Gaussian 09 GINC-KIMIK2027 CBGUSER 000241404 EM64L-G09RevD.01 16-Jan-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 365.1756999999998 0 1 AuxInfo=1/0/N:16,12,10,21,23,9,22,18,14,19,24,20,13,11,15,17,2,1,8,5,6,7,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:41ClClSNN2N2N2NCCC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4s6;s10;s5s11;s4s5;s3s7s13;s12;s6s7s8;s3;s18;s1s19;s19;s20;s21;s2s22s23;s9;s9;s10;s10;s12;s12;s14;s16;s16;s16;s18;s18;s21;s8;s8;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6379.inp" -scrdir="/scratch/" chk=000241404.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241404 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 35 35 32 14 14 14 14 14 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 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 14 16 16 16 18 18 18 19 19 20 21 21 22 22 23 23 20 24 15 18 9 11 14 13 14 11 17 15 17 17 38 39 10 25 26 12 27 28 13 16 29 30 15 31 32 33 34 19 35 36 20 21 22 23 37 24 40 24 41 1.7225 1.7226 1.7443 1.8257 1.4745 1.3937 1.4374 1.4038 1.3354 1.3693 1.3784 1.3446 1.4073 1.3875 1.0098 1.0094 1.5365 1.1135 1.1183 1.5339 1.1073 1.1096 1.4521 1.5263 1.108 1.1086 1.4097 1.0808 1.0963 1.0966 1.0963 1.4874 1.1118 1.1092 1.405 1.4092 1.3987 1.3947 1.0931 1.3946 1.0918 1.3985 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 11 13 11 15 17 17 38 4 4 4 10 10 25 9 9 9 12 12 27 4 4 6 10 10 10 16 16 29 5 5 11 4 4 5 3 3 7 12 12 12 32 32 33 6 6 7 3 3 3 19 19 35 18 18 20 1 1 19 19 19 23 20 20 24 21 21 24 2 2 22 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 11 14 14 14 17 17 38 39 39 10 25 26 25 26 26 12 27 28 27 28 28 6 13 13 16 29 30 29 30 30 11 15 15 5 31 31 7 13 13 32 33 34 33 34 34 7 8 8 19 35 36 35 36 36 20 21 21 19 22 22 23 37 37 24 40 40 24 41 41 22 23 23 103.7238 126.6617 126.9872 106.1841 105.9432 113.1122 118.1341 118.487 118.5343 116.9138 111.0338 108.7287 108.503 111.0051 110.328 107.1219 110.8258 110.4685 109.7894 110.155 110.0169 105.4524 129.6377 105.6887 124.6697 111.4047 110.1291 109.9403 109.6416 109.5996 105.9795 109.7952 133.7678 116.4366 112.3767 121.3265 126.2924 119.5684 119.285 121.1455 111.1582 111.696 111.7937 107.2926 107.342 107.3112 126.4609 117.4712 116.0278 104.4231 110.3833 110.2513 112.3467 114.6749 104.855 122.658 119.3678 117.9742 120.5854 117.3531 122.0607 121.1728 119.4043 119.422 118.0235 120.902 121.0743 118.8996 120.6011 120.4991 118.9901 119.1408 121.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 11 11 11 14 14 14 9 9 14 14 9 9 11 11 14 14 13 13 17 17 11 11 17 17 15 15 38 38 39 39 4 4 4 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 4 4 6 6 10 10 10 29 29 29 30 30 30 5 5 11 11 3 3 35 35 36 36 18 18 21 21 18 18 20 20 1 1 19 19 19 19 37 37 20 20 40 40 21 21 41 41 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 18 18 18 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 14 14 11 11 17 17 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 13 19 35 36 10 25 26 10 25 26 6 13 6 13 5 31 5 31 11 15 4 31 4 13 7 8 3 13 6 8 6 7 6 7 12 27 28 12 27 28 12 27 28 16 29 30 16 29 30 16 29 30 5 15 5 15 32 33 34 32 33 34 32 33 34 3 7 3 7 20 21 20 21 20 21 1 22 1 22 23 37 23 37 24 40 24 40 24 41 24 41 2 23 2 23 2 22 2 22 1.3568 -179.007 171.7235 50.7683 -64.6109 97.4295 -140.1664 -23.9813 -77.2148 45.1893 161.3743 4.1437 -176.5673 179.6912 -1.0198 176.6702 -4.0429 1.1417 -179.5714 0.0472 -179.7022 -0.7246 -179.9688 178.0176 -1.1501 2.4375 -175.157 -179.8333 0.5375 -2.2271 175.3978 -14.6247 167.5282 -166.4209 15.732 178.529 56.1533 -59.7303 57.4548 -64.9209 179.1954 -61.1362 176.4881 60.6044 -179.8887 -58.0048 58.4104 -57.3306 64.5533 -179.0315 58.5042 -179.6119 -63.1967 0.6412 -179.5609 179.9755 -0.2266 -179.8 -59.9964 60.2676 58.0341 177.8378 -61.8982 -57.9017 61.902 -177.8341 0.6615 -179.7082 -179.0751 0.5551 105.5776 -74.4115 -134.7817 45.2292 -15.1843 164.8266 0.3195 179.9855 -179.6913 -0.0252 179.9337 0.2727 -0.0559 -179.717 179.7622 -0.3843 0.0859 179.9394 0.0727 -179.7757 179.7337 -0.1147 -179.9991 -0.0686 0.1477 -179.9218 179.9215 -0.0089 -0.2299 179.8396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89805 LenC2= 13306 LenP2D= 39796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.04D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00270 0.00301 0.00352 0.00435 0.00671 0.01060 0.01137 0.01563 0.01657 0.01672 0.01734 0.01808 0.01853 0.01890 0.02008 0.02061 0.02098 0.02111 0.02120 0.02132 0.02138 0.02148 0.02258 0.02651 0.03543 0.03587 0.04002 0.04158 0.04545 0.04793 0.04845 0.05179 0.05361 0.05513 0.05562 0.06665 0.07327 0.08173 0.08300 0.09575 0.11832 0.12089 0.12179 0.12868 0.13838 0.15149 0.15940 0.15989 0.15997 0.16001 0.16006 0.16035 0.16059 0.16115 0.17347 0.20227 0.21801 0.21963 0.22298 0.22455 0.23540 0.24307 0.24545 0.24773 0.24910 0.24976 0.24994 0.25035 0.25101 0.25315 0.25548 0.26064 0.26588 0.27895 0.28958 0.29231 0.29946 0.30357 0.31808 0.32254 0.32567 0.32648 0.32742 0.32764 0.32821 0.32913 0.33212 0.33992 0.34071 0.34122 0.34157 0.34477 0.34694 0.34740 0.35056 0.35437 0.36048 0.38701 0.41335 0.41732 0.42255 0.42796 0.43122 0.44532 0.44957 0.45943 0.46044 0.46072 0.46407 0.46626 0.48010 0.48949 0.49536 0.51009 0.54962 0.56183 RFO step: Lambda=-4.16643250D-08. 