Gaussian 09 GINC-KIMIK2077 CBGUSER 000005707 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.20679999999993 0 1 AuxInfo=1/0/N:13,14,15,4,11,12,7,6,8,9,5,10,3,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2/rA:31SNN2CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s2;s1s4;s3s4;s5;s5;s1s2s3;s8;s9;s8;s9;s11s12;s4;s4;s6;s6;s7;s7;s2;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16259.inp" -scrdir="/scratch/" chk=000005707.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005707 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 14 14 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 31.9720718 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 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 0 2 2 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 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 6 10 5 10 22 7 10 6 7 16 17 8 9 18 19 20 21 11 13 12 14 15 23 15 24 25 26 27 28 29 30 31 1.8017 1.7624 1.3946 1.3706 1.0153 1.4549 1.2888 1.5137 1.5164 1.0963 1.0972 1.4048 1.4048 1.0944 1.0953 1.0963 1.0958 1.3948 1.4944 1.3948 1.4943 1.3947 1.0868 1.395 1.0868 1.0949 1.0951 1.0956 1.0951 1.0955 1.0949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 10 7 6 6 6 7 7 16 2 2 8 1 1 1 4 4 18 3 3 3 4 4 20 5 5 11 5 5 12 1 1 2 8 8 15 9 9 15 8 8 8 25 25 26 9 9 9 28 28 29 11 11 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 10 22 22 10 7 16 17 16 17 17 8 9 9 4 18 19 18 19 19 4 20 21 20 21 21 11 13 13 12 14 14 2 3 3 15 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 102.7633 126.8773 114.6243 118.4976 123.3553 110.1497 109.0691 110.8444 109.1486 110.6878 106.8584 120.6871 120.6959 118.617 111.0633 108.6336 108.7179 110.2521 110.6209 107.4528 113.1168 109.474 107.9188 111.0434 108.4416 106.5822 120.693 120.5268 118.7801 120.686 120.5264 118.7876 112.1508 125.8334 122.0143 119.9997 120.974 119.0263 120.0036 120.9748 119.0216 110.4231 110.6741 111.8036 109.3292 107.4751 107.0104 110.6834 111.8111 110.4194 107.0076 109.3199 107.4736 120.0007 120.001 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 10 10 22 22 5 5 22 22 10 10 10 7 7 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 2 2 9 9 2 2 8 8 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 8 8 23 23 9 9 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 10 10 5 5 5 5 10 10 10 10 7 7 7 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 18 19 2 3 8 9 8 9 1 3 1 3 4 20 21 1 2 1 18 19 1 18 19 1 18 19 3 20 21 3 20 21 3 20 21 11 13 11 13 12 14 12 14 15 23 15 23 25 26 27 25 26 27 15 24 15 24 28 29 30 28 29 30 12 31 12 31 11 31 11 31 29.331 150.7517 -92.6049 -179.1495 0.4187 -89.9263 90.1232 89.7413 -90.2092 179.5143 -0.0728 -0.1419 -179.729 -33.0074 91.3992 -152.9758 1.19 -179.2817 -61.6726 177.8597 59.1479 178.5567 58.0889 -60.6229 61.1727 -59.2951 -178.0069 64.9104 -58.6366 -175.4207 -175.3671 61.0859 -55.6982 -58.0266 178.4263 61.6423 -179.9386 0.0441 0.0129 179.9957 179.9451 -0.0539 -0.0064 179.9945 -0.0153 -179.9479 -179.9984 0.0691 66.1418 -55.0575 -174.2489 -113.8751 124.9256 5.7341 0.0023 179.9363 -179.9986 -0.0646 55.0016 174.2006 -66.1897 -124.9975 -5.7984 113.8113 0.011 -179.9708 179.9448 -0.0369 -0.0045 179.9773 -179.9398 0.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7409 LenP2D= 24257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.61D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00379 0.00625 0.00822 0.00835 0.01338 0.01447 0.01589 0.01674 0.01806 0.02019 0.02130 0.02157 0.02160 0.02160 0.02203 0.02882 0.03461 0.03816 0.04152 0.04986 0.05086 0.05911 0.06158 0.07134 0.07243 0.07249 0.07500 0.08333 0.08919 0.10483 0.11594 0.11933 0.13176 0.13611 0.15477 0.15816 0.15983 0.15994 0.15998 0.16007 0.16040 0.16077 0.16115 0.16344 0.18058 0.19457 0.21772 0.22146 0.22556 0.23520 0.24804 0.24962 0.25158 0.25267 0.26040 0.30042 0.30624 0.31479 0.33138 0.33803 0.33837 0.34046 0.34102 0.34178 0.34187 0.34216 0.34235 0.34276 0.34309 0.34381 0.34487 0.34627 0.35091 0.35185 0.35252 0.35625 0.41993 0.42982 0.44656 0.45138 0.45976 0.46477 0.46965 0.48592 0.54130 0.67129 RFO step: Lambda=-1.14601124D-07. 1 2 3 0.00209902 0.00000367 0.00000000 0.00000244 0.00000080 0.00000080 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 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 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 3.58962 3.59830 2.72167 2.63988 1.93293 2.78438 2.43947 2.90316 2.92134 2.09371 2.09040 2.69830 2.69269 2.08215 2.08421 2.09988 2.08997 2.67317 2.87096 2.67851 2.85914 2.66820 2.07197 2.66608 2.07203 2.08926 2.09621 2.08419 2.08950 2.08533 2.08938 2.07061 1.70866 2.20119 2.03254 2.01412 2.17027 1.96238 1.89830 1.91105 1.89318 1.91955 1.87725 2.05328 2.10995 2.11848 1.94360 1.82494 1.88181 1.95439 1.94755 1.90627 2.02135 1.89609 1.86874 1.90698 1.90855 1.85482 2.07205 2.10640 2.10471 2.05994 2.12221 2.10083 1.89427 2.22610 2.16273 2.10679 2.07995 2.09637 2.11837 2.07193 2.09273 1.94385 1.95990 1.93270 1.86800 1.88845 1.86723 1.93855 1.93927 1.92070 1.89828 1.85919 1.90583 2.09030 2.09617 2.09668 0.62234 2.73623 -1.51968 3.05262 -0.10228 -2.06527 1.13376 0.77941 -2.30475 3.00994 -0.11895 0.16253 -2.96635 -0.41376 1.73927 -2.54744 -0.00207 3.12432 -1.10918 3.13760 0.99462 3.07695 1.04056 -1.10243 1.03012 -1.00628 3.13392 1.01107 -1.13625 3.12349 3.11108 0.96376 -1.05969 -1.12343 3.01243 0.98899 -3.09928 0.05008 -0.01543 3.13393 3.11294 -0.00715 0.03095 -3.08914 -0.00919 -3.13708 3.12464 -0.00325 0.88852 -1.20629 2.99079 -2.24516 1.94322 -0.14288 -0.02262 3.13770 3.09774 -0.02512 0.76504 2.88067 -1.28944 -2.35455 -0.23892 1.87416 0.01741 -3.13271 -3.13802 -0.00496 -0.00107 -3.13413 3.12156 -0.01149 -0.00001 0.00001 -0.00003 -0.00009 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00008 0.00015 -0.00014 -0.00013 0.00012 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00009 