Gaussian 09 GINC-KIMIK2027 CBGUSER 000263630 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.2107999999999 0 1 AuxInfo=1/0/N:15,13,14,8,7,11,12,6,5,10,4,3,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.2/rA:30SN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19801.inp" -scrdir="/scratch/" chk=000263630.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 000263630 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 32 14 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 31.9720718 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 3 9 4 9 4 5 16 6 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 13 26 14 27 15 28 15 29 30 1.8472 1.816 1.486 1.2815 1.5561 1.5245 1.1102 1.5379 1.1303 1.5333 1.1117 1.1078 1.5298 1.1079 1.1112 1.5323 1.1062 1.1061 1.106 1.1084 1.4626 1.4055 1.4044 1.3968 1.091 1.3971 1.0908 1.3987 1.089 1.3989 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 1 1 2 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 4 5 16 5 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 2 10 10 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 91.1674 115.1589 103.4874 107.0618 108.6713 116.2429 109.967 110.8896 110.0137 110.608 105.5321 115.1695 107.9112 107.0802 111.8295 110.7719 109.932 108.5203 110.1598 105.4253 114.0563 108.5103 108.8032 109.5504 109.6157 105.9867 109.7278 109.8142 110.5483 110.2889 110.3948 106.011 110.6429 109.8734 109.7425 110.405 110.0089 106.067 114.269 116.8902 128.8402 119.5312 120.3834 120.0854 119.7915 119.7591 120.4482 119.6706 120.4777 119.8509 120.1357 119.8244 120.0397 120.2619 119.7594 119.9787 120.0533 119.9813 119.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 9 9 9 4 4 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 2 2 2 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 9 9 4 4 4 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 16 2 10 3 6 17 1 10 2 6 17 2 6 17 2 6 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 19.9033 -103.4132 136.7576 -11.4432 168.2968 18.9976 147.3534 -97.1668 -2.5888 177.7089 -24.8783 -150.6851 89.7815 92.1634 -33.6434 -153.1768 -140.8173 93.3759 -26.1575 159.02 37.8285 -78.2845 43.9763 -77.2152 166.6717 -82.5834 156.225 40.112 -87.8409 149.7532 34.8676 37.6593 -84.7467 160.3677 157.6508 35.2449 -79.6407 -58.3306 -179.7139 63.6606 64.1555 -57.2278 -173.8533 179.1038 57.7205 -58.905 -52.6561 -174.8201 68.9233 69.1784 -52.9856 -169.2422 -174.9199 62.9161 -53.3405 62.9484 -175.1995 -58.4739 -175.9539 -54.1019 62.6238 -59.1344 62.7177 179.4433 -136.9018 43.0067 42.7939 -137.2976 179.451 -0.9523 -0.4578 179.1389 -179.5917 0.7351 0.3163 -179.3569 0.2417 -179.914 -179.3522 0.4921 0.0413 -179.9682 179.7165 -0.293 0.115 -179.9874 -179.729 0.1687 -0.2576 179.8447 179.752 -0.1457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7092 LenP2D= 23369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.97D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00504 0.00569 0.00639 0.01799 0.01895 0.01973 0.02038 0.02067 0.02098 0.02101 0.02106 0.02115 0.02118 0.02150 0.02260 0.02890 0.03585 0.03828 0.04189 0.04399 0.04594 0.04823 0.04992 0.05344 0.05650 0.05984 0.06112 0.07463 0.07776 0.07953 0.07979 0.08232 0.08334 0.08392 0.09801 0.11938 0.12440 0.14353 0.15398 0.15990 0.16000 0.16002 0.16015 0.17093 0.17270 0.20123 0.21966 0.22003 0.22258 0.23464 0.23895 0.24937 0.25305 0.26080 0.27707 0.28174 0.28633 0.29114 0.30215 0.30691 0.32445 0.32506 0.32629 0.32792 0.32829 0.32876 0.33008 0.33025 0.33036 0.34336 0.34704 0.34738 0.34924 0.34931 0.34980 0.37065 0.41485 0.41654 0.44837 0.45611 0.45836 0.47024 0.67565 RFO step: Lambda=-8.75374084D-08. 1 2 0.00037351 0.00000015 0.00000016 0.00000015 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 A57 A58 A59 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 3.61673 3.57190 2.82288 2.46256 2.94672 2.91644 2.08543 2.91957 2.10320 2.92743 2.09153 2.08960 2.91777 2.09523 2.08905 2.92062 2.09122 2.09767 2.09131 2.09450 2.79226 2.69018 2.68313 2.66162 2.06825 2.66731 2.07134 2.67710 2.07050 2.67174 2.07012 2.07072 1.50372 1.96949 1.79916 1.92027 1.86945 1.98248 1.93295 1.95037 1.89197 1.96487 1.84347 1.97785 1.88637 1.89302 1.94828 1.90439 1.91089 1.89777 1.93317 1.86731 1.97444 1.88905 1.88454 1.90538 1.93602 1.87104 1.92452 1.90779 1.92081 1.93213 1.91340 1.86433 1.92923 1.91485 1.90898 1.93071 1.90990 1.86910 2.02109 2.08329 2.17870 2.07971 2.12337 2.08010 2.09932 2.06588 2.11799 2.10077 2.08891 2.09345 2.09878 2.09093 2.09347 2.09756 2.09041 2.09521 2.08984 2.09692 2.09642 