 3.3403 3.4333 2.1601 5.6979 24.7804 2.6426 19.5792 8.7799 7.0864 1.4666 1.8551 1.6370 2.6993 4.1659 3.0145 1.6419 12.4157 6.4166 7.4936 0.4499 1.5110 5.0315 2.6308 4.2991 11.6404 3.9501 12.3852 28.9606 59.5890 36.0138 20.9352 17.2991 121.3550 15.5899 5.5787 14.0738 12.4495 7.9156 20.6878 12.0079 41.1935 5.8126 39.9172 15.1745 4.6018 19.6631 63.2048 18.2628 4.5523 41.8416 11.4044 6.4825 1.8744 32.9702 33.3139 2.1356 10.3654 1.7605 2.9299 9.3495 172.9799 431.5858 1.0409 0.8718 99.2166 13.1660 16.8678 72.8869 210.6959 4.4574 21.2678 48.4778 23.7987 19.9009 11.1621 4.6909 25.2865 1.4950 1.3706 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