0.00013 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00013 0.00000 0.00057 0.00047 -0.00009 0.00013 -0.00019 0.00009 -0.00004 -0.00006 0.00006 -0.00025 0.00021 0.00005 0.00015 0.00007 0.00019 -0.00030 -0.00004 -0.00005 -0.00007 0.00010 -0.00013 0.00015 -0.00009 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00018 -0.00013 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00009 0.00004 -0.00009 0.00006 0.00016 0.00024 -0.00006 -0.00006 -0.00002 0.00005 -0.00014 0.00003 0.00001 -0.00004 -0.00086 -0.00109 -0.00103 0.00120 0.00114 -0.00043 -0.00053 0.00406 0.00396 0.00293 0.00299 -0.00153 -0.00147 0.00010 0.00032 0.00035 -0.00084 -0.00090 0.00038 0.00038 0.00070 0.00048 0.00048 0.00080 0.00047 0.00047 0.00078 0.00012 -0.00008 -0.00016 -0.00006 -0.00026 -0.00035 -0.00005 -0.00024 -0.00033 -0.00009 -0.00004 0.00003 0.00008 0.00003 -0.00022 -0.00007 -0.00032 0.00008 0.00005 0.00003 0.00000 -0.00098 -0.00076 -0.00092 -0.00093 -0.00070 -0.00087 0.00001 0.00007 0.00026 0.00032 -0.00103 -0.00093 -0.00119 -0.00129 -0.00119 -0.00145 -0.00014 -0.00013 -0.00011 -0.00010 0.00010 0.00008 0.00004 0.00002 0.00006 0.00012 -0.00018 -0.00021 0.00003 -0.00006 0.00005 -0.00002 -0.00007 0.00003 -0.00004 0.00011 -0.00017 0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00011 0.00025 -0.00001 0.00024 -0.00006 0.00005 0.00012 -0.00016 0.00001 0.00004 -0.00005 0.00027 -0.00022 -0.00004 0.00000 0.00001 -0.00006 0.00012 -0.00007 0.00000 -0.00003 -0.00003 0.00013 -0.00006 0.00005 -0.00007 0.00004 0.00003 -0.00007 0.00004 -0.00006 0.00002 0.00001 -0.00007 0.00005 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00009 0.00001 -0.00001 -0.00007 -0.00004 0.00022 -0.00002 -0.00017 0.00007 -0.00003 0.00003 0.00000 -0.00037 -0.00023 -0.00025 0.00025 -0.00004 -0.00082 -0.00100 0.00117 0.00099 0.00123 0.00151 -0.00071 -0.00043 -0.00084 -0.00097 -0.00099 0.00065 0.00032 0.00023 0.00015 0.00011 0.00012 0.00003 0.00000 0.00020 0.00012 0.00008 0.00044 0.00054 0.00063 0.00062 0.00072 0.00081 0.00058 0.00068 0.00077 -0.00007 -0.00008 0.00011 0.00010 0.00017 0.00027 -0.00003 0.00007 -0.00019 -0.00010 -0.00017 -0.00009 -0.00064 -0.00071 -0.00068 -0.00066 -0.00072 -0.00069 0.00003 -0.00013 -0.00007 -0.00023 -0.00111 -0.00121 -0.00100 -0.00101 -0.00110 -0.00089 0.00019 0.00025 0.00010 0.00016 -0.00011 -0.00017 0.00005 -0.00001 -0.00023 0.00019 -0.00003 -0.00035 -0.00010 0.00006 0.00003 0.00003 -0.00011 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00024 0.00025 0.00057 0.00071 -0.00014 0.00018 -0.00008 -0.00006 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00016 0.00008 0.00013 -0.00018 -0.00011 -0.00005 -0.00009 0.00007 0.00000 0.00009 -0.00003 -0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00012 -0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00013 -0.00010 0.00003 -0.00001 0.00007 0.00014 0.00017 -0.00010 0.00015 -0.00004 -0.00012 -0.00007 0.00001 0.00003 -0.00004 -0.00123 -0.00132 -0.00128 0.00145 0.00110 -0.00124 -0.00153 0.00523 0.00494 0.00416 0.00449 -0.00224 -0.00190 -0.00075 -0.00064 -0.00064 -0.00019 -0.00059 0.00062 0.00053 0.00081 0.00059 0.00051 0.00079 0.00067 0.00058 0.00087 0.00056 0.00047 0.00047 0.00056 0.00046 0.00046 0.00053 0.00044 0.00044 -0.00016 -0.00012 0.00013 0.00017 0.00020 0.00005 -0.00010 -0.00025 -0.00011 -0.00005 -0.00014 -0.00009 -0.00163 -0.00147 -0.00160 -0.00159 -0.00143 -0.00156 0.00004 -0.00006 0.00019 0.00010 -0.00214 -0.00214 -0.00219 -0.00230 -0.00230 -0.00235 0.00005 0.00012 -0.00001 0.00006 -0.00001 -0.00009 0.00008 0.00001 3.58940 3.59849 2.72164 2.63954 1.93283 2.78444 2.43951 2.90319 2.92123 2.09374 2.09037 2.69832 2.69265 2.08218 2.08419 2.09986 2.08999 2.67321 2.87091 2.67851 2.85915 2.66816 2.07197 2.66608 2.07204 2.08924 2.09619 2.08417 2.08947 2.08531 2.08940 2.07060 1.70890 2.20144 2.03311 2.01484 2.17013 1.96256 1.89823 1.91098 1.89314 1.91953 1.87725 2.05330 2.10994 2.11849 1.94376 1.82502 1.88195 1.95421 1.94744 1.90622 2.02126 1.89615 1.86874 1.90707 1.90852 1.85480 2.07205 2.10645 2.10466 2.05993 2.12232 2.10073 1.89427 2.22608 2.16276 2.10678 2.07995 2.09638 2.11838 2.07194 2.09271 1.94372 1.95980 1.93273 1.86800 1.88852 1.86738 1.93872 1.93917 1.92085 1.89824 1.85906 1.90576 2.09031 2.09621 2.09664 0.62111 2.73491 -1.52096 3.05407 -0.10117 -2.06651 1.13223 0.78464 -2.29980 3.01410 -0.11445 0.16030 -2.96825 -0.41451 1.73863 -2.54809 -0.00226 3.12373 -1.10857 3.13814 0.99543 3.07755 1.04107 -1.10164 1.03079 -1.00569 3.13479 1.01163 -1.13578 3.12395 3.11163 0.96422 -1.05923 -1.12290 3.01287 0.98943 -3.09944 0.04996 -0.01529 3.13411 3.11314 -0.00710 0.03085 -3.08939 -0.00930 -3.13713 3.12449 -0.00333 0.88689 -1.20775 2.98919 -2.24675 1.94179 -0.14445 -0.02258 3.13765 3.09793 -0.02503 0.76290 2.87853 -1.29163 -2.35685 -0.24122 1.87181 0.01746 -3.13259 -3.13803 -0.00489 -0.00109 -3.13422 3.12165 -0.01149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.008851 0.002099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.616893e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 6 10 5 10 22 7 10 6 7 16 17 8 9 18 19 20 21 11 13 12 14 15 23 15 24 25 26 27 28 29 30 31 1.8995 1.9041 1.4402 1.397 1.0229 1.4734 1.2909 1.5363 1.5459 1.1079 1.1062 1.4279 1.4249 1.1018 1.1029 1.1112 1.106 1.4146 1.5192 1.4174 1.513 1.4119 1.0964 1.4108 1.0965 1.1056 1.1093 1.1029 1.1057 1.1035 1.1057 1.0957 -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 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 6 5 5 10 7 6 6 6 7 7 16 2 2 8 1 1 1 4 4 18 3 3 3 4 4 20 5 5 11 5 5 12 1 1 2 8 8 15 9 9 15 8 8 8 25 25 26 9 9 9 28 28 29 11 11 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 10 22 22 10 7 16 17 16 17 17 8 9 9 4 18 19 18 19 19 4 20 21 20 21 21 11 13 13 12 14 14 2 3 3 15 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 