0.50881 -1.61112 2.54876 -0.27382 2.88238 0.51636 2.71849 -1.50189 -0.09075 3.03534 -0.67020 -2.86475 1.31996 1.40702 -0.78752 -2.88600 -2.66464 1.42400 -0.67448 2.88666 0.78873 -1.24956 0.88017 -1.21776 3.02713 -1.32217 2.86308 0.82479 -1.32938 2.84006 0.82004 0.82568 -1.28807 2.97510 2.92037 0.80663 -1.21339 -1.00647 -3.13432 1.10652 1.09535 -1.03250 -3.07484 -3.14069 1.01465 -1.02770 -0.95557 -3.08938 1.14844 1.14892 -0.98490 -3.03026 -3.07627 1.07310 -0.97226 1.03949 -3.11920 -1.06396 -3.13030 -1.00581 1.04943 -1.07792 1.04657 3.10181 3.01001 -0.12694 -0.11557 3.03067 -3.13755 0.00313 -0.00049 3.14019 3.13395 -0.01827 -0.00300 3.12797 0.00327 -3.14125 -3.13738 0.00128 0.00371 -3.14139 -3.12723 0.01085 -0.00257 3.13914 -3.14123 0.00048 -0.00092 3.14056 -3.13899 0.00249 -0.00005 -0.00004 0.00005 0.00010 0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00006 0.00003 -0.00010 -0.00004 0.00007 0.00005 -0.00001 0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00004 -0.00002 0.00000 0.00006 -0.00004 0.00000 0.00000 0.00001 -0.00005 0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00010 -0.00001 0.00003 -0.00043 -0.00008 -0.00010 -0.00008 0.00003 0.00052 0.00011 0.00010 0.00006 0.00004 0.00003 -0.00001 0.00012 0.00011 0.00007 0.00002 0.00008 0.00004 0.00001 0.00007 0.00004 -0.00010 -0.00004 -0.00008 -0.00008 -0.00005 -0.00002 -0.00008 -0.00005 -0.00002 -0.00006 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00006 -0.00004 -0.00004 -0.00008 -0.00007 -0.00001 0.00004 0.00003 -0.00002 0.00004 0.00003 -0.00002 0.00003 0.00002 0.00042 0.00028 -0.00008 -0.00022 -0.00009 -0.00013 0.00004 0.00000 0.00008 0.00001 -0.00005 -0.00013 -0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00002 0.00012 0.00006 0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00004 -0.00041 -0.00022 0.00009 0.00015 0.00010 0.00003 0.00000 -0.00006 0.00006 -0.00005 0.00005 -0.00005 0.00011 0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00018 0.00015 -0.00016 0.00014 -0.00006 0.00000 -0.00004 -0.00017 0.00004 -0.00002 -0.00003 0.00006 0.00013 -0.00010 0.00004 0.00013 -0.00003 -0.00005 0.00001 0.00006 -0.00024 0.00009 0.00006 0.00005 -0.00003 -0.00001 0.00011 0.00001 -0.00008 -0.00003 0.00000 0.00003 0.00007 -0.00009 -0.00003 -0.00004 0.00005 0.00012 0.00011 -0.00023 0.00006 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00014 -0.00008 -0.00002 0.00052 0.00040 0.00046 0.00032 0.00048 -0.00071 -0.00058 -0.00014 -0.00004 -0.00022 -0.00027 -0.00017 -0.00035 -0.00037 -0.00027 -0.00045 0.00038 0.00045 0.00034 0.00034 0.00041 0.00030 0.00042 0.00049 0.00038 0.00010 0.00015 0.00026 -0.00012 -0.00006 0.00005 0.00003 0.00008 0.00019 -0.00025 -0.00021 -0.00028 -0.00028 -0.00024 -0.00031 -0.00031 -0.00027 -0.00034 0.00021 0.00018 0.00013 -0.00001 -0.00004 -0.00009 0.00002 -0.00001 -0.00006 -0.00004 0.00006 0.00008 0.00004 0.00013 0.00015 -0.00003 0.00007 0.00009 0.00016 -0.00026 0.00003 -0.00039 -0.00068 -0.00045 -0.00028 -0.00004 0.00064 0.00023 0.00021 -0.00019 0.00016 0.00014 -0.00008 -0.00010 -0.00004 -0.00013 0.00037 0.00028 0.00002 -0.00011 0.00004 -0.00009 -0.00008 0.00005 0.00002 0.00015 -0.00033 -0.00016 0.00014 0.00017 0.00010 0.00002 0.00000 -0.00006 0.00007 -0.00006 0.00006 -0.00006 0.00015 0.00006 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00006 0.00000 -0.00003 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00012 0.00017 -0.00026 0.00010 0.00001 0.00005 -0.00005 -0.00016 0.00006 -0.00007 -0.00006 0.00007 0.00016 -0.00012 0.00004 0.00019 -0.00007 -0.00005 0.00002 0.00006 -0.00028 0.00014 0.00005 0.00006 -0.00005 -0.00003 0.00012 0.00003 -0.00010 -0.00002 0.00000 0.00007 0.00010 -0.00014 -0.00003 -0.00005 0.00005 0.00008 0.00014 -0.00021 0.00007 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00003 -0.00021 -0.00018 -0.00003 0.00055 -0.00003 0.00038 0.00022 0.00041 -0.00068 -0.00006 -0.00003 0.00006 -0.00016 -0.00023 -0.00014 -0.00036 -0.00026 -0.00017 -0.00039 0.00040 0.00053 0.00038 0.00035 0.00048 0.00033 0.00032 0.00045 0.00030 0.00002 0.00011 0.00024 -0.00020 -0.00011 0.00002 -0.00003 0.00006 0.00019 -0.00023 -0.00017 -0.00026 -0.00030 -0.00024 -0.00033 -0.00035 -0.00029 -0.00038 0.00025 0.00018 0.00014 -0.00003 -0.00010 -0.00014 -0.00002 -0.00009 -0.00013 -0.00005 0.00010 0.00011 0.00002 0.00017 0.00018 -0.00005 0.00009 0.00011 0.00058 0.00003 -0.00006 -0.00061 -0.00077 -0.00058 -0.00023 -0.00004 0.00072 0.00023 0.00016 -0.00032 0.00013 0.00012 -0.00007 -0.00008 0.00001 -0.00015 0.00049 0.00033 0.00004 -0.00010 0.00006 -0.00009 -0.00011 0.00003 0.00005 0.00019 3.61640 3.57174 2.82301 2.46272 2.94682 2.91646 2.08543 2.91950 2.10327 2.92737 2.09158 2.08954 2.91791 2.09528 2.08900 2.92061 2.09121 2.09767 2.09131 2.09448 2.79229 2.69017 2.68319 2.66162 2.06822 2.66725 2.07131 2.67705 2.07049 2.67175 2.07011 2.07072 1.50377 1.96937 1.79934 1.92001 1.86955 1.98248 1.93300 1.95032 1.89181 1.96493 1.84340 1.97779 1.88645 1.89318 1.94816 1.90444 1.91108 1.89770 1.93312 1.86732 1.97451 1.88877 1.88468 1.90543 1.93608 1.87099 1.92449 1.90791 1.92084 1.93203 1.91337 1.86433 1.92930 1.91495 1.90884 1.93068 1.90985 1.86915 2.02117 2.08343 2.17849 2.07978 2.12333 2.08006 2.09931 2.06588 2.11799 2.10080 2.08894 2.09339 2.09880 2.09091 2.09347 2.09755 2.09046 2.09517 2.08984 2.09696 2.09639 0.50860 -1.61130 2.54873 -0.27327 2.88235 0.51674 2.71871 -1.50148 -0.09143 3.03527 -0.67024 -2.86469 1.31980 1.40679 -0.78767 -2.88636 -2.66490 1.42383 -0.67486 2.88706 0.78926 -1.24918 0.88052 -1.21728 3.02747 -1.32185 2.86353 0.82509 -1.32936 2.84017 0.82028 0.82548 -1.28818 2.97513 2.92034 0.80668 -1.21320 -1.00670 -3.13449 1.10626 1.09506 -1.03274 -3.07517 -3.14104 1.01436 -1.02808 -0.95532 -3.08920 1.14858 1.14889 -0.98500 -3.03040 -3.07629 1.07301 -0.97239 1.03944 -3.11911 -1.06385 -3.13028 -1.00564 1.04961 -1.07797 1.04667 3.10192 3.01059 -0.12691 -0.11562 3.03006 -3.13833 0.00255 -0.00072 3.14015 3.13467 -0.01804 -0.00283 3.12765 0.00340 -3.14113 -3.13745 0.00120 0.00372 -3.14155 -3.12673 0.01119 -0.00252 3.13903 -3.14117 0.00039 -0.00103 3.14059 -3.13894 0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.001944 0.000374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324705e-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 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 3 9 4 9 4 5 16 6 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 13 26 14 27 15 28 15 29 30 1.9139 1.8902 1.4938 1.3031 1.5593 1.5433 1.1036 1.545 1.113 1.5491 1.1068 1.1058 1.544 1.1087 1.1055 1.5455 1.1066 1.11 1.1067 1.1084 1.4776 1.4236 1.4199 1.4085 1.0945 1.4115 1.0961 1.4167 1.0957 1.4138 1.0955 1.0958 -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 A57 A58 A59 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 1 1 2 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 4 5 16 5 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 2 10 10 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 86.1569 112.8432 103.0845 110.0233 107.1115 113.5875 110.7499 111.7481 108.4021 112.5785 105.623 113.3226 108.0812 108.462 111.6281 109.1137 109.4862 108.7339 110.7626 106.9889 113.1274 108.2347 107.9764 109.1702 110.9256 107.2025 110.2669 109.3086 110.0545 110.7029 109.6295 106.818 110.537 109.7129 109.3764 110.6218 109.4294 107.0915 115.8 119.3637 124.8305 119.1587 121.6601 119.1808 120.282 118.3659 121.3521 120.3655 119.6857 119.946 120.2511 119.8016 119.9471 120.1813 119.7718 120.0466 119.7388 120.1449 120.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 9 9 9 4 4 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 2 2 2 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 9 9 4 4 4 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 16 2 10 3 6 17 1 10 2 6 17 2 6 17 2 6 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 29.1526 -92.3104 146.0332 -15.6885 165.1483 29.5852 155.7578 -86.0521 -5.1994 173.9121 -38.3999 -164.1381 75.6282 80.6165 -45.1217 -165.3554 -152.6728 81.589 -38.6447 165.3937 45.1909 -71.5944 50.4302 -69.7727 173.442 -75.755 164.0422 47.2569 -76.168 162.7235 46.985 47.3078 -73.8008 170.4608 167.3248 46.2162 -69.5222 -57.6664 -179.5832 63.3991 62.7591 -59.1577 -176.1754 -179.9483 58.1349 -58.8828 -54.75 -177.0086 65.8007 65.8282 -56.4305 -173.6211 -176.2571 61.4842 -55.7064 59.5587 -178.7171 -60.9604 -179.3529 -57.6286 60.1281 -61.7601 59.9641 177.7209 172.4607 -7.2731 -6.6215 173.6448 -179.7685 0.1792 -0.0281 179.9196 179.562 -1.0468 -0.1717 179.2195 0.1874 -179.9804 -179.7588 0.0735 0.2127 -179.9886 -179.177 0.6218 -0.1472 179.8593 -179.9792 0.0273 -0.0527 179.9409 -179.