1 2 0.00115936 0.00000050 0.00000036 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.45511 3.44249 3.43685 3.61905 2.78531 2.63385 2.66460 2.66136 2.53685 2.56623 2.59131 2.56333 2.61735 2.60462 1.91977 1.91903 2.92067 2.08992 2.08829 2.92023 2.09393 2.09163 2.70752 2.91743 2.09661 2.09555 2.67912 2.05677 2.08835 2.08990 2.09008 2.84653 2.08171 2.07722 2.67731 2.68802 2.66345 2.66318 2.07003 2.65857 2.06434 2.66221 2.06597 1.75151 2.19634 2.23305 1.85246 1.81601 1.95624 2.07890 2.07846 2.08455 2.11875 1.96953 1.88555 1.87598 1.92807 1.91757 1.88445 1.95224 1.91002 1.90008 1.91569 1.91606 1.86776 2.22979 1.84131 2.21208 1.96215 1.91177 1.90754 1.91067 1.91129 1.85749 1.93229 2.33229 2.01860 1.98266 2.12206 2.17842 2.11266 2.08086 2.08961 1.94354 1.93668 1.93811 1.88200 1.88174 1.87914 2.21088 2.04780 2.02450 1.96936 1.82332 1.81559 1.94433 1.96700 1.93546 2.15414 2.09220 2.03685 2.09531 2.04058 2.14730 2.13078 2.05497 2.09731 2.05517 2.11138 2.11664 2.06833 2.11115 2.10371 2.07171 2.08352 2.12795 0.01712 -3.13467 1.70604 -0.40875 -2.43971 1.47260 -2.67379 -0.64431 -1.60567 0.53112 2.56059 0.04760 -3.09804 3.13722 -0.00841 3.09596 -0.05457 0.00779 3.14044 -0.00222 3.13663 -0.00342 -3.13574 3.13106 -0.00568 -0.00201 -3.13884 3.12115 -0.01020 0.01004 -3.13626 -0.01235 3.13349 -3.09742 0.04842 -3.13674 1.01962 -1.01626 1.03366 -1.09317 -3.12905 -1.04358 3.11278 1.07690 -3.13775 -1.00944 1.01932 -1.01419 1.11412 -3.14030 1.03419 -3.12068 -1.09192 0.00685 -3.13254 -3.13872 0.00507 -3.13572 -1.03913 1.05024 1.01853 3.11512 -1.07870 -1.01174 1.08485 -3.10897 0.01633 -3.13532 -3.12811 0.00342 1.68458 -1.46061 -2.55407 0.58392 -0.36557 2.77243 -0.00950 3.13556 3.13558 -0.00254 -3.13743 0.02135 0.00080 -3.12360 -3.13668 0.00372 0.00155 -3.14125 0.00183 -3.13830 3.12583 -0.01430 3.14101 0.00129 0.00062 -3.13910 3.14056 -0.00292 -0.00250 3.13721 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00022 -0.00019 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 0.00026 -0.00020 0.00015 -0.00031 -0.00059 -0.00078 -0.00061 -0.00079 -0.00037 -0.00055 -0.00003 -0.00022 0.00015 -0.00004 0.00015 0.00017 -0.00002 0.00000 -0.00013 0.00003 0.00006 0.00022 0.00006 0.00001 0.00004 0.00000 0.00012 -0.00001 -0.00004 -0.00017 -0.00018 -0.00005 -0.00013 0.00000 -0.00004 -0.00001 0.00016 0.00028 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00006 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00004 0.00001 0.00004 0.00000 0.00000 0.00004 0.00005 0.00007 -0.00017 -0.00003 0.00004 0.00004 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00006 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-0.00004 -0.00017 0.00005 -0.00008 0.00010 0.00016 0.00001 0.00008 -0.00005 0.00008 0.00007 0.00020 0.00005 0.00005 -0.00002 -0.00002 0.00008 0.00000 -0.00005 -0.00013 -0.00014 -0.00006 -0.00013 -0.00005 3.45507 3.44248 3.43701 3.61933 2.78530 2.63387 2.66458 2.66136 2.53687 2.56621 2.59133 2.56329 2.61734 2.60459 1.91975 1.91901 2.92068 2.08992 2.08829 2.92022 2.09395 2.09164 2.70753 2.91744 2.09661 2.09554 2.67913 2.05677 2.08834 2.08989 2.09009 2.84647 2.08167 2.07723 2.67732 2.68800 2.66344 2.66320 2.07002 2.65859 2.06433 2.66219 2.06597 1.75152 2.19634 2.23301 1.85250 1.81605 1.95625 2.07894 2.07846 2.08455 2.11879 1.96958 1.88562 1.87580 1.92804 1.91761 1.88448 1.95226 1.91000 1.90010 1.91566 1.91608 1.86774 2.22978 1.84129 2.21211 1.96210 1.91174 1.90757 1.91069 1.91130 1.85749 1.93228 2.33235 2.01855 1.98262 2.12210 2.17843 2.11266 2.08085 2.08963 1.94355 1.93667 1.93807 1.88201 1.88175 1.87915 2.21084 2.04780 2.02454 1.96936 1.82327 1.81538 1.94435 1.96708 1.93560 2.15412 2.09224 2.03683 2.09527 2.04061 2.14731 2.13079 2.05495 2.09732 2.05517 2.11138 2.11663 2.06834 2.11115 2.10370 2.07174 2.08351 2.12793 0.01724 -3.13509 1.70596 -0.40883 -2.43983 1.47406 -2.67229 -0.64283 -1.60410 0.53275 2.56221 0.04762 -3.09805 3.13714 -0.00853 3.09592 -0.05467 0.00785 3.14045 -0.00231 3.13652 -0.00340 -3.13566 3.13108 -0.00562 -0.00208 -3.13935 3.12089 -0.00991 0.00993 -3.13593 -0.01167 3.13378 -3.09761 0.04784 -3.13708 1.01932 -1.01655 1.03321 -1.09358 -3.12945 -1.04408 3.11232 1.07645 -3.13810 -1.00981 1.01896 -1.01456 1.11373 -3.14069 1.03380 -3.12110 -1.09233 0.00699 -3.13239 -3.13862 0.00519 -3.13597 -1.03936 1.04999 1.01833 3.11494 -1.07889 -1.01197 1.08464 -3.10919 0.01659 -3.13560 -3.12787 0.00313 1.68369 -1.46159 -2.55501 0.58290 -0.36625 2.77166 -0.00955 3.13539 3.13563 -0.00262 -3.13733 0.02151 0.00081 -3.12352 -3.13672 0.00380 0.00162 -3.14105 0.00188 -3.13825 3.12581 -0.01432 3.14108 0.00128 0.00057 -3.13923 3.14042 -0.00298 -0.00263 3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.003861 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095934e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 14 16 16 16 18 18 18 19 19 20 21 21 22 22 23 23 20 24 15 18 9 11 14 13 14 11 17 15 17 17 38 39 10 25 26 12 27 28 13 16 29 30 15 31 32 33 34 19 35 36 20 21 22 23 37 24 40 24 41 1.8284 1.8217 1.8187 1.9151 1.4739 1.3938 1.41 1.4083 1.3424 1.358 1.3713 1.3565 1.385 1.3783 1.0159 1.0155 1.5456 1.1059 1.1051 1.5453 1.1081 1.1068 1.4328 1.5438 1.1095 1.1089 1.4177 1.0884 1.1051 1.1059 1.106 1.5063 1.1016 1.0992 1.4168 1.4224 1.4094 1.4093 1.0954 1.4069 1.0924 1.4088 