97.8993 126.1187 116.456 115.4008 124.3474 112.436 108.7648 109.4949 108.4711 109.9823 107.5582 117.6443 120.8913 121.3802 111.3603 104.5615 107.82 111.9782 111.5863 109.2214 115.815 108.6379 107.0712 109.2621 109.3521 106.2735 118.7197 120.688 120.5908 118.0259 121.5936 120.369 108.5335 127.5464 123.9155 120.7102 119.1722 120.113 121.3736 118.7128 119.9049 111.3742 112.2938 110.7358 107.0287 108.2004 106.9847 111.0707 111.112 110.0478 108.7636 106.5235 109.1961 119.7654 120.1018 120.131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 10 10 22 22 5 5 22 22 10 10 10 7 7 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 2 2 9 9 2 2 8 8 5 5 13 13 5 5 5 11 11 11 5 5 14 14 5 5 5 12 12 12 8 8 23 23 9 9 24 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 6 6 6 10 10 5 5 5 5 10 10 10 10 7 7 7 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 4 18 19 2 3 8 9 8 9 1 3 1 3 4 20 21 1 2 1 18 19 1 18 19 1 18 19 3 20 21 3 20 21 3 20 21 11 13 11 13 12 14 12 14 15 23 15 23 25 26 27 25 26 27 15 24 15 24 28 29 30 28 29 30 12 31 12 31 11 31 11 35.6575 156.7744 -87.0714 174.9022 -5.8599 -118.3313 64.9597 44.6568 -132.0522 172.4567 -6.8152 9.3124 -169.9594 -23.707 99.6529 -145.9578 -0.1189 179.0104 -63.5515 179.7715 56.9873 176.2965 59.6195 -63.1646 59.0215 -57.6555 179.5604 57.9298 -65.1025 178.9626 178.2515 55.2192 -60.7156 -64.3681 172.5997 56.6648 -177.5759 2.8693 -0.884 179.5612 178.3582 -0.4095 1.7732 -176.9946 -0.5268 -179.7414 179.0284 -0.1862 50.9082 -69.1152 171.3598 -128.6383 111.3383 -8.1867 -1.2961 179.7772 177.4874 -1.4393 43.8335 165.0501 -73.8795 -134.9058 -13.6892 107.3812 0.9977 -179.4912 -179.7951 -0.284 -0.0615 -179.5726 178.8525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.20679999999993 AuxInfo=1/0/N:13,14,15,4,11,12,7,6,8,9,5,10,3,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2/rA:31SNN2CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s2;s1s4;s3s4;s5;s5;s1s2s3;s8;s9;s8;s9;s11s12;s4;s4;s6;s6;s7;s7;s2;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.608809 0.000000 2.725121 2.326386 0.000000 2.738202 4.202760 2.479602 0.000000 3.974825 1.394646 2.890786 5.158333 0.000000 1.801698 4.040669 3.000702 1.513703 5.257323 0.000000 3.127872 3.684735 1.454881 1.516390 4.345143 2.484375 0.000000 4.833254 2.432752 3.583285 5.692606 1.404807 6.027501 4.960765 0.000000 4.840873 2.432861 3.585103 5.996901 1.404810 6.044174 4.955657 2.416069 0.000000 1.762386 1.370552 1.288761 2.863032 2.473371 2.784801 2.416492 3.356596 3.358075 0.000000 6.184486 3.708754 4.656403 6.873988 2.432991 7.317227 5.984409 1.394839 2.789828 4.626074 0.000000 6.190352 3.708729 4.657655 7.127889 2.432871 7.330856 5.980027 2.789659 1.394795 4.627030 2.415971 0.000000 4.694950 2.876991 3.830706 5.405758 2.517841 5.809130 5.025964 1.494427 3.794715 3.526459 2.487174 4.283866 0.000000 4.711229 2.877101 3.834062 6.052619 2.517724 5.845031 5.015264 3.794587 1.494296 3.529272 4.283905 2.487119 5.035562 0.000000 6.762224 4.203920 5.109634 7.513404 2.809275 7.889647 6.433351 2.415850 2.416048 5.145050 1.394748 1.394966 3.774194 3.774340 0.000000 3.705534 5.281065 3.407975 1.096319 6.193409 2.139522 2.142891 6.700052 6.967511 3.929512 7.827053 8.057045 6.392731 6.963030 8.442404 0.000000 2.954095 4.196206 2.741554 1.097217 5.101844 2.162673 2.163075 5.388356 6.134724 3.010674 6.584429 7.207848 4.836081 6.427377 7.403575 1.761675 0.000000 2.388304 4.847569 4.000754 2.153139 6.122541 1.094442 3.440056 6.804816 6.999915 3.687263 8.135762 8.299527 6.402364 6.826615 8.802173 2.463510 2.498492 0.000000 2.390046 4.498843 3.373777 2.158415 5.670239 1.095288 2.728700 6.606219 6.233971 3.264521 7.839255 7.528124 6.591507 5.786609 8.244312 2.485804 3.073574 1.765362 0.000000 3.508287 4.169476 2.093303 2.166812 4.815799 2.732177 1.096268 5.628892 5.160048 2.945668 6.587407 6.191440 5.898282 4.923941 6.835050 2.499213 3.078859 3.730739 2.517590 0.000000 4.129485 4.372038 2.073278 2.133431 4.782285 3.425020 1.095807 5.162605 5.376391 3.240173 6.025838 6.209813 5.181933 5.616585 6.501091 2.424860 2.487182 4.260179 3.705958 1.757349 0.000000 2.625906 1.015277 3.222210 4.757925 2.038574 4.320057 4.474133 2.953903 2.957099 2.058403 4.211872 4.214055 3.235181 3.241260 4.717662 5.844340 4.713253 4.981079 4.791423 4.924347 5.246630 0.000000 6.957034 4.594511 5.425012 7.485921 3.422615 8.035774 6.673165 2.164948 3.876505 5.447077 1.086790 3.394205 2.700236 5.370437 2.144154 8.403701 7.070125 8.793965 8.639857 7.365146 6.596883 5.055834 0.000000 6.966419 4.594613 5.427009 7.895445 3.422574 8.057881 6.666289 3.876383 2.164957 5.448643 3.394182 1.086839 5.370443 2.700303 2.144340 8.780383 8.075843 9.061127 8.135101 6.729291 6.892542 5.059211 4.279596 0.000000 4.290922 2.938126 3.212715 4.522891 2.867224 5.118415 4.214657 2.138671 4.170512 3.135717 3.170988 4.782573 1.094856 5.283522 4.382223 5.451055 3.882531 5.697933 5.947897 5.176466 4.278075 3.477182 3.394079 5.850282 0.000000 4.372326 2.794280 4.190651 5.538485 2.797482 5.686391 5.380622 2.142006 4.126346 3.557248 3.239517 4.788746 1.095120 5.208022 4.434638 6.568639 4.951188 6.163386 6.508270 6.233880 5.712899 2.802548 3.504245 5.857695 1.786540 0.000000 5.746054 3.956221 4.796951 6.284678 3.433166 6.793570 5.918633 2.156403 4.571097 4.600941 2.583509 4.787297 1.095646 5.920918 3.975910 7.215067 5.619892 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74099 1.22744 0.97653 1.00840 1.07411 0.78591 1.79027 1.81079 1.79795 0.21134 0.20895 0.21085 0.60656 0.85845 0.69687 0.26624 0.92963 0.56854 1.15896 0.83122 0.80832 0.72724 0.95503 1.23988 0.98104 0.05594 0.49199 0.17116 1.15954 0.83059 0.86556 0.67646 1.05703 0.96017 0.96495 0.15421 0.29306 -0.00645 1.17421 0.81429 0.72443 0.58451 0.91095 0.90459 0.87836 0.16127 0.15150 0.08234 1.17425 0.81386 0.75358 0.36287 0.82186 