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.2107999999999 AuxInfo=1/0/N:15,13,14,8,7,11,12,6,5,10,4,3,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.2/rA:30SN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.617788 0.000000 1.847199 2.492416 0.000000 2.678491 1.485952 1.556076 0.000000 2.718251 3.385871 1.524540 2.616019 0.000000 4.061804 2.486300 2.611870 1.537855 2.992827 0.000000 4.097578 3.957339 2.532529 2.976317 1.533308 2.518139 0.000000 4.424169 3.308480 2.964915 2.573603 2.506987 1.529833 1.532265 0.000000 1.815967 1.281454 2.616594 2.338638 3.476212 3.583891 4.463443 4.150120 0.000000 2.799924 2.476346 4.019487 3.765684 4.714624 4.899310 5.748955 5.369572 1.462620 0.000000 3.983927 3.075095 4.941647 4.496931 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3.650277 4.407185 4.172786 0.000000 2.914631 2.465960 4.030031 3.758083 4.596885 4.966890 5.681037 5.381558 1.477603 0.000000 4.232918 2.923690 5.045907 4.395662 5.560349 5.341685 6.395712 5.779225 2.501930 1.423581 0.000000 3.185149 3.738750 4.741682 4.846994 5.217659 6.156662 6.507036 6.469138 2.530149 1.419852 2.452259 0.000000 5.365019 4.330597 6.374510 5.799952 6.818684 6.733412 7.697643 7.101011 3.798297 2.456115 1.408468 2.826178 0.000000 4.587997 4.919526 6.140162 6.151237 6.546820 7.398563 7.794360 7.675853 3.819711 2.456513 2.827580 1.411481 2.448041 0.000000 5.514441 5.161125 6.843570 6.555245 7.249322 7.650345 8.323288 7.954638 4.317390 2.840026 2.449725 2.449019 1.416660 1.413826 0.000000 2.474618 3.396851 1.103564 2.206519 2.204947 3.035328 2.960490 3.578641 3.525428 4.949110 5.997256 5.568937 7.322022 6.979038 7.750561 0.000000 3.013627 2.089402 2.178872 1.112964 3.518163 2.171327 3.928907 3.510692 2.775094 4.114030 4.715273 5.166899 6.087188 6.444758 6.839369 2.397762 0.000000 2.869768 2.998656 2.173805 2.915779 1.106790 3.392700 2.173966 2.786193 2.974551 3.976558 4.881269 4.563381 6.050828 5.802323 6.450449 3.092416 3.938570 0.000000 3.119059 4.189773 2.177860 3.538469 1.105767 3.999264 2.199320 3.507446 4.092289 5.248491 6.350684 5.621547 7.538919 6.941077 7.800699 2.464608 4.323953 1.778452 0.000000 4.660728 3.444391 2.935028 2.165240 3.441123 1.108747 2.820294 2.176604 4.476206 5.865125 6.315606 6.996448 7.718068 8.286377 8.605512 2.966811 2.392088 4.103590 4.275697 0.000000 4.841664 2.660715 3.520417 2.159452 3.976507 1.105480 3.506976 2.196659 3.940439 5.074836 5.156428 6.391823 6.501525 7.520140 7.571777 4.014463 2.540622 4.187048 5.028730 1.782247 0.000000 5.004736 4.670896 3.509300 4.025911 2.181309 3.506835 1.106625 2.196026 5.154698 6.293131 6.975834 7.031486 8.197705 8.249528 8.775131 3.934157 5.004909 2.494426 2.518341 3.819121 4.362555 0.000000 4.667505 4.492765 2.837056 3.350679 2.193474 2.793770 1.110039 2.184831 5.087946 6.460865 7.228232 7.271229 8.571217 8.611341 9.194077 2.812695 4.053746 3.096659 2.536260 2.619503 3.820474 1.779786 0.000000 5.710403 4.201071 4.017110 3.525865 3.507790 2.182073 2.195032 1.106676 5.231595 6.402023 6.675440 7.530211 7.969954 8.701050 8.899172 4.453587 4.327800 3.789070 4.363652 2.486018 2.543701 2.531582 2.531719 0.000000 4.635622 2.970678 3.359076 2.870053 2.781414 2.178990 2.180999 1.108363 3.856098 4.844528 5.102515 5.945562 6.343779 7.042579 7.218440 4.181689 3.902120 2.569180 3.794557 3.089633 2.502617 2.530082 3.098469 1.781626 0.000000 4.559273 2.579154 4.976653 4.030753 5.507884 4.740804 6.103491 5.254211 2.683533 2.169085 1.094471 3.435051 2.187636 3.921839 3.450147 5.918459 4.340820 4.910145 6.426234 5.725781 4.372323 6.721999 6.909867 6.048347 4.588130 0.000000 2.687971 4.053015 4.442837 4.885256 4.899457 6.269910 6.326387 6.540212 2.755309 2.181497 3.446299 1.096106 3.922227 2.176771 3.441350 5.153453 5.197752 4.352262 5.105219 7.009649 6.678640 6.838529 7.009706 7.635476 6.139142 4.338374 0.000000 6.348667 4.990152 7.208813 6.470603 7.632878 7.246815 8.372895 7.618638 4.672766 3.447656 2.172142 3.921841 1.095662 3.441106 2.181077 8.165110 6.735357 6.857765 8.421013 8.245017 6.863929 8.853402 9.259862 8.393889 6.814395 2.522510 5.017885 0.000000 5.152441 5.878354 6.835493 7.021093 7.194696 8.317043 8.527267 8.548865 4.701801 3.446831 3.923039 2.174362 3.442041 1.095460 2.179428 7.610588 7.300651 6.461948 7.449244 9.170225 8.511555 8.935194 9.322753 9.594323 7.937639 5.017271 2.502607 4.348039 0.000000 6.570863 6.235522 7.934204 7.642947 8.306120 8.712374 9.373945 8.990702 5.413143 3.935804 3.442056 3.441866 2.183299 2.180439 1.095778 8.838014 7.912392 7.475113 8.832694 9.678257 8.592419 9.785258 10.264319 9.912372 8.214137 4.358242 4.346076 2.513903 2.512142 0.000000 1.2091512 0.3030001 0.2702312 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7090 LenP2D= 23313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -956.046114811433 -956.010159343481 0.035955467952 -956.214561132938 -0.204401789457 -956.301532502540 -0.086971369602 -956.338395181305 -0.036862678765 -956.339693421976 -0.001298240670 -956.339797408750 -0.000103986775 -956.339820471522 -0.000023062771 -956.339823191349 -0.000002719827 -956.339972465516 -0.000149274167 -956.339972782633 -0.000000317117 -956.339972641035 0.000000141598 -956.339972888791 -0.000000247756 -956.339972909025 -0.000000020234 -956.339972910019 -0.000000000993 -956.339972910127 -0.000000000108 -956.339972910147 -0.000000000020 -956.339972910 17 9.529090488139e+02 -4.367522570223e+03 1.395837136021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61393529e-01 -4.46858020e-02 -1.80906991e-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 16 7 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 0.017087027 0.040282810 -0.012946240 -0.006536347 -0.027096816 0.011608723 -0.007710677 0.004573466 0.004422641 0.003195072 -0.001007168 0.017075619 -0.006166158 -0.003601436 -0.013524890 -0.004565615 -0.006851851 0.008949901 -0.005223821 -0.002452465 -0.006776493 -0.002899824 -0.006189626 -0.001862944 -0.003390160 0.008471233 -0.002141557 -0.006209916 -0.003794394 0.003691283 -0.004298836 -0.007649165 0.000988161 -0.000288783 0.007562481 -0.000298520 0.001926921 -0.009423095 -0.002071543 0.006271930 0.007965597 0.001055700 0.011047112 -0.001625332 -0.001661391 0.002580494 -0.003924892 -0.001605285 0.002894597 -0.003983926 -0.009251350 -0.000968642 0.000431083 0.003904778 0.000653259 0.000609425 0.001440770 -0.001558002 0.000792255 -0.001541394 0.000913971 0.005035264 -0.000355664 0.000328030 0.000379193 -0.001042268 -0.001294440 0.000621118 0.002565889 -0.000572798 -0.000430959 0.001139534 0.000729082 0.001238993 -0.001117223 -0.002691401 -0.000821827 0.000066850 -0.002188477 0.002569397 0.000754882 0.001431849 -0.004100838 -0.001268868 0.002982971 0.003192815 0.000587355 0.004521581 -0.000771340 -0.000786456 0.040282810 0.007308967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.354489973129 -956.354508439712 -0.000018466583 -956.354508264223 0.000000175489 -956.354508581618 -0.000000317395 -956.354508631273 -0.000000049655 -956.354508647853 -0.000000016580 -956.354508648079 -0.000000000226 -956.354508648131 -0.000000000052 -956.354508648150 -0.000000000020 -956.354508648 9 9.522807181473e+02 -4.346407450218e+03 1.385688246601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -88.081758 -13.994837 -9.965362 -9.938110 -9.937625 -9.926082 -9.913523 -9.912772 -9.911651 -9.910876 -9.909026 -9.896755 -9.895425 -9.894417 -9.890449 -7.682749 -5.705121 -5.701470 -5.692794 -0.865966 -0.782875 -0.750935 -0.706960 -0.695994 -0.679860 -0.666577 -0.637756 -0.574699 -0.555191 -0.546473 -0.535338 -0.506414 -0.482363 -0.450930 -0.439143 -0.417653 -0.411082 -0.399118 -0.393837 -0.382112 -0.377374 -0.371804 -0.354120 -0.344112 -0.337581 -0.332809 -0.322053 -0.312355 -0.303959 -0.299904 -0.295444 -0.281013 -0.272182 -0.261098 -0.231599 -0.221482 -0.214640 -0.195095 -0.078397 -0.041540 -0.014892 0.005951 0.037620 0.092005 0.099406 0.103712 0.105165 0.112061 0.114560 0.121985 0.129479 0.132988 0.136786 0.144257 0.158156 0.164050 0.168095 0.172786 0.179034 0.182425 0.201081 0.209229 0.211804 0.213669 0.221490 0.223406 0.226904 0.228508 0.249156 0.265706 0.270586 0.275201 0.280005 0.293718 0.298279 0.302802 0.314942 0.325549 0.329670 0.336404 0.345703 0.351094 0.361827 0.367127 0.372687 0.378511 0.385564 0.387865 0.392650 0.404175 0.409400 0.413795 0.416573 0.425186 0.429591 0.444981 0.456404 0.469390 0.474009 0.483822 0.487299 0.510234 0.530638 0.542185 0.554739 0.579235 0.602242 0.605488 0.620024 0.627403 0.637049 0.664001 0.680315 0.703818 0.711235 0.722555 0.735623 0.775505 0.780106 0.848749 0.882270 0.896680 0.926843 0.945789 0.958090 0.967500 0.988914 1.001178 1.022848 1.023469 1.031512 1.051370 1.089226 1.111265 1.121097 1.127668 1.143580 1.170988 1.182908 1.185694 1.195789 1.233812 1.271411 1.332282 1.355093 1.375671 1.404536 1.482311 1.566957 5.154143 5.171363 5.274458 7.511256 22.317174 22.467363 22.511473 22.552669 22.586792 22.598133 22.604724 22.651892 22.669021 22.669855 22.679127 22.697159 22.772816 31.571253 191.771373 121.095958 22.045733 15.954134 15.958195 15.958060 15.953769 15.956156 15.954314 15.955790 15.955720 15.954461 15.957641 15.957382 15.958358 15.958269 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74107 1.22729 0.97869 1.00686 1.07577 0.87139 1.79000 1.79473 1.80981 0.21246 0.21175 0.20958 0.58780 0.64738 0.83894 0.37069 0.52538 0.93833 1.15981 0.83023 0.88283 0.78173 0.91891 1.09760 0.88046 0.01068 0.23595 0.23048 1.17448 0.81400 0.71681 0.75729 0.80584 0.85644 0.90119 0.22215 0.17078 0.14131 1.17441 0.81400 0.73282 0.60005 0.81320 