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 9 11 13 11 15 17 17 38 4 4 4 10 10 25 9 9 9 12 12 27 4 4 6 10 10 10 16 16 29 5 5 11 4 4 5 3 3 7 12 12 12 32 32 33 6 6 7 3 3 3 19 19 35 18 18 20 1 1 19 19 19 23 20 20 24 21 21 24 2 2 22 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 11 14 14 14 17 17 38 39 39 10 25 26 25 26 26 12 27 28 27 28 28 6 13 13 16 29 30 29 30 30 11 15 15 5 31 31 7 13 13 32 33 34 33 34 34 7 8 8 19 35 36 35 36 36 20 21 21 19 22 22 23 37 37 24 40 40 24 41 41 22 23 23 100.3539 125.8409 127.9446 106.1382 104.0498 112.0844 119.1124 119.087 119.436 121.3955 112.8455 108.0343 107.4857 110.47 109.8685 107.9709 111.8552 109.436 108.8667 109.7608 109.7821 107.0145 127.7577 105.4991 126.7428 112.4227 109.5363 109.2937 109.4733 109.5087 106.4261 110.7123 133.6305 115.657 113.5982 121.5853 124.8143 121.0468 119.2246 119.726 111.3565 110.9636 111.0452 107.8305 107.816 107.6669 126.6741 117.3301 115.9953 112.8359 104.4683 104.0257 111.4018 112.701 110.8935 123.423 119.874 116.7027 120.0524 116.9164 123.031 122.0845 117.7411 120.1671 117.7524 120.9732 121.2743 118.5063 120.96 120.5336 118.7 119.3772 121.9227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 11 11 11 14 14 14 9 9 14 14 9 9 11 11 14 14 13 13 17 17 11 11 17 17 15 15 38 38 39 39 4 4 4 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 4 4 6 6 10 10 10 29 29 29 30 30 30 5 5 11 11 3 3 35 35 36 36 18 18 21 21 18 18 20 20 1 1 19 19 19 19 37 37 20 20 40 40 21 21 41 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 18 18 18 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 14 14 11 11 17 17 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 13 19 35 36 10 25 26 10 25 26 6 13 6 13 5 31 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179.0966 -0.8194 179.9665 0.0737 0.0354 -179.8574 179.9406 -0.1673 -0.143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.1756999999998 AuxInfo=1/0/N:16,12,10,21,23,9,22,18,14,19,24,20,13,11,15,17,2,1,8,5,6,7,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:41ClClSNN2N2N2NCCC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4s6;s10;s5s11;s4s5;s3s7s13;s12;s6s7s8;s3;s18;s1s19;s19;s20;s21;s2s22s23;s9;s9;s10;s10;s12;s12;s14;s16;s16;s16;s18;s18;s21;s8;s8;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352452 0.000000 4.104541 6.693275 0.000000 8.570824 11.566705 4.986889 0.000000 7.036095 9.519428 3.273564 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4.734681 5.709301 9.064159 10.102217 6.786692 11.333976 6.176143 8.030628 5.084183 12.455431 5.572843 3.845133 2.477711 2.808569 1.409297 2.461694 0.000000 4.078283 1.821686 5.385273 9.002907 7.892896 7.852594 5.861741 7.040097 10.210259 11.264280 7.909950 12.545887 7.132569 8.935825 6.026620 13.669108 6.834424 4.343345 2.837393 2.410897 2.421955 1.406857 1.408783 0.000000 11.092857 12.003225 7.062161 2.098769 4.028180 4.074493 6.076777 6.369700 1.105937 2.192569 3.381276 2.810304 4.307292 2.743381 5.636019 4.247508 5.391430 8.496075 9.111176 10.270044 8.774495 11.039078 9.632388 10.723047 0.000000 10.719421 11.252353 6.774309 2.091037 4.352422 2.807141 5.137578 4.895419 1.105075 2.184230 2.712654 2.805218 4.030039 3.384046 5.091551 4.242408 4.157585 7.880325 8.436818 9.707918 7.921243 10.438354 8.764459 9.985883 1.788416 0.000000 11.242150 13.101752 7.124840 2.762789 4.342274 4.335819 6.174286 6.462322 2.180881 1.108058 3.733003 2.184866 4.551751 3.281193 5.765181 2.801042 5.531826 8.503581 9.477665 10.693167 9.402419 11.703931 10.511884 11.595150 2.542589 3.096187 0.000000 10.875069 12.410581 6.841342 2.751898 4.641543 3.177868 5.256748 5.021996 2.172600 1.106843 3.139991 2.184235 4.290033 3.827391 5.236252 2.809942 4.343068 7.892176 8.831505 10.153674 8.609671 11.136016 9.718345 10.912303 3.096109 2.517759 1.780630 0.000000 13.239145 14.299088 9.130857 4.163579 6.204001 5.552434 7.830813 7.601419 2.786146 2.183032 5.250292 1.109479 6.362939 4.934725 7.604618 2.180918 6.905372 10.445579 11.214860 12.461299 10.876214 13.307722 11.804684 12.979370 2.579144 3.131424 2.543151 3.099038 0.000000 12.928257 13.676027 8.910419 4.159513 6.417041 4.707827 7.130721 6.424884 2.786644 2.179475 4.849092 1.108915 6.179066 5.314658 7.212110 2.180956 5.997838 9.953374 10.676120 12.003328 10.202837 12.814707 11.110022 12.378741 3.135315 2.574745 3.097279 2.530395 1.776640 0.000000 9.411695 11.207804 5.479476 2.186430 2.157570 4.563922 5.583439 6.810625 2.896544 3.672634 3.277186 4.872214 3.228455 1.088396 4.613187 5.954084 5.511536 7.239913 7.962960 8.928659 7.997905 9.814030 8.955376 9.802844 2.652956 3.822291 3.284644 4.277389 4.741614 5.477220 0.000000 14.681008 15.976388 10.611301 6.015093 8.029485 6.768461 9.031463 8.389953 4.756210 3.531316 6.796440 2.201665 7.974377 6.904165 9.032165 1.105108 7.982586 11.714705 12.629933 13.953881 12.319572 14.890884 13.339498 14.579898 4.934719 4.928738 3.819133 3.822745 2.527530 2.525342 6.849234 0.000000 13.348649 14.911462 9.363478 5.247342 7.138218 5.608216 7.701994 7.047458 4.265508 2.829647 5.753761 2.197322 6.893754 6.207211 7.794950 1.105928 6.685513 10.329067 11.329005 12.672935 11.091668 13.676565 12.194991 13.429958 4.811588 4.462663 3.156739 2.620283 3.107026 2.546779 6.383101 1.786841 0.000000 13.656295 15.491252 9.579322 5.254270 6.950790 