0.94824 0.84777 0.04966 -0.00401 0.19677 1.17423 0.81421 0.72044 0.75540 0.86526 0.94923 0.88147 0.16170 0.26061 0.12485 1.17426 0.81426 0.73382 0.62145 0.81770 0.94129 0.90811 0.11433 0.20591 0.13352 1.17438 0.81382 0.76314 0.34656 0.90248 0.91293 0.78224 -0.09015 -0.16357 0.13662 1.17438 0.81382 0.76328 0.34614 0.90340 0.91249 0.78178 -0.09793 -0.15403 0.13332 1.17437 0.81424 0.77496 0.41018 0.86215 0.82293 0.90856 0.13431 0.23222 0.11672 1.17434 0.81403 0.75150 0.53815 0.89996 0.93670 0.80447 0.11759 0.20016 0.22502 1.17434 0.81403 0.75153 0.53817 0.90116 0.93486 0.80506 0.12425 0.18852 0.22985 1.17415 0.81428 0.72448 0.71502 0.93507 0.89161 0.92832 0.23462 0.17758 0.22344 1.17415 0.81428 0.72453 0.71467 0.93810 0.88639 0.93065 0.23841 0.16938 0.22761 1.17439 0.81409 0.75755 0.50834 0.91239 0.92698 0.78228 0.16668 -0.04257 0.22391 0.51581 0.26712 0.51343 0.24344 0.51376 0.20968 0.51451 0.21568 0.51766 0.27127 0.52067 0.25163 0.49705 0.19382 0.52115 0.23972 0.52112 0.23980 0.51063 0.23217 0.51304 0.26841 0.51579 0.26146 0.51300 0.26846 0.51586 0.26140 0.51069 0.23114 0.52157 0.24982 1.5236 -0.0625 -0.3305 1.5602 -82.1530 -92.3766 -98.3933 -0.3053 3.1841 0.4261 8.8213 -1.4023 -7.4190 -0.3053 3.1841 0.4261 -26.7947 -6.4315 24.0999 -37.6120 -2.6722 41.1555 -25.0791 -1.6572 14.3727 0.7338 -3513.0674 -937.7016 -590.6857 -8.3670 28.9517 -6.8340 9.2865 112.3386 1.4950 -773.1789 -768.9532 -267.6273 8.2019 26.3619 -9.0549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.20679999999993 AuxInfo=1/0/N:13,14,15,4,11,12,7,6,8,9,5,10,3,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2/rA:31SNN2CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s2;s1s4;s3s4;s5;s5;s1s2s3;s8;s9;s8;s9;s11s12;s4;s4;s6;s6;s7;s7;s2;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695975 0.000000 2.878909 2.372849 0.000000 2.845045 4.311240 2.558247 0.000000 4.111779 1.440245 2.970621 5.306130 0.000000 1.899547 4.131234 3.077324 1.536284 5.395497 0.000000 3.295694 3.750182 1.473430 1.545908 4.441599 2.561797 0.000000 4.947812 2.453875 4.046736 6.182969 1.427881 6.347871 5.459877 0.000000 4.982925 2.492378 3.290903 5.828557 1.424913 6.002952 4.668071 2.487593 0.000000 1.904138 1.396967 1.290912 2.936310 2.529383 2.868485 2.446177 3.576430 3.251489 0.000000 6.323289 3.746313 5.075830 7.348264 2.445622 7.639303 6.462459 1.414581 2.849761 4.823390 0.000000 6.347644 3.767680 4.496420 7.048429 2.436676 7.354879 5.809729 2.834869 1.417405 4.585529 2.441705 0.000000 4.753923 2.872386 4.569572 6.214956 2.561489 6.281734 5.851144 1.519249 3.878104 3.868201 2.548828 4.354093 0.000000 4.860003 2.957477 3.133568 5.520376 2.564840 5.585184 4.271763 3.879760 1.512990 3.264224 4.361959 2.542946 5.124819 0.000000 6.922430 4.261294 5.262716 7.727170 2.822073 8.079220 6.613049 2.456559 2.466101 5.235235 1.411949 1.410830 3.849663 3.847682 0.000000 3.822830 5.390232 3.477693 1.107945 6.342026 2.163977 2.168566 7.236615 6.758060 4.002525 8.355697 7.942155 7.289980 6.331597 8.668909 0.000000 3.010650 4.355063 2.868649 1.106193 5.296250 2.172120 2.186837 5.939172 6.017073 3.116634 7.109553 7.162982 5.762718 5.981067 7.650358 1.786244 0.000000 2.423785 4.953662 4.097916 2.200275 6.274106 1.101828 3.528507 7.109628 6.997135 3.786343 8.445646 8.347951 6.844300 6.644385 8.994832 2.524598 2.522605 0.000000 2.471233 4.493200 3.384621 2.196210 5.723613 1.102918 2.812113 6.838751 6.116059 3.271270 8.084839 7.490439 6.951953 5.433451 8.370858 2.542409 3.101558 1.797388 0.000000 3.774761 4.274198 2.110044 2.181284 4.945025 2.847214 1.111208 6.123464 4.911660 3.026339 7.070842 6.061405 6.666551 4.173319 7.045264 2.463848 3.096851 3.847334 2.651510 0.000000 4.262907 4.410118 2.085882 2.178555 4.840832 3.508821 1.105966 5.713875 4.986725 3.240996 6.561245 5.935775 6.146726 4.729461 6.657202 2.498699 2.494662 4.357609 3.827794 1.773896 0.000000 2.603685 1.022862 3.237890 4.780381 2.105511 4.346833 4.497087 2.708560 3.276828 2.055143 4.066321 4.458195 2.690801 3.780731 4.779895 5.876464 4.740375 5.003143 4.764119 5.039191 5.224961 0.000000 7.080813 4.622554 5.987073 8.126554 3.438943 8.442674 7.334048 2.171463 3.946198 5.698855 1.096441 3.436745 2.744643 5.458283 2.179263 9.135180 7.772001 9.179623 8.969438 8.018170 7.375113 4.804579 0.000000 7.122864 4.655063 5.105037 7.648230 3.428910 7.986863 6.297595 3.931301 2.169002 5.343025 3.435476 1.096470 5.450539 2.730954 2.176045 8.463103 7.867790 9.025167 8.004398 6.389587 6.374572 5.387347 4.343160 0.000000 4.136062 2.755637 4.036557 5.357559 2.828575 5.514126 5.158649 2.180545 4.197620 3.381755 3.330005 4.863528 1.105589 5.281510 4.529993 6.408184 4.795699 6.011391 6.292788 6.072162 5.426368 2.648187 3.592133 5.940742 0.000000 4.615825 2.969912 5.017861 6.533814 2.963965 6.337572 6.303633 2.194814 4.293272 4.078780 3.243612 4.887701 1.109266 5.406597 4.480425 7.632737 6.140960 6.822415 6.964900 7.053119 6.759045 2.417517 3.434306 5.962937 1.780758 0.000000 5.783208 3.956735 5.507832 7.098865 3.469532 7.261561 6.744091 2.170492 4.654769 4.909932 2.641066 4.855306 1.102908 6.013577 4.048330 8.144720 6.546539 7.777279 7.982373 7.606107 6.921703 3.783812 2.376391 5.931440 1.788979 1.778099 0.000000 4.335820 2.741533 3.291212 5.434131 2.791187 5.194779 4.398530 4.161037 2.171327 3.076912 4.858988 3.353108 5.214568 1.105717 4.545530 6.274408 5.961238 6.204589 4.952942 4.239426 5.077885 3.367420 5.933027 3.632157 5.363591 5.277816 6.195343 0.000000 5.916286 4.022701 4.135488 6.472769 3.465059 6.560141 5.149169 4.644561 2.170167 4.359739 4.856603 2.647715 5.999319 1.103508 4.048786 7.207172 6.987767 7.631561 6.305353 4.908017 5.519892 4.795713 5.930907 2.384252 6.255480 6.283038 6.813626 1.795914 0.000000 4.601109 3.123845 2.434759 4.719103 2.968772 4.978097 3.353099 4.301065 2.158361 2.954629 4.877653 3.184030 5.437602 