0.84595 0.91970 0.04981 0.05231 0.13571 1.17430 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0.29605 0.51493 0.28036 0.51157 0.27716 0.51160 0.21457 0.51333 0.24270 0.51568 0.25477 0.51567 0.25531 0.51563 0.25366 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 S N 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 0.162057 -0.028673 -0.560297 -0.137978 -0.335786 -0.423536 -0.382090 -0.392194 -0.325855 0.457267 -0.380039 -0.363996 -0.224375 -0.232541 -0.232498 0.272668 0.250547 0.229903 0.215267 0.191495 0.221690 0.205290 0.190610 0.204714 0.211273 0.273825 0.243976 0.229551 0.229019 0.230706 0.00000 -3.27199562e-01 -1.16633514e-01 -1.50677163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8317 -0.2965 -0.3830 0.9624 -79.1506 -96.0740 -98.4148 -1.8750 -2.9371 -1.8485 12.0625 -4.8609 -7.2017 -1.8750 -2.9371 -1.8485 63.8279 -44.3445 -3.7579 22.7665 -11.7251 -9.5880 -2.9501 -11.2424 -3.4285 -7.6097 -4022.6118 -934.3359 -430.0706 -4.4578 -102.4773 16.3551 16.4568 -14.6210 36.6802 -815.4170 -824.1500 -237.1771 -8.1423 -8.0952 15.7605 0 -956.3545086 6.545E-9 3.256E-5 8.9681961,-3.6139381,-5.354258,-1.3940017,-2.1836827,-1.3743143 C01 [X(C13H15N1S1)] -0.3271996 -0.1166335 -0.1506772 @ -0.000048494 -0.000051315 -0.000050512 -0.000011511 -0.000108322 -0.000016066 0.000051273 0.000008935 0.000035398 -0.000102941 -0.000011752 0.000036038 0.000013866 0.000064034 0.000001823 0.000077123 -0.000024369 -0.000001720 0.000017269 0.000029740 -0.000012315 -0.000028370 -0.000000930 -0.000042808 0.000049934 0.000164611 -0.000006414 -0.000021152 -0.000048393 0.000039434 0.000007052 -0.000019868 0.000001937 0.000029197 0.000005358 0.000010674 0.000004335 0.000011986 -0.000012070 -0.000024760 0.000014295 0.000000889 -0.000012854 -0.000038813 -0.000000661 -0.000003064 0.000006134 -0.000013004 0.000017604 0.000010750 0.000018849 0.000008557 -0.000014601 -0.000014052 0.000004397 -0.000023483 -0.000010267 -0.000005874 0.000028670 0.000023552 -0.000027736 0.000018050 -0.000005410 -0.000006702 -0.000009983 0.000004730 0.000001468 0.000003233 -0.000003923 -0.000006001 0.000011147 -0.000007038 0.000000858 0.000011961 0.000013777 0.000002732 0.000006844 0.000005681 0.000016034 -0.000014934 -0.000012117 -0.000007848 -0.000004838 0.000005352 0.000006006 -0.000018011 0.000002850 -0.000000397 -0.000006132 0.000007393 202.2107999999999 AuxInfo=1/0/N:15,13,14,8,7,11,12,6,5,10,4,3,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.2/rA:30SN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000263630 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.2107999999999 0 1 AuxInfo=1/0/N:15,13,14,8,7,11,12,6,5,10,4,3,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.2/rA:30SN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14665.inp" -scrdir="/scratch/" chk=000263630-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 000263630 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 32 14 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 31.9720718 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000565 0.000109 0.065825 0.020078 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.009740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.0839640096 188 432 188 58 58 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 30 30 30 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 0 202.2107999999999 AuxInfo=1/0/N:15,13,14,8,7,11,12,6,5,10,4,3,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.2/rA:30SN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723040 0.000000 1.913893 2.476619 0.000000 2.728695 1.493802 1.559336 0.000000 2.840341 3.220270 1.543313 2.596016 0.000000 4.166357 2.527961 2.593462 1.544969 2.992917 0.000000 4.241434 3.839119 2.558127 2.998694 1.549129 2.539078 0.000000 4.620674 3.226089 2.995898 2.577752 2.539119 1.544015 1.545523 0.000000 1.890170 1.303127 2.598229 2.332591 3.352900 3.650277 4.407185 4.172785 0.000000 2.914631 2.465960 4.030031 3.758084 4.596885 4.966890 5.681037 5.381558 1.477603 0.000000 4.232918 2.923689 5.045906 4.395662 5.560350 5.341685 6.395712 5.779225 2.501930 1.423581 0.000000 3.185149 3.738750 4.741683 4.846995 5.217660 6.156663 6.507037 6.469138 2.530150 1.419852 2.452259 0.000000 5.365018 4.330597 6.374510 5.799953 6.818684 6.733412 7.697644 7.101010 3.798296 2.456115 1.408468 2.826178 0.000000 4.587997 4.919526 6.140162 6.151237 6.546821 7.398564 7.794361 7.675853 3.819712 2.456514 2.827581 1.411481 2.448041 0.000000 5.514441 5.161125 6.843570 6.555245 7.249323 7.650346 8.323289 7.954638 