6.340802 8.361696 8.142829 4.267890 2.835938 6.101301 2.198428 7.064248 5.887567 8.165747 1.106022 7.518048 10.811203 11.844954 13.114131 11.721050 14.146046 12.837824 13.992080 4.469362 4.808984 2.617012 3.179387 2.545496 3.107596 5.764753 1.786753 1.785719 0.000000 4.162854 6.629400 2.436263 6.151391 5.165475 4.750236 2.308234 3.994348 7.405736 7.921547 4.862293 9.328215 4.084945 6.230864 2.678194 10.086243 3.568209 1.101592 2.166454 3.420233 2.703715 4.606079 4.086786 4.839864 8.218698 7.420186 8.103491 7.298371 9.998295 9.356520 7.251140 11.098624 9.649406 10.280541 0.000000 2.689473 6.682493 2.428239 7.188341 5.686745 6.245469 3.863125 5.783811 8.563429 9.072762 6.060354 10.558704 4.968250 6.933122 3.680233 11.283497 5.211760 1.099215 2.180659 2.745154 3.441977 4.141755 4.636746 4.888078 9.270614 8.742260 9.070458 8.535321 11.154723 10.721637 7.833212 12.340728 10.900625 11.333907 1.812584 0.000000 4.979282 4.972966 3.533843 6.154475 5.550032 4.576616 2.611136 3.658887 7.271701 8.155875 4.884432 9.410059 4.407032 6.425570 3.237248 10.438116 3.448053 2.703764 2.161903 3.405174 1.095411 3.920893 2.176601 3.420840 7.978620 6.997659 8.579440 7.674377 9.976838 9.214563 7.445438 11.344714 10.113994 10.820247 2.482452 3.741358 0.000000 9.006411 9.203455 6.040955 4.958534 6.033089 2.523498 3.270305 1.015899 5.250831 5.571364 3.859583 6.368845 4.713272 6.091022 4.423271 7.122038 2.071998 5.926703 6.369131 7.766493 5.645095 8.460279 6.523279 7.888585 6.257926 4.631480 6.367121 4.785050 7.222664 5.879863 7.085309 7.848351 6.564009 7.798216 5.004852 6.791544 4.557903 0.000000 7.520841 7.955457 5.115771 5.667307 6.077515 3.271640 2.510970 1.015506 6.341781 6.743633 4.336637 7.769301 4.669569 6.510575 3.863645 8.506741 2.075266 4.537127 4.926228 6.294352 4.286769 7.017784 5.250849 6.544321 7.329231 5.894836 7.363156 5.944158 8.599529 7.423078 7.583936 9.331201 7.929076 9.048588 3.550051 5.358509 3.275093 1.771486 0.000000 2.883980 2.925189 5.787694 10.164307 8.645635 9.275791 7.070762 8.615981 11.501652 12.484493 9.130975 13.873446 8.098243 9.844568 6.967915 14.930134 8.257831 4.756163 3.470181 2.182799 3.918035 1.092403 3.453501 2.183635 11.977433 11.449334 12.648866 12.146579 14.285406 13.846064 10.632877 15.906745 14.698152 15.119062 5.554269 4.842946 5.013257 9.550141 8.090790 0.000000 5.729417 2.929904 5.588258 8.040470 7.474899 6.604164 5.048201 5.631431 9.046364 10.136751 6.922520 11.267016 6.513895 8.280644 5.537807 12.434729 5.644012 4.717977 3.468300 3.901817 2.183249 3.448961 1.093266 2.178268 9.600563 8.623684 10.647080 9.769528 11.726421 10.943679 9.202991 13.259426 12.185616 12.899935 4.791877 5.588838 2.522239 6.323559 5.217389 4.353410 0.000000 0.3969436 0.0676594 0.0633474 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= 257 257 257 258 259 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89805 LenC2= 13673 LenP2D= 40977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.31D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 264 264 265 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2209.97887271788 -2210.03556539470 -0.056692676822 -2210.33746071384 -0.301895319138 -2210.30398625435 0.033474459489 -2210.40527284038 -0.101286586031 -2210.41241689560 -0.007144055218 -2210.41295559706 -0.000538701463 -2210.41306981725 -0.000114220189 -2210.41308051440 -0.000010697148 -2210.41315075188 -0.000070237477 -2210.41315606590 -0.000005314028 -2210.41315353278 0.000002533128 -2210.41315673733 -0.000003204557 -2210.41315681561 -0.000000078278 -2210.41315681788 -0.000000002266 -2210.41315681803 -0.000000000149 -2210.41315681808 -0.000000000054 -2210.41315681813 -0.000000000051 -2210.41315682 18 2.203217155743e+03 -9.779914892217e+03 3.080572326030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. -1.83205746e+00 -1.00851300e+00 -2.90263818e-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 17 17 16 7 7 7 7 7 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 -0.014587256 -0.016355054 0.041852964 0.041652881 0.019716628 -0.001883334 0.005707499 0.034969901 0.002226051 0.006549430 0.005632187 -0.001061254 0.007282042 0.005500809 0.001287263 0.000927354 0.002648683 -0.001193741 -0.017996257 -0.022686938 -0.003562739 -0.000247594 0.008397820 0.006907790 0.002366296 -0.003148920 -0.004384544 -0.000275670 -0.002044912 0.000711751 0.017710682 -0.002872485 0.001429040 -0.001184731 -0.000926581 -0.001639178 -0.026556940 -0.000031142 -0.003468055 -0.004430897 -0.023323666 -0.001738391 -0.013684635 -0.003909322 -0.000308154 -0.005990344 -0.000423915 0.002454877 0.005283273 0.009325369 -0.001864933 -0.001639783 -0.031785054 -0.000391847 0.005384739 -0.006057870 -0.001450400 0.010045933 0.010654247 -0.025871259 -0.002596873 -0.000964712 -0.004126143 0.002971151 0.000761620 0.003539165 0.000701883 0.002537750 -0.008929644 -0.022204687 -0.010355867 0.000864853 0.001600169 -0.001858020 0.003521287 0.003816571 0.007060538 0.003456234 -0.000441410 0.001605124 -0.001900301 -0.000401873 -0.000587386 -0.002461961 0.000510892 0.001073131 -0.000588750 0.000885438 -0.000450054 0.000003108 -0.001757448 0.004689242 -0.000548379 -0.006209987 -0.000571509 0.000001527 0.002728488 -0.004402081 0.003402426 0.001714600 0.006028152 0.001570055 -0.000583636 