1.105652 4.434533 5.437010 5.250692 6.071280 4.813791 3.181897 3.744590 4.065039 5.956895 3.352382 5.378378 5.829407 6.339657 1.772139 1.800704 0.000000 8.015665 5.356958 6.268440 8.730557 3.917782 9.142588 7.570405 3.447729 3.455372 6.312496 2.178544 2.177849 4.726042 4.719712 1.095717 9.641795 8.638724 10.065365 9.424802 7.979122 7.528494 5.856611 2.511589 2.507539 5.448362 5.364247 4.731982 5.471967 4.729650 5.305298 0.000000 1.0302157 0.3156147 0.2765764 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= 187 187 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7363 LenP2D= 24019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.00D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -973.210028441430 -973.098389704735 0.111638736695 -973.404308950996 -0.305919246261 -973.437035900208 -0.032726949212 -973.548863663213 -0.111827763005 -973.554377999527 -0.005514336315 -973.555226782624 -0.000848783096 -973.555465254002 -0.000238471378 -973.555472129642 -0.000006875640 -973.555951775295 -0.000479645653 -973.555952054491 -0.000000279196 -973.555952073958 -0.000000019467 -973.555952190743 -0.000000116785 -973.555952219443 -0.000000028700 -973.555952221102 -0.000000001660 -973.555952221219 -0.000000000117 -973.555952221240 -0.000000000020 -973.555952221250 -0.000000000010 -973.555952221 18 9.706470272542e+02 -4.481731234587e+03 1.438805970614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99411703e-01 -2.45979865e-02 -1.30026022e-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 16 7 7 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 0.008355322 0.003950835 -0.063416907 0.007751693 0.002153360 -0.030009594 -0.018884672 0.001129628 0.014337299 0.011723687 -0.000361057 0.006373852 -0.026260207 -0.002738056 0.022106730 0.022399634 0.001007286 0.013543040 -0.007502815 -0.008488018 0.004838831 0.004650203 -0.014853210 -0.002919014 0.003532093 0.015385189 -0.001055885 -0.007879900 -0.001836411 0.031791470 -0.009305683 -0.000340211 0.003338785 -0.009341917 -0.000985024 0.003278909 0.002022492 -0.006660812 -0.002098298 0.001615243 0.006980389 -0.001196604 -0.010017656 -0.000617781 0.005205526 0.006422580 -0.000056046 0.003655773 -0.002776873 -0.004841762 -0.001978461 0.000979835 -0.002003224 -0.007342496 0.002085616 0.004783988 0.002417110 0.004203138 0.008386463 0.002267309 -0.003202283 -0.001516348 0.006755272 0.006619132 0.000685109 -0.007198025 -0.000216624 -0.006672085 -0.000326606 -0.000710909 0.006583244 0.000550990 0.007965215 -0.000803401 0.000580769 0.006319368 -0.001305942 -0.005464046 -0.003887878 -0.003428903 0.001558048 0.006163609 0.002480852 -0.005189641 -0.004215809 0.002976609 0.001997558 0.007802399 0.001456253 0.000669334 -0.006408031 -0.000450914 0.002928972 0.063416907 0.010748071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.578095909146 -973.578114763575 -0.000018854429 -973.578113913067 0.000000850509 -973.578115120768 -0.000001207701 -973.578115153358 -0.000000032590 -973.578115175677 -0.000000022319 -973.578115177070 -0.000000001393 -973.578115177084 -0.000000000014 -973.578115177102 -0.000000000017 -973.578115177 9 9.694895205951e+02 -4.436436242339e+03 1.416833140455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081950 -14.024502 -13.975926 -9.988955 -9.935746 -9.933878 -9.928059 -9.910525 -9.909450 -9.907114 -9.895933 -9.894607 -9.892756 -9.892556 -9.873211 -7.683158 -5.705948 -5.701955 -5.692508 -0.883397 -0.820112 -0.765683 -0.729427 -0.703641 -0.691482 -0.665921 -0.622740 -0.604669 -0.599411 -0.566922 -0.530185 -0.518207 -0.494537 -0.470129 -0.439724 -0.420145 -0.415634 -0.409427 -0.390504 -0.378334 -0.374548 -0.369210 -0.359798 -0.352069 -0.351418 -0.350038 -0.339578 -0.328236 -0.320395 -0.309474 -0.296311 -0.295298 -0.291129 -0.287420 -0.226459 -0.205377 -0.196020 -0.193377 -0.183961 -0.033080 -0.023119 -0.010599 0.003283 0.016870 0.067685 0.096431 0.101953 0.104130 0.106497 0.110705 0.124711 0.127510 0.136721 0.144190 0.148669 0.153929 0.158604 0.160432 0.167568 0.174783 0.178773 0.187744 0.191707 0.194716 0.206412 0.213282 0.215957 0.241450 0.243677 0.248525 0.253311 0.264901 0.273301 0.276219 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15.956020 15.954983 15.955359 18.392482 17.453115 17.459716 17.472758 1.877091 1.862834 1.551335 1.647500 1.499619 1.722666 1.688370 1.485601 1.523749 1.794362 1.547151 1.572551 1.421605 1.479818 1.380202 1.104204 1.236179 1.319329 1.202943 1.285550 1.224103 1.163353 1.248785 1.288682 1.215596 1.082860 1.288125 1.328703 1.287117 1.192441 1.233656 1.239130 1.304476 1.511769 1.536544 1.389481 1.205595 1.843997 1.884636 1.630860 1.531196 1.432472 1.875711 1.867700 2.392405 1.420147 1.238515 1.465923 1.266463 1.153724 1.144202 1.289423 1.121009 1.326255 1.102062 1.093961 1.266921 1.250281 1.175252 1.101338 1.245910 1.104450 1.196954 1.239336 1.247903 1.270298 1.832690 1.475372 1.310262 1.274255 1.121685 1.207650 1.399076 1.511724 1.369429 1.691311 1.375867 1.354256 1.442023 1.506866 1.436472 1.349996 1.560155 1.963069 1.856156 1.858189 1.937416 2.395254 1.600641 1.716008 1.979153 1.969828 2.221663 1.853656 1.787325 1.750077 2.410995 2.423375 2.242175 1.958037 1.791826 1.900156 2.252764 1.802030 2.724646 2.623595 2.220772 2.232781 2.399753 2.596962 3.485578 2.194718 2.246770 2.113693 2.545682 2.431790 2.243167 2.252674 2.385940 2.491154 2.888073 2.692056 2.772967 2.858015 3.011325 3.015385 3.075014 3.053779 3.117740 3.020906 2.820556 2.908502 2.688201 2.654599 2.630015 2.596280 2.610596 2.675362 2.732998 2.696852 2.636140 2.932425 2.603509 2.927019 2.751805 2.658139 2.649916 2.736336 2.712198 3.209338 3.585860 3.951050 13.842896 13.880697 13.881001 29.765335 57.410589 57.401110 57.411410 57.410032 57.398325 57.410147 57.389704 57.384695 57.395574 57.394919 57.390837 57.383463 80.070640 80.069761 495.235668 