4.317391 2.840026 2.449726 2.449020 1.416660 1.413826 0.000000 2.474618 3.396851 1.103564 2.206519 2.204947 3.035329 2.960490 3.578641 3.525428 4.949110 5.997255 5.568937 7.322022 6.979038 7.750561 0.000000 3.013627 2.089402 2.178873 1.112964 3.518164 2.171328 3.928907 3.510692 2.775094 4.114031 4.715273 5.166900 6.087188 6.444758 6.839370 2.397762 0.000000 2.869768 2.998657 2.173805 2.915779 1.106790 3.392701 2.173967 2.786193 2.974550 3.976558 4.881269 4.563381 6.050828 5.802323 6.450449 3.092416 3.938571 0.000000 3.119059 4.189773 2.177860 3.538468 1.105767 3.999264 2.199320 3.507447 4.092289 5.248491 6.350684 5.621548 7.538919 6.941077 7.800699 2.464608 4.323953 1.778452 0.000000 4.660728 3.444391 2.935028 2.165239 3.441122 1.108746 2.820293 2.176603 4.476205 5.865125 6.315606 6.996448 7.718068 8.286377 8.605512 2.966811 2.392088 4.103590 4.275697 0.000000 4.841664 2.660716 3.520418 2.159453 3.976508 1.105480 3.506976 2.196659 3.940438 5.074836 5.156427 6.391824 6.501525 7.520140 7.571777 4.014464 2.540623 4.187049 5.028731 1.782248 0.000000 5.004736 4.670896 3.509299 4.025910 2.181309 3.506835 1.106625 2.196026 5.154697 6.293130 6.975833 7.031486 8.197705 8.249528 8.775131 3.934157 5.004909 2.494426 2.518341 3.819121 4.362555 0.000000 4.667505 4.492765 2.837056 3.350678 2.193474 2.793770 1.110038 2.184831 5.087945 6.460864 7.228231 7.271229 8.571217 8.611341 9.194076 2.812695 4.053746 3.096659 2.536259 2.619502 3.820474 1.779786 0.000000 5.710403 4.201072 4.017110 3.525865 3.507791 2.182073 2.195032 1.106676 5.231594 6.402023 6.675439 7.530212 7.969953 8.701050 8.899172 4.453587 4.327800 3.789071 4.363653 2.486018 2.543702 2.531583 2.531720 0.000000 4.635622 2.970678 3.359075 2.870053 2.781414 2.178990 2.181000 1.108363 3.856097 4.844527 5.102515 5.945562 6.343779 7.042579 7.218440 4.181689 3.902120 2.569181 3.794558 3.089632 2.502617 2.530082 3.098469 1.781627 0.000000 4.559272 2.579154 4.976653 4.030754 5.507885 4.740804 6.103492 5.254211 2.683532 2.169085 1.094470 3.435051 2.187635 3.921839 3.450147 5.918458 4.340821 4.910145 6.426234 5.725781 4.372323 6.721999 6.909867 6.048347 4.588130 0.000000 2.687971 4.053015 4.442837 4.885256 4.899458 6.269911 6.326387 6.540212 2.755309 2.181497 3.446299 1.096106 3.922227 2.176771 3.441350 5.153454 5.197752 4.352263 5.105219 7.009649 6.678640 6.838529 7.009706 7.635476 6.139142 4.338374 0.000000 6.348667 4.990153 7.208813 6.470604 7.632880 7.246816 8.372896 7.618639 4.672766 3.447657 2.172142 3.921841 1.095664 3.441106 2.181078 8.165111 6.735357 6.857766 8.421014 8.245017 6.863929 8.853403 9.259862 8.393889 6.814395 2.522511 5.017885 0.000000 5.152441 5.878354 6.835493 7.021093 7.194697 8.317044 8.527268 8.548866 4.701801 3.446832 3.923040 2.174362 3.442041 1.095460 2.179429 7.610588 7.300651 6.461949 7.449244 9.170225 8.511555 8.935194 9.322754 9.594324 7.937640 5.017271 2.502607 4.348039 0.000000 6.570863 6.235521 7.934203 7.642948 8.306120 8.712375 9.373945 8.990702 5.413143 3.935804 3.442057 3.441866 2.183299 2.180438 1.095778 8.838014 7.912392 7.475112 8.832694 9.678257 8.592419 9.785258 10.264319 9.912371 8.214137 4.358242 4.346075 2.513903 2.512142 0.000000 C13H15NS 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 0 202.2107999999999 AuxInfo=1/0/N:15,13,14,8,7,11,12,6,5,10,4,3,9,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,13.3,14.2/rA:30SN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1s2;s9;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2091513 0.3030001 0.2702312 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= 7750 NPrTT= 38585 LenC2= 7090 LenP2D= 23313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -956.074336496213 -956.003107254331 0.071229241882 -956.216211404996 -0.213104150664 -956.311112307684 -0.094900902688 -956.352044836506 -0.040932528823 -956.354067051730 -0.002022215223 -956.354293249330 -0.000226197600 -956.354383147098 -0.000089897768 -956.354392795876 -0.000009648777 -956.354469156979 -0.000076361104 -956.354469347618 -0.000000190639 -956.354469218329 0.000000129289 -956.354469459160 -0.000000240831 -956.354469486587 -0.000000027427 -956.354469486994 -0.000000000407 -956.354469487063 -0.000000000070 -956.354469487065 -0.000000000001 -956.354469487 17 9.522808807302e+02 -4.346407569147e+03 1.385688254920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 4.18D+02 1.41D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.02D+02 2.27D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 5.75D-01 7.07D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 1.69D-04 9.89D-04. 