0.006868606 0.001246114 0.002215166 0.006338877 -0.002318197 -0.001674449 -0.000442634 -0.000431694 -0.008924149 -0.000435656 -0.002943329 0.009557509 -0.000991364 -0.000474666 0.000406835 -0.000019952 0.000561792 0.001369790 0.000836411 -0.001495404 0.041852964 0.009884535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2210.43612777153 -2210.43615169978 -0.000023928244 -2210.43615164232 0.000000057462 -2210.43615181988 -0.000000177566 -2210.43615186923 -0.000000049345 -2210.43615187236 -0.000000003131 -2210.43615187258 -0.000000000220 -2210.43615187266 -0.000000000083 -2210.43615187254 0.000000000116 -2210.43615187 9 2.202488785020e+03 -9.805167544488e+03 3.093521454371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.01801 0.01301 -0.04863 -0.21360 0.14109 -0.06093 -0.01000 0.01692 -0.00085 -0.05747 -0.10753 -0.10498 0.02029 -0.01993 -0.01961 0.00072 0.00030 0.01604 0.01289 -0.00750 0.08203 0.01217 -0.00303 0.00184 0.02561 -0.00122 -0.00873 -0.04280 0.03057 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97480 1.00989 1.08977 0.93041 1.80141 1.79935 1.78667 0.22736 0.22794 0.22858 0.90664 0.87606 0.71814 0.92993 0.91361 0.66235 0.74383 1.22402 0.97462 1.01037 1.08897 0.92789 1.79383 1.80264 1.79101 0.22801 0.22773 0.22821 0.80969 0.91750 0.77411 0.79132 0.97699 0.73703 0.74110 1.22725 0.97907 1.00632 1.09107 0.86331 1.79102 1.79709 1.80579 0.21199 0.21107 0.20972 0.60501 0.68253 0.79320 0.36630 0.55089 0.77934 1.15921 0.83097 0.82977 0.71234 0.99765 0.98825 1.09793 0.13501 0.07348 0.34417 1.15985 0.83023 0.89210 0.77144 0.96720 1.00259 0.92607 0.05646 0.16450 0.27668 1.15964 0.83045 0.87637 0.72706 1.02964 0.95383 0.97597 0.17520 0.02234 0.31093 1.15959 0.83050 0.86665 0.74226 1.05354 0.98407 0.93231 0.23014 0.04800 0.25159 1.15905 0.83137 0.82109 0.72478 1.03098 0.96703 1.15943 0.23010 0.20713 0.46187 1.17431 0.81423 0.73426 0.65576 0.77537 0.95921 0.90365 0.05262 0.17335 0.13918 1.17430 0.81425 0.72726 0.60677 0.86193 0.91987 0.87645 0.05398 0.18925 0.12590 1.17428 0.81405 0.76897 0.25523 0.86546 0.87914 0.84830 0.07360 -0.03718 0.19409 1.17430 0.81431 0.72378 0.61063 0.85592 0.91151 0.88530 0.06340 0.16599 0.13356 1.17420 0.81398 0.75136 0.37636 0.90780 0.85486 0.87848 -0.11983 0.08487 0.19403 1.17441 0.81418 0.77787 0.43773 0.88140 0.87231 0.81549 0.12828 0.13769 0.19906 1.17442 0.81393 0.74808 0.68991 0.88336 0.87711 0.79230 0.08716 0.05784 0.18699 1.17426 0.81437 0.72469 0.68779 0.89680 0.91213 0.89240 0.18813 0.21843 0.18308 1.17442 0.81431 0.78116 0.23804 0.86216 0.85618 0.81142 0.28482 0.02146 0.19798 1.17428 0.81413 0.71052 0.89273 0.87003 0.86165 0.92870 0.17039 0.20214 0.24531 1.17439 0.81399 0.75717 0.33352 0.87555 0.80695 0.90483 -0.24561 0.09587 -0.16663 1.17451 0.81383 0.74448 0.73214 0.92425 0.82474 0.77886 0.07109 0.19424 0.04757 1.17440 0.81400 0.75649 0.55774 0.93170 0.78489 0.89099 0.18518 0.22651 0.00875 1.17435 0.81405 0.75208 0.51272 0.93188 0.81840 0.87819 0.17409 0.19711 -0.04376 1.17437 0.81409 0.75321 0.51543 0.87981 0.80285 0.93830 -0.02754 0.20205 0.17376 1.17451 0.81399 0.75179 0.64771 0.85357 0.85070 0.82709 -0.00036 0.19676 -0.02197 0.51323 0.27419 0.50992 0.25008 0.51265 0.28281 0.51165 0.26105 0.51382 0.29173 0.51350 0.28585 0.51230 0.22146 0.51102 0.26928 0.51050 0.27425 0.51062 0.27595 0.49964 0.19123 0.50653 0.20019 0.50980 0.21186 0.48900 0.18141 0.48962 0.18305 0.50701 0.21138 0.51097 0.23136 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 Cl Cl S N N N N N 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 -0.050764 -0.047754 0.287914 -0.168786 -0.047131 -0.061439 -0.098652 -0.592828 -0.381943 -0.349953 0.164059 -0.338701 0.083899 -0.238411 -0.311088 -0.692068 -0.041941 -0.869881 0.649984 -0.305720 -0.330658 -0.209103 -0.226341 -0.093791 0.212583 0.239998 0.204534 0.227301 0.194455 0.200652 0.266233 0.219699 0.215258 0.213430 0.309131 0.293276 0.278341 0.329589 0.327330 0.281617 0.257667 0.00000 -2.21824578e+00 -1.37698576e+00 -7.04935998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6382 -3.4999 -1.7918 6.8738 -148.8010 -155.3574 -166.8198 -7.5103 6.5660 -2.4235 8.1917 1.6354 -9.8271 -7.5103 6.5660 -2.4235 -435.4945 -115.6289 -79.8447 -109.1254 31.4729 -11.8174 -90.7406 -33.8980 -47.8912 -1.0103 -18179.1288 -1314.4309 -2016.4760 143.3022 547.0625 186.2874 -264.2002 321.4113 -278.2013 -3266.3071 -3587.3325 -601.3484 -104.3392 118.8074 54.0104 0 -2210.4361519 4.973E-9 1.532E-5 6.0903457,1.2158437,-7.3061895,-5.58369,4.8816357,-1.8018195 C01 [X(C16H17Cl2N5S1)] -2.2182458 -1.3769858 -0.704936 @ -0.000000693 0.000003672 -0.000008020 -0.000006057 -0.000009689 -0.000001557 -0.000000006 0.000026660 0.000011803 0.000013559 0.000008874 -0.000021295 0.000000305 -0.000010400 0.000013840 -0.000017930 0.000007365 0.000008742 0.000020047 -0.000006523 0.000032003 -0.000030248 -0.000022262 0.000047466 -0.000000515 0.000016746 0.000020130 -0.000019698 -0.000004720 -0.000007408 0.000008996 -0.000024303 0.000011262 0.000006815 0.000003616 -0.000016032 0.000000587 0.000019345 0.000000031 -0.000032643 -0.000005340 -0.000010455 -0.000006757 0.000026753 -0.000044306 -0.000012738 -0.000021229 0.000002377 0.000021205 -0.000023794 -0.000058529 0.000003796 -0.000063998 -0.000002001 -0.000019254 0.000002854 -0.000001323 -0.000001943 0.000013761 -0.000004129 0.000007102 -0.000012559 0.000004124 0.000002845 0.000014449 0.000010452 0.000018691 0.000000242 0.000004281 0.000000529 -0.000001861 -0.000006920 -0.000004546 -0.000005466 -0.000010313 0.000017940 -0.000016633 0.000005338 -0.000000764 0.000009595 0.000001162 -0.000000608 -0.000000377 0.000002242 0.000002420 -0.000002133 -0.000002843 -0.000002068 -0.000001405 0.000007098 0.000003638 0.000001461 -0.000009153 0.000006883 0.000003092 0.000005967 0.000000027 0.000004063 -0.000002138 0.000003557 0.000008837 0.000001819 0.000018860 0.000014863 -0.000008999 -0.000006410 0.000025342 0.000011820 -0.000000940 0.000003115 0.000009536 0.000017855 0.000013957 0.000003437 -0.000003142 0.000017699 0.000000792 -0.000008917 -0.000011166 -0.000001029 0.000000220 -0.000002503 0.000000728 365.1756999999998 AuxInfo=1/0/N:16,12,10,21,23,9,22,18,14,19,24,20,13,11,15,17,2,1,8,5,6,7,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:41ClClSNN2N2N2NCCC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4s6;s10;s5s11;s4s5;s3s7s13;s12;s6s7s8;s3;s18;s1s19;s19;s20;s21;s2s22s23;s9;s9;s10;s10;s12;s12;s14;s16;s16;s16;s18;s18;s21;s8;s8;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000241404 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H17Cl2N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.1756999999998 0 1 AuxInfo=1/0/N:16,12,10,21,23,9,22,18,14,19,24,20,13,11,15,17,2,1,8,5,6,7,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:41ClClSNN2N2N2NCCC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4s6;s10;s5s11;s4s5;s3s7s13;s12;s6s7s8;s3;s18;s1s19;s19;s20;s21;s2s22s23;s9;s9;s10;s10;s12;s12;s14;s16;s16;s16;s18;s18;s21;s8;s8;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12281.inp" -scrdir="/scratch/" chk=000241404-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241404 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 35 35 32 14 14 14 14 14 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 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000040 0.110528 0.026540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.852919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2298.7211457954 298 680 298 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.1756999999998 AuxInfo=1/0/N:16,12,10,21,23,9,22,18,14,19,24,20,13,11,15,17,2,1,8,5,6,7,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:41ClClSNN2N2N2NCCC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4s6;s10;s5s11;s4s5;s3s7s13;s12;s6s7s8;s3;s18;s1s19;s19;s20;s21;s2s22s23;s9;s9;s10;s10;s12;s12;s14;s16;s16;s16;s18;s18;s21;s8;s8;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537163 0.000000 4.127344 7.131841 0.000000 9.113347 10.433219 5.040306 0.000000 7.320378 9.421925 3.326333 2.303459 0.000000 8.418406 9.303523 4.683876 2.470760 3.648526 0.000000 6.062230 7.502839 2.773496 4.084719 3.768888 2.463211 0.000000 7.994163 8.447113 5.111526 4.800912 5.493869 2.348523 2.343394 0.000000 10.547822 11.561984 6.486426 1.473922 3.723598 3.091182 5.219650 5.374105 0.000000 11.273391 12.711793 7.168626 2.515958 4.532183 3.701231 5.830827 5.789283 1.545551 0.000000 8.103831 9.402966 4.104660 1.393772 2.337408 1.357989 2.713074 3.533793 2.553585 3.367831 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10.210259 11.264280 7.909951 12.545887 7.132569 8.935826 6.026620 13.669107 6.834424 4.343344 2.837393 2.410897 2.421955 1.406857 1.408784 0.000000 11.092857 12.003225 7.062161 2.098769 4.028180 4.074493 6.076777 6.369700 1.105937 2.192568 3.381276 2.810303 4.307292 2.743381 5.636020 4.247507 5.391430 8.496075 9.111176 10.270044 8.774495 11.039079 9.632388 10.723048 0.000000 10.719421 11.252352 6.774309 2.091037 4.352422 2.807141 5.137578 4.895419 1.105075 2.184230 2.712654 2.805217 4.030039 3.384046 5.091552 4.242408 4.157585 7.880325 8.436819 9.707919 7.921243 10.438355 8.764459 9.985883 1.788416 0.000000 11.242150 13.101751 7.124840 2.762788 4.342274 4.335819 6.174286 6.462322 2.180881 1.108058 3.733003 2.184867 4.551751 3.281192 5.765181 2.801042 5.531826 8.503581 9.477664 10.693167 9.402419 11.703931 10.511884 11.595150 2.542589 3.096187 0.000000 10.875069 12.410581 6.841343 2.751898 4.641543 3.177868 5.256748 5.021996 2.172600 1.106844 3.139991 2.184235 4.290033 3.827392 5.236253 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6.768461 9.031463 8.389953 4.756209 3.531316 6.796439 2.201665 7.974376 6.904165 9.032165 1.105107 7.982586 11.714704 12.629933 13.953881 12.319571 14.890884 13.339498 14.579898 4.934719 4.928738 3.819133 3.822745 2.527530 2.525342 6.849235 0.000000 13.348649 14.911461 9.363478 5.247341 7.138217 5.608215 7.701994 7.047458 4.265507 2.829647 5.753761 2.197322 6.893753 6.207211 7.794950 1.105928 6.685513 10.329066 11.329005 12.672935 11.091667 13.676565 12.194990 13.429958 4.811587 4.462662 3.156739 2.620282 3.107025 2.546778 6.383101 1.786840 0.000000 13.656295 15.491251 9.579322 5.254270 6.950790 6.340802 8.361696 8.142829 4.267889 2.835938 6.101301 2.198428 7.064248 5.887567 8.165747 1.106022 7.518048 10.811203 11.844954 13.114131 11.721050 14.146047 12.837824 13.992080 4.469362 4.808984 2.617013 3.179387 2.545496 3.107595 5.764754 1.786752 1.785718 0.000000 4.162854 6.629399 2.436263 6.151392 5.165475 