9.694895205951D+02 PT5788.700S 2017-04-14T01:43:44.000+02:00 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 S N N 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 0.230183 -0.420766 0.044875 -0.386450 0.035143 -0.707388 -0.464650 0.421561 0.423344 -0.250637 -0.461918 -0.461753 -0.818569 -0.818175 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22733 0.97801 1.00783 1.07735 0.83548 1.78942 1.80863 1.79706 0.21222 0.20989 0.21165 0.58406 0.82262 0.67485 0.35717 0.91000 0.64813 1.15909 0.83119 0.81254 0.76543 0.94140 1.18065 1.00333 0.08725 0.45154 0.21873 1.15960 0.83054 0.87042 0.69170 1.04156 0.96079 0.96123 0.16364 0.27552 0.02896 1.17427 0.81430 0.72389 0.60144 0.89319 0.91791 0.85394 0.14822 0.17395 0.05417 1.17436 0.81388 0.75383 0.41585 0.79984 0.93323 0.83815 0.03720 -0.04435 0.15369 1.17436 0.81422 0.72015 0.76980 0.83896 0.93880 0.85182 0.17598 0.26654 0.10382 1.17432 0.81428 0.73290 0.63787 0.80267 0.92484 0.90785 0.10942 0.17720 0.16216 1.17440 0.81393 0.75624 0.38322 0.90359 0.87828 0.79720 -0.09700 -0.13223 0.18059 1.17442 0.81390 0.76019 0.38770 0.89158 0.88964 0.79053 -0.06552 -0.13491 0.12298 1.17455 0.81422 0.77200 0.45328 0.82921 0.81013 0.86868 0.09872 0.21167 0.10825 1.17439 0.81407 0.75140 0.54934 0.89427 0.91931 0.80174 0.11173 0.18667 0.22007 1.17439 0.81407 0.75198 0.54836 0.89279 0.92073 0.80039 0.09456 0.18493 0.23702 1.17419 0.81431 0.72137 0.73356 0.93339 0.88561 0.91128 0.26049 0.18410 0.21909 1.17418 0.81427 0.72197 0.73541 0.92780 0.87448 0.93496 0.21729 0.17828 0.24482 1.17441 0.81415 0.75499 0.51793 0.91234 0.90273 0.79187 0.15655 -0.00645 0.21576 0.51016 0.27967 0.51005 0.25407 0.51107 0.22456 0.51069 0.22624 0.51178 0.28047 0.51498 0.25763 0.49463 0.19457 0.51682 0.25275 0.51668 0.25329 0.50696 0.24398 0.50894 0.26794 0.51150 0.25587 0.50765 0.26455 0.51258 0.27406 0.50228 0.22298 0.51639 0.26066 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 S N N 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 0.107232 -0.451143 0.016044 -0.355283 0.124316 -0.654438 -0.443514 0.341780 0.369491 -0.140721 -0.422990 -0.419215 -0.837392 -0.823457 -0.234266 0.210162 0.235881 0.264374 0.263071 0.207750 0.227393 0.310805 0.230427 0.230027 0.249058 0.223119 0.232627 0.227802 0.213361 0.274748 0.222953 0.00000 6.68519199e-01 -1.13279717e-01 7.68238977e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6992 -0.2879 0.1953 1.7345 -82.6634 -92.6445 -99.0256 3.3179 3.9347 3.1081 8.7811 -1.2000 -7.5811 3.3179 3.9347 3.1081 -25.2638 15.2969 30.7727 -37.2550 8.6986 41.6335 -23.0997 3.7325 11.7658 -5.4024 -3682.3069 -937.7529 -653.0817 -45.4859 32.6250 -65.8104 -134.6696 111.6143 -132.0345 -805.6653 -812.4660 -274.8208 -32.2519 26.9376 -31.0718 0 -973.5781152 6.067E-9 3.054E-5 6.528513,-0.8921507,-5.6363623,2.4667655,2.9253198,2.3108161 C01 [X(C12H16N2S1)] 0.6685192 -0.1132797 0.0768239 @ 0.000008570 -0.000012188 0.000008191 0.000070157 -0.000112827 0.000152799 0.000001432 -0.000008272 0.000041026 -0.000053912 0.000011259 -0.000004974 0.000014509 0.000080141 -0.000038273 0.000015851 0.000002844 0.000001177 0.000033795 -0.000025664 -0.000037781 -0.000006347 -0.000018120 0.000002168 0.000028025 -0.000030225 -0.000020041 -0.000073545 0.000036713 -0.000098602 -0.000004334 -0.000000121 0.000000374 -0.000000779 -0.000003010 0.000005634 -0.000018780 -0.000015120 0.000005290 -0.000021502 0.000015507 0.000015318 -0.000009567 0.000005746 0.000004712 0.000001224 -0.000000055 0.000010398 0.000010483 -0.000000369 -0.000014220 -0.000005044 -0.000018150 -0.000013953 0.000001953 -0.000011921 -0.000005935 -0.000001834 -0.000000546 -0.000008633 0.000006769 0.000004344 0.000006570 -0.000021172 0.000056655 -0.000025892 -0.000004436 0.000006028 0.000003734 0.000004487 0.000007996 0.000004515 -0.000002756 0.000006081 0.000009131 -0.000012891 0.000000154 0.000005241 -0.000001552 0.000003897 0.000014925 0.000020364 0.000000103 0.000001674 -0.000000293 -0.000006972 -0.000020941 0.000017835 0.000014477 -0.000015225 0.000003288 0.000011612 0.000011593 204.20679999999993 AuxInfo=1/0/N:13,14,15,4,11,12,7,6,8,9,5,10,3,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2/rA:31SNN2CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s2;s1s4;s3s4;s5;s5;s1s2s3;s8;s9;s8;s9;s11s12;s4;s4;s6;s6;s7;s7;s2;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000005707 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 0 1 AuxInfo=1/0/N:13,14,15,4,11,12,7,6,8,9,5,10,3,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2/rA:31SNN2CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s2;s1s4;s3s4;s5;s5;s1s2s3;s8;s9;s8;s9;s11s12;s4;s4;s6;s6;s7;s7;s2;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17353.inp" -scrdir="/scratch/" chk=000005707-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 000005707 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 14 14 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 31.9720718 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 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 0 2 2 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 (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| 0.000200 0.000054 0.105214 0.027353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.531917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.5354842762 190 436 190 59 59 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 31 31 31 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 0 204.20679999999993 AuxInfo=1/0/N:13,14,15,4,11,12,7,6,8,9,5,10,3,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2/rA:31SNN2CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s2;s1s4;s3s4;s5;s5;s1s2s3;s8;s9;s8;s9;s11s12;s4;s4;s6;s6;s7;s7;s2;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.695975 0.000000 2.878908 2.372849 0.000000 2.845044 4.311239 2.558247 0.000000 4.111779 1.440244 2.970620 5.306129 0.000000 1.899547 4.131234 3.077324 1.536285 5.395497 0.000000 3.295693 3.750182 1.473430 1.545907 4.441599 2.561798 0.000000 4.947812 2.453875 4.046735 6.182969 1.427881 6.347871 5.459878 0.000000 4.982925 2.492378 3.290902 5.828556 1.424913 6.002952 4.668071 2.487593 0.000000 1.904138 1.396967 1.290912 2.936309 2.529383 2.868485 2.446177 3.576429 3.251489 0.000000 6.323290 3.746313 5.075830 7.348264 2.445622 7.639303 6.462459 1.414582 2.849760 4.823390 0.000000 6.347644 3.767679 4.496419 7.048428 2.436676 7.354878 5.809729 2.834869 1.417405 4.585528 2.441705 0.000000 4.753923 2.872386 4.569571 6.214956 2.561489 6.281734 5.851144 1.519248 3.878103 3.868200 2.548828 4.354092 0.000000 4.860002 2.957477 3.133567 5.520376 2.564841 5.585184 4.271763 3.879761 1.512991 3.264224 4.361960 2.542946 5.124819 0.000000 6.922430 4.261294 5.262715 7.727170 2.822073 8.079220 6.613050 2.456560 2.466101 5.235235 1.411949 1.410831 3.849663 3.847683 0.000000 3.822829 5.390231 3.477693 1.107944 6.342026 2.163977 2.168565 7.236615 6.758059 4.002524 8.355697 7.942154 7.289980 6.331596 8.668908 0.000000 3.010649 4.355064 2.868650 1.106193 5.296250 2.172120 2.186838 5.939172 6.017073 3.116634 7.109553 7.162981 5.762717 5.981067 7.650358 1.786245 0.000000 2.423785 4.953662 4.097915 2.200274 6.274105 1.101827 3.528507 7.109627 6.997134 3.786342 8.445646 8.347950 6.844300 6.644384 8.994832 2.524597 2.522605 0.000000 2.471233 4.493200 3.384622 2.196210 5.723613 1.102918 2.812113 6.838751 6.116059 3.271271 8.084839 7.490439 6.951953 5.433451 8.370859 2.542409 3.101559 1.797388 0.000000 3.774760 4.274198 2.110044 2.181284 4.945025 2.847213 1.111207 6.123464 4.911660 3.026340 7.070843 6.061405 6.666551 4.173319 7.045265 2.463847 3.096851 3.847333 2.651510 0.000000 4.262906 4.410117 2.085882 2.178555 4.840832 3.508822 1.105966 5.713875 4.986724 3.240996 6.561245 5.935775 6.146725 4.729461 6.657201 2.498698 2.494661 4.357608 3.827794 1.773896 0.000000 2.603685 1.022862 3.237890 4.780380 2.105510 4.346833 4.497087 2.708560 3.276828 2.055143 4.066321 4.458195 2.690801 3.780731 4.779895 5.876463 4.740375 5.003142 4.764119 5.039190 5.224960 0.000000 7.080813 4.622554 5.987073 8.126554 3.438943 8.442674 7.334049 2.171464 3.946198 5.698855 1.096441 3.436745 2.744643 5.458284 2.179263 9.135179 7.772001 9.179623 8.969438 8.018170 7.375113 4.804579 0.000000 7.122864 4.655063 5.105036 7.648229 3.428911 7.986863 6.297595 3.931302 2.169002 5.343025 3.435477 1.096471 5.450539 2.730954 2.176046 8.463103 7.867789 9.025166 8.004398 6.389587 6.374572 5.387347 4.343161 0.000000 4.136062 2.755638 4.036557 5.357559 2.828575 5.514127 5.158650 2.180544 4.197619 3.381755 3.330005 4.863528 1.105589 5.281510 4.529993 6.408184 4.795699 6.011391 6.292788 6.072162 5.426368 2.648187 3.592132 5.940742 0.000000 4.615825 2.969912 5.017861 6.533813 2.963965 6.337572 6.303633 2.194814 4.293272 4.078779 3.243612 4.887701 1.109266 5.406597 4.480425 7.632736 6.140960 6.822415 6.964900 7.053119 6.759045 2.417517 3.434306 5.962937 1.780758 0.000000 5.783209 3.956736 5.507832 7.098865 3.469532 7.261562 6.744092 2.170493 4.654769 4.909932 2.641066 4.855306 1.102909 6.013578 4.048330 8.144721 6.546539 7.777279 7.982374 7.606107 6.921703 3.783813 2.376391 5.931440 1.788980 1.778099 0.000000 4.335820 2.741533 3.291213 5.434131 2.791188 5.194779 4.398531 4.161037 2.171328 3.076913 4.858988 3.353108 5.214568 1.105717 4.545531 6.274408 5.961239 6.204589 4.952943 4.239427 5.077885 3.367420 5.933028 3.632156 5.363592 5.277816 6.195344 0.000000 5.916285 4.022700 4.135486 6.472768 3.465059 6.560141 5.149168 4.644560 2.170167 4.359738 4.856603 2.647715 5.999318 1.103507 4.048786 7.207171 6.987767 7.631560 6.305352 4.908017 5.519891 4.795713 5.930907 2.384252 6.255479 6.283038 6.813626 1.795913 0.000000 4.601109 3.123844 2.434759 4.719102 2.968772 4.978097 3.353098 4.301065 2.158360 2.954629 4.877653 3.184030 5.437601 1.105651 4.434533 5.437010 5.250692 6.071279 4.813791 3.181897 3.744590 4.065038 5.956895 3.352382 5.378378 5.829406 6.339657 1.772140 1.800704 0.000000 8.015665 5.356959 6.268439 8.730557 3.917782 9.142588 7.570405 3.447730 3.455372 6.312497 2.178545 2.177849 4.726043 4.719712 1.095718 9.641794 8.638724 10.065365 9.424802 7.979122 7.528493 5.856611 2.511590 2.507540 5.448362 5.364248 4.731983 5.471968 4.729650 5.305298 0.000000 C12H16N2S 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 0 204.20679999999993 AuxInfo=1/0/N:13,14,15,4,11,12,7,6,8,9,5,10,3,2,1/E:(1,2)(5,6)(9,10)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.2/rA:31SNN2CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s2;s1s4;s3s4;s5;s5;s1s2s3;s8;s9;s8;s9;s11s12;s4;s4;s6;s6;s7;s7;s2;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0302158 0.3156147 0.2765764 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= 8001 NPrTT= 39702 LenC2= 7363 LenP2D= 24019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.00D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -973.262385487850 -973.082685666622 0.179699821228 -973.412292456009 -0.329606789387 -973.494781394180 -0.082488938171 -973.571287834922 -0.076506440741 -973.577356543595 -0.006068708674 -973.577947141851 -0.000590598256 -973.578111221503 -0.000164079652 -973.578120650786 -0.000009429283 -973.578074972017 0.000045678768 -973.578073818827 0.000001153190 -973.578075502034 -0.000001683207 -973.578075530754 -0.000000028719 -973.578075590371 -0.000000059618 -973.578075594134 -0.000000003763 -973.578075594272 -0.000000000137 -973.578075594302 -0.000000000030 -973.578075594310 -0.000000000008 -973.578075594 18 9.694896937822e+02 -4.436436733796e+03 1.416833480143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122597. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 3.38D+02 9.59D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.13D+02 1.79D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 3.72D-01 4.64D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.90D-04 1.16D-03. 57 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.21D-08 8.85D-06. 3 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 8.23D-13 1.38D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 4.77D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.807 -2.042 159.234 9.856 -3.978 109.268 352.287 -9.101 320.278 31.697 -30.228 203.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1757.200S 2017-04-14T01:52:05.000+02:00 -88.08195 -14.02450 -13.97592 -9.98896 -9.93574 -9.93388 -9.92806 -9.91052 -9.90945 -9.90711 -9.89593 -9.89460 -9.89275 -9.89255 -9.87320 -7.68316 -5.70595 -5.70195 -5.69251 -0.88339 -0.82011 -0.76568 -0.72943 -0.70364 -0.69148 -0.66592 -0.62274 -0.60466 -0.59941 -0.56692 -0.53018 -0.51820 -0.49454 -0.47013 -0.43972 -0.42014 -0.41563 -0.40942 -0.39051 -0.37833 -0.37454 -0.36921 -0.35980 -0.35207 -0.35141 -0.35003 -0.33958 -0.32824 -0.32039 -0.30947 -0.29631 -0.29529 -0.29113 -0.28742 -0.22646 -0.20537 -0.19602 -0.19337 -0.18395 -0.03308 -0.02311 -0.01060 0.00329 0.01687 0.06768 0.09644 0.10195 0.10414 0.10650 0.11071 0.12471 0.12751 0.13673 0.14420 0.14867 0.15394 0.15860 0.16044 0.16757 0.17479 0.17878 0.18775 0.19171 0.19471 0.20641 0.21328 0.21595 0.24146 0.24368 0.24852 0.25332 0.26490 0.27331 0.27622 0.27947 0.28926 0.30198 0.30441 0.31100 0.31928 0.32420 0.32780 0.35732 0.36304 0.36990 0.37851 0.38295 0.39309 0.40115 0.40574 0.41082 0.41193 0.42300 0.42507 0.43831 0.44426 0.44895 0.45788 0.46519 0.46888 0.49032 0.49650 0.53015 0.54386 0.55123 0.57337 0.59242 0.62107 0.62828 0.63792 0.63994 0.66210 0.67676 0.70604 0.71273 0.75374 0.77600 0.78224 0.79935 0.84533 0.85306 0.89385 0.90101 0.92280 0.94611 0.94904 0.95993 0.97126 0.97850 0.99427 1.03261 1.05828 1.07839 1.08705 1.09863 1.10302 1.10431 1.11816 1.13835 1.15633 1.17205 1.19138 1.20722 1.22584 1.26293 1.27522 1.32477 1.35980 1.44467 1.46520 1.53522 5.13749 5.15206 5.22510 7.43924 22.31735 22.44154 22.49669 22.56369 22.58805 22.60339 22.62936 22.63625 22.65759 22.69409 22.70391 22.80503 31.52119 31.56444 191.69339 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 S N N 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 0.107323 -0.451091 0.016075 -0.355318 0.124313 -0.654338 -0.443472 0.341949 0.369513 -0.140954 -0.423065 -0.419292 -0.837402 -0.823422 -0.234307 0.210170 0.235873 0.264362 0.263040 0.207739 0.227399 0.310778 0.230436 0.230031 0.249063 0.223104 0.232617 0.227789 0.213358 0.274751 0.222978 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 S N N C C C C C C C C C C C C 0.107323 -0.140313 0.016075 0.090725 0.124313 -0.126936 -0.008334 0.341949 0.369513 -0.140954 -0.192629 -0.189261 -0.132618 -0.107524 -0.011329 0.00000 -6.58592324e-01 7.97318802e-02 1.60357145e-01 2.17807111e+02 -2.04205014e+00 1.59234461e+02 9.85582965e+00 -3.97795174e+00 1.09267637e+02 -15.5805 -5.8309 0.0012 0.0021 0.0022 2.3098 33.6980 38.6861 47.1668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2151 38.6189 46.9605 70.1388 136.0896 155.3939 165.3464 184.0415 212.9032 227.7470 262.7251 289.2537 313.3227 322.5446 361.4961 407.5798 447.0811 486.4134 504.7527 512.5603 515.5390 537.4352 567.0289 579.8119 618.6296 673.7162 699.8667 766.3959 777.6237 808.4899 844.9892 872.9315 896.0007 901.6454 927.0174 971.6309 978.4627 987.2622 1036.5648 1039.2528 1043.9398 1050.8428 1069.0029 1096.4445 1153.9789 1162.1793 1176.3929 1195.6006 1243.2908 1259.5218 1264.7308 1285.2768 1290.5436 1339.8716 1352.8463 1366.7877 1391.0473 1398.4244 1436.4291 1442.2796 1445.4752 1449.7113 1453.4696 1468.8267 1469.7493 1478.8601 1486.5143 1494.5429 1602.5844 1605.1534 1689.2744 2953.9221 2962.0418 2975.9113 2987.7615 3025.0676 3027.5058 3041.4567 3055.7614 3056.8888 3087.0086 3088.4880 3103.4450 3118.8871 3128.8662 3154.7465 3519.6813 2.8417 6.5379 3.4334 3.9001 2.5273 1.1933 1.0639 3.6426 4.9222 2.8252 3.8377 2.0567 2.6443 3.0207 5.9871 3.5481 1.6233 2.2015 4.7190 4.1137 3.1655 5.6692 3.4135 4.5662 5.1094 5.2355 3.7733 3.8107 1.2762 4.6773 1.5023 2.7112 1.3127 2.8160 2.3782 1.3920 2.6891 1.5887 1.5786 1.7045 1.6707 1.5686 2.1299 1.7500 1.2609 2.3593 1.1693 1.7711 2.6956 1.6360 1.3760 2.4219 1.2285 1.3494 1.3193 6.2971 1.2394 1.2586 1.9504 1.0856 1.0959 1.3084 1.4895 1.1056 1.1188 1.3043 1.2587 1.4519 6.0323 6.1003 7.6964 1.0675 1.0422 1.0360 1.0616 1.0825 1.0713 1.0918 1.0987 1.0965 1.0999 1.0985 1.1079 1.0855 1.0919 1.0994 1.0757 0.0018 0.0057 0.0045 0.0113 0.0276 0.0170 0.0171 0.0727 0.1315 0.0863 0.1561 0.1014 0.1530 0.1852 0.4610 0.3473 0.1912 0.3069 0.7084 0.6368 0.4957 0.9648 0.6466 0.9044 1.1521 1.4001 1.0889 1.3188 0.4547 1.8014 0.6320 1.2172 0.6209 1.3488 1.2041 0.7743 1.5169 0.9123 0.9994 1.0847 1.0727 1.0206 1.4341 1.2395 0.9893 1.8775 0.9534 1.4916 2.4550 1.5292 1.2968 2.3572 1.2055 1.4273 1.4226 6.9309 1.4130 1.4502 2.3711 1.3305 1.3491 1.6202 1.8540 1.4054 1.4239 1.6806 1.6387 1.9107 9.1281 9.2604 12.9401 5.4882 5.3872 5.4058 5.5833 5.8367 5.7853 5.9504 6.0446 6.0368 6.1755 6.1736 6.2872 6.2210 6.2979 6.4468 7.8512 2.9433 0.0302 0.6066 0.1711 2.0110 0.6902 1.1411 3.1919 4.1205 0.6922 5.4677 1.4304 2.7248 10.9616 11.1447 3.9853 54.2371 46.3877 13.2837 12.6874 3.2704 1.6501 9.6007 4.9651 2.7542 23.0022 11.4222 2.9026 52.3119 23.5823 5.3979 10.6634 0.7127 30.7738 16.3234 8.8537 111.7626 0.3459 8.9593 7.1319 7.8613 10.9976 6.7461 34.2774 2.0537 6.5333 1.9235 1.2160 72.7068 2.0702 10.2283 43.2423 27.8284 18.1430 28.7590 22.9435 22.1735 10.4743 2.1379 16.0855 4.4834 51.3579 26.1993 9.1972 18.5713 133.6000 63.1636 73.4081 9.1570 3.2870 276.1298 58.9610 33.5479 28.7620 31.0857 40.8850 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