4.750237 2.308234 3.994349 7.405736 7.921547 4.862293 9.328215 4.084945 6.230864 2.678194 10.086243 3.568210 1.101592 2.166454 3.420233 2.703715 4.606079 4.086786 4.839863 8.218699 7.420187 8.103491 7.298371 9.998295 9.356520 7.251140 11.098624 9.649406 10.280541 0.000000 2.689474 6.682493 2.428239 7.188341 5.686745 6.245469 3.863124 5.783811 8.563429 9.072762 6.060354 10.558704 4.968250 6.933122 3.680232 11.283496 5.211760 1.099216 2.180658 2.745155 3.441977 4.141755 4.636747 4.888078 9.270614 8.742260 9.070458 8.535321 11.154723 10.721637 7.833211 12.340728 10.900624 11.333907 1.812584 0.000000 4.979282 4.972966 3.533843 6.154476 5.550032 4.576615 2.611135 3.658888 7.271701 8.155875 4.884431 9.410058 4.407032 6.425570 3.237248 10.438116 3.448053 2.703764 2.161903 3.405174 1.095411 3.920894 2.176601 3.420840 7.978620 6.997659 8.579440 7.674377 9.976838 9.214563 7.445438 11.344713 10.113994 10.820247 2.482452 3.741358 0.000000 9.006412 9.203455 6.040956 4.958534 6.033089 2.523498 3.270305 1.015899 5.250831 5.571363 3.859582 6.368844 4.713272 6.091022 4.423272 7.122038 2.071998 5.926703 6.369132 7.766494 5.645095 8.460280 6.523279 7.888585 6.257925 4.631480 6.367121 4.785050 7.222663 5.879863 7.085309 7.848350 6.564009 7.798216 5.004853 6.791545 4.557903 0.000000 7.520841 7.955456 5.115771 5.667307 6.077514 3.271640 2.510971 1.015507 6.341781 6.743634 4.336637 7.769301 4.669569 6.510575 3.863645 8.506741 2.075266 4.537126 4.926228 6.294352 4.286769 7.017784 5.250849 6.544321 7.329231 5.894836 7.363157 5.944159 8.599530 7.423078 7.583936 9.331201 7.929076 9.048589 3.550050 5.358509 3.275093 1.771487 0.000000 2.883979 2.925189 5.787693 10.164307 8.645634 9.275791 7.070762 8.615981 11.501652 12.484492 9.130975 13.873446 8.098242 9.844568 6.967914 14.930134 8.257830 4.756162 3.470180 2.182798 3.918035 1.092402 3.453501 2.183635 11.977433 11.449334 12.648866 12.146579 14.285405 13.846064 10.632877 15.906745 14.698151 15.119061 5.554268 4.842945 5.013257 9.550141 8.090789 0.000000 5.729418 2.929904 5.588259 8.040470 7.474898 6.604164 5.048200 5.631431 9.046364 10.136751 6.922520 11.267015 6.513895 8.280644 5.537807 12.434728 5.644011 4.717977 3.468300 3.901817 2.183249 3.448961 1.093266 2.178269 9.600563 8.623684 10.647080 9.769528 11.726420 10.943679 9.202991 13.259425 12.185616 12.899935 4.791877 5.588838 2.522239 6.323559 5.217389 4.353410 0.000000 C16H17Cl2N5S 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 0 365.1756999999998 AuxInfo=1/0/N:16,12,10,21,23,9,22,18,14,19,24,20,13,11,15,17,2,1,8,5,6,7,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:41ClClSNN2N2N2NCCC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4s6;s10;s5s11;s4s5;s3s7s13;s12;s6s7s8;s3;s18;s1s19;s19;s20;s21;s2s22s23;s9;s9;s10;s10;s12;s12;s14;s16;s16;s16;s18;s18;s21;s8;s8;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969436 0.0676594 0.0633474 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= 18145 NPrTT= 89805 LenC2= 13673 LenP2D= 40977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.31D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2210.02400416704 -2210.05355096790 -0.029546800864 -2210.35890416611 -0.305353198213 -2210.33527447282 0.023629693292 -2210.42815559619 -0.092881123372 -2210.43515582552 -0.007000229328 -2210.43591435298 -0.000758527455 -2210.43603022786 -0.000115874879 -2210.43603731105 -0.000007083190 -2210.43609729225 -0.000059981203 -2210.43610248761 -0.000005195366 -2210.43610014994 0.000002337678 -2210.43610309192 -0.000002941980 -2210.43610316841 -0.000000076496 -2210.43610317012 -0.000000001707 -2210.43610317024 -0.000000000126 -2210.43610317038 -0.000000000135 -2210.43610317039 -0.000000000013 -2210.43610317 18 2.202488873894e+03 -9.805167747575e+03 3.093521624715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523384 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= 630000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 6.46D+02 1.48D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.90D+02 1.82D+00. 123 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.11D+00 1.08D-01. 123 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 9.62D-04 2.28D-03. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.91D-07 2.67D-05. 18 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.01D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.86D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 610 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.343 5.237 239.871 9.228 -14.680 176.766 565.179 36.652 505.708 31.317 -57.190 340.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4872.700S 2018-01-16T05:02:00.000+01:00 -100.71133 -100.70946 -88.09878 -14.06782 -14.02392 -14.00962 -14.00720 -14.00260 -10.01676 -9.98511 -9.98095 -9.98012 -9.97894 -9.96871 -9.95422 -9.94152 -9.93804 -9.93524 -9.93452 -9.92859 -9.92576 -9.90764 -9.90617 -9.89151 -9.19032 -9.18845 -7.69946 -7.01603 -7.01428 -7.00239 -7.00202 -7.00047 -7.00009 -5.72262 -5.71728 -5.70934 -0.95884 -0.92138 -0.84513 -0.83465 -0.83079 -0.81697 -0.79617 -0.76135 -0.73509 -0.73257 -0.70602 -0.68866 -0.68063 -0.66863 -0.62497 -0.60044 -0.59245 -0.58970 -0.56901 -0.54380 -0.53639 -0.53549 -0.50701 -0.49434 -0.46972 -0.46607 -0.45289 -0.44644 -0.43670 -0.42823 -0.42640 -0.42100 -0.40287 -0.40007 -0.39845 -0.39324 -0.39133 -0.37927 -0.37161 -0.36880 -0.35628 -0.34963 -0.34327 -0.33129 -0.32581 -0.32368 -0.31676 -0.30952 -0.30465 -0.30218 -0.29453 -0.27876 -0.27828 -0.27728 -0.27405 -0.27326 -0.23979 -0.23724 -0.23660 -0.22475 -0.21313 -0.20909 -0.18917 -0.07224 -0.06497 -0.05875 -0.03985 -0.03390 -0.00666 -0.00027 0.00706 0.02705 0.05553 0.07147 0.07242 0.08109 0.08452 0.09333 0.09797 0.10560 0.11170 0.11497 0.11991 0.12869 0.13695 0.13735 0.14094 0.14587 0.15168 0.15818 0.16095 0.16437 0.16664 0.16888 0.17483 0.17667 0.18782 0.19816 0.21005 0.21299 0.21894 0.21994 0.23186 0.24231 0.24408 0.24799 0.25430 0.25834 0.26118 0.26611 0.26954 0.27479 0.28188 0.28635 0.29441 0.30209 0.30350 0.30652 0.31797 0.32263 0.32514 0.32782 0.33025 0.33437 0.34027 0.34354 0.34610 0.34975 0.36478 0.36652 0.36664 0.37286 0.37705 0.38637 0.39023 0.39902 0.40483 0.41028 0.41505 0.41749 0.41883 0.43252 0.43623 0.44006 0.45222 0.46096 0.46517 0.47948 0.48530 0.48754 0.49568 0.50593 0.51001 0.52001 0.54017 0.54384 0.56111 0.56872 0.57378 0.58613 0.58874 0.60624 0.61435 0.62229 0.63465 0.64329 0.64416 0.65096 0.67284 0.68128 0.69536 0.69821 0.70547 0.72145 0.72505 0.73454 0.73858 0.75478 0.76701 0.77698 0.78896 0.81115 0.81751 0.83870 0.84606 0.86431 0.87387 0.88962 0.90001 0.90093 0.92818 0.93081 0.94566 0.95383 0.96787 0.98107 0.99212 1.00642 1.01102 1.01779 1.02443 1.05471 1.07000 1.07486 1.09415 1.10151 1.10669 1.11816 1.12807 1.14797 1.16697 1.17464 1.18122 1.19976 1.24044 1.25361 1.25667 1.30043 1.32961 1.35234 1.39350 1.42232 1.43404 1.47460 1.49719 1.55027 5.13507 5.14862 5.26658 5.86601 5.87744 5.89667 5.90273 5.90750 5.92605 7.48448 8.77280 8.86300 22.25915 22.35574 22.43632 22.48649 22.49113 22.49476 22.55729 22.56480 22.59754 22.60126 22.62888 22.65285 22.65409 22.66742 22.72991 22.76763 31.45021 31.48474 31.52858 31.54275 31.56368 191.74351 217.66800 217.77514 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 Cl Cl S N N N N N 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 -0.050734 -0.047767 0.287951 -0.168814 -0.047170 -0.061363 -0.098788 -0.592744 -0.381910 -0.350005 0.163927 -0.338702 0.083926 -0.238441 -0.310997 -0.692051 -0.041945 -0.870017 0.650038 -0.305698 -0.330644 -0.209147 -0.226298 -0.093756 0.212600 0.239981 0.204546 0.227309 0.194453 0.200646 0.266273 0.219696 0.215261 0.213426 0.309131 0.293308 0.278338 0.329585 0.327328 0.281624 0.257646 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 Cl Cl S N N N N N C C C C C C C C C C C C C C C C -0.050734 -0.047767 0.287951 -0.168814 -0.047170 -0.061363 -0.098788 0.064169 0.070672 0.081849 0.163927 0.056397 0.083926 0.027832 -0.310997 -0.043669 -0.041945 -0.267579 0.650038 -0.305698 -0.052306 0.072477 0.031349 -0.093756 0.00000 -2.15297482e+00 -1.42499937e+00 8.03776450e-01 3.65342937e+02 5.23677255e+00 2.39870867e+02 9.22786460e+00 -1.46802969e+01 1.76766296e+02 -7.1743 -4.5060 -2.8520 -0.0016 0.0007 0.0013 11.4601 15.2770 19.6664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4993 15.1780 19.4923 27.3128 33.1950 61.2128 70.2905 96.3350 104.6281 110.4800 128.8400 156.8608 165.1841 186.2199 193.8190 198.7184 212.4535 237.4407 249.3943 288.6108 308.3623 335.5525 340.4230 358.3179 368.0288 396.6315 406.1525 429.9233 432.1400 437.6520 451.2405 505.9096 508.2544 540.1396 551.8281 589.4326 619.0238 635.2964 640.5238 645.1865 690.8592 712.4277 727.6051 734.1133 736.6363 779.5143 790.3146 798.8437 815.1538 817.7706 837.4329 863.4244 874.1188 882.7770 902.2893 925.3719 963.2480 971.9945 1015.3101 1025.4114 1037.7607 1073.1765 1077.6895 1080.5684 1114.3139 1124.3313 1131.9364 1185.1353 1195.9957 1199.3734 1217.1871 1253.3661 1257.7562 1268.1021 1270.7245 1287.2216 1289.6440 1307.3318 1324.3032 1341.0181 1348.5666 1361.1719 1367.1668 1379.2908 1379.4271 1392.4257 1433.8651 1440.2737 1459.4233 1463.8871 1469.7041 1478.0176 1478.6721 1488.8542 1500.4765 1520.3417 1566.8411 1573.1489 1592.4769 1606.4078 2966.1240 2976.9308 2984.9013 3006.7814 3011.1137 3043.4679 3043.5229 3071.8031 3077.1028 3078.2468 3130.0395 3143.6411 3176.3088 3183.6480 3228.1428 3566.5119 3724.4592 7.7653 6.2139 5.4789 5.2555 6.0277 1.6006 8.7983 5.1142 2.7895 6.1849 8.6146 5.5840 6.1241 8.0282 6.4961 4.4462 2.8100 1.3372 3.9309 4.1151 4.4602 6.6504 3.7575 4.8749 9.0117 6.2868 5.7207 3.5500 3.5106 1.1971 3.8621 3.4653 1.2594 5.7837 5.1904 8.0587 4.7572 5.6375 6.3600 5.1320 7.4733 11.3446 4.3936 3.4338 1.2311 4.7112 1.2827 7.0477 1.7039 4.5260 1.4879 1.4051 3.9257 2.4088 1.7389 1.2496 4.3725 1.3971 3.8447 4.0553 2.3220 2.4888 2.0972 2.4023 2.3609 3.7998 1.4961 1.1118 2.0538 1.8576 2.6660 1.2493 1.4678 1.3274 1.2918 2.9564 1.1121 4.2759 2.7334 1.7055 1.8876 1.5500 3.8338 5.2789 5.7172 1.2153 2.8987 1.1973 2.4466 1.2707 1.0745 1.0486 1.0738 1.0989 2.9021 8.0053 7.9629 9.6652 7.1891 1.5054 1.0591 1.0366 1.0602 1.0632 1.0954 1.0795 1.0823 1.1027 1.0995 1.1040 1.1047 1.0906 1.0955 1.0937 1.0981 1.0442 1.1058 0.0005 0.0008 0.0012 0.0023 0.0039 0.0035 0.0256 0.0280 0.0180 0.0445 0.0843 0.0810 0.0985 0.1640 0.1438 0.1034 0.0747 0.0444 0.1441 0.2020 0.2499 0.4412 0.2566 0.3688 0.7192 0.5827 0.5560 0.3866 0.3863 0.1351 0.4633 0.5226 0.1917 0.9942 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