56 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.40D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 2.03D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 7.02D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.986 0.102 155.979 -13.828 4.998 98.276 390.031 -17.940 348.522 -43.931 15.621 161.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616.300S Tue Mar 6 11:59:46 2018 -88.08176 -13.99482 -9.96535 -9.93811 -9.93762 -9.92609 -9.91353 -9.91278 -9.91166 -9.91088 -9.90903 -9.89674 -9.89543 -9.89440 -9.89044 -7.68275 -5.70512 -5.70147 -5.69280 -0.86596 -0.78288 -0.75092 -0.70696 -0.69599 -0.67986 -0.66658 -0.63776 -0.57470 -0.55519 -0.54647 -0.53534 -0.50642 -0.48237 -0.45093 -0.43913 -0.41765 -0.41108 -0.39912 -0.39383 -0.38211 -0.37738 -0.37180 -0.35412 -0.34411 -0.33759 -0.33281 -0.32205 -0.31236 -0.30396 -0.29990 -0.29545 -0.28101 -0.27218 -0.26110 -0.23160 -0.22148 -0.21464 -0.19509 -0.07839 -0.04155 -0.01489 0.00595 0.03762 0.09201 0.09940 0.10370 0.10516 0.11206 0.11456 0.12199 0.12948 0.13298 0.13678 0.14426 0.15816 0.16405 0.16809 0.17279 0.17904 0.18242 0.20109 0.20923 0.21180 0.21367 0.22149 0.22341 0.22690 0.22850 0.24914 0.26570 0.27056 0.27518 0.28001 0.29372 0.29828 0.30281 0.31494 0.32556 0.32968 0.33642 0.34571 0.35107 0.36183 0.36713 0.37269 0.37854 0.38555 0.38784 0.39264 0.40418 0.40939 0.41383 0.41658 0.42517 0.42960 0.44499 0.45639 0.46940 0.47402 0.48385 0.48731 0.51026 0.53062 0.54221 0.55476 0.57925 0.60226 0.60551 0.62003 0.62742 0.63705 0.66406 0.68032 0.70384 0.71124 0.72256 0.73564 0.77550 0.78012 0.84875 0.88230 0.89669 0.92684 0.94580 0.95809 0.96750 0.98890 1.00117 1.02286 1.02346 1.03151 1.05138 1.08922 1.11126 1.12110 1.12764 1.14359 1.17098 1.18291 1.18567 1.19578 1.23380 1.27142 1.33228 1.35509 1.37567 1.40455 1.48235 1.56694 5.15412 5.17136 5.27445 7.51125 22.31717 22.46737 22.51147 22.55266 22.58679 22.59814 22.60472 22.65189 22.66903 22.66986 22.67912 22.69716 22.77281 31.57127 191.77137 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 S N 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 0.162009 -0.028691 -0.560235 -0.138005 -0.335805 -0.423747 -0.381944 -0.392079 -0.325812 0.457230 -0.380089 -0.363907 -0.224357 -0.232579 -0.232468 0.272703 0.250563 0.229879 0.215250 0.191559 0.221719 0.205264 0.190574 0.204673 0.211235 0.273819 0.243967 0.229550 0.229042 0.230684 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 C C C C C C C C C C C C C 0.162009 -0.028691 -0.287532 0.112558 0.109324 -0.010469 0.013893 0.023829 -0.325812 0.457230 -0.106270 -0.119940 0.005193 -0.003537 -0.001784 0.00000 3.26974363e-01 -9.96429363e-02 1.62661633e-01 2.30986395e+02 1.01884092e-01 1.55978525e+02 -1.38283700e+01 4.99839205e+00 9.82755127e+01 -16.2288 -7.8811 -0.0013 -0.0012 0.0018 4.7860 35.4981 54.5477 100.6963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3487 54.5032 100.6825 128.7920 150.0747 214.4154 262.0405 266.8727 322.1335 328.8226 362.9360 396.1343 401.6553 445.1387 461.6529 509.0424 604.2064 606.9882 626.4186 636.7303 690.5226 697.4713 704.5694 780.4171 784.2661 809.1176 851.9285 857.3896 872.3367 898.5773 907.5624 940.3788 944.5749 987.2942 988.9134 990.9579 1003.5315 1026.3539 1050.4823 1061.8871 1082.6860 1084.8090 1107.6586 1140.2140 1161.6189 1172.6888 1187.5277 1199.3596 1234.9463 1246.6703 1259.1323 1293.6842 1299.7116 1305.3457 1317.2286 1333.2588 1338.0387 1347.5155 1357.6573 1383.6793 1435.9144 1452.2691 1461.3006 1468.4367 1473.3240 1477.1254 1577.9389 1594.9400 1611.3681 2940.4115 2968.5931 2981.7979 2985.3421 2995.5050 3036.2023 3041.7746 3049.1711 3054.3509 3069.2101 3126.6358 3134.1121 3146.1735 3159.8608 3170.0627 3.8505 4.3395 3.2944 4.8005 3.5886 3.2421 5.1498 3.4082 5.1756 2.2354 3.7764 3.7142 2.8283 3.9991 2.4109 3.6939 5.6749 5.7950 6.8387 5.4513 2.7054 1.8776 3.1028 1.8476 3.6392 1.7873 2.5784 1.2506 2.5172 3.1235 1.9921 1.4381 2.7924 1.4259 4.3918 2.6387 1.3293 2.1014 1.5956 1.7707 1.5931 1.5542 1.2548 2.1586 1.4457 1.0591 1.1130 1.5228 1.7641 1.9332 1.5220 1.4292 1.2159 1.4623 1.3232 1.3449 1.3624 1.4762 1.4315 8.4729 2.2801 1.0843 1.0895 1.0828 1.1119 2.2214 7.2324 8.3452 6.1096 1.0818 1.0636 1.0610 1.0656 1.0614 1.0959 1.0994 1.0950 1.1008 1.0954 1.0850 1.0885 1.0931 1.0964 1.1003 0.0028 0.0076 0.0197 0.0469 0.0476 0.0878 0.2083 0.1430 0.3164 0.1424 0.2931 0.3434 0.2688 0.4669 0.3027 0.5639 1.2206 1.2580 1.5811 1.3022 0.7600 0.5382 0.9075 0.6630 1.3188 0.6894 1.1026 0.5417 1.1286 1.4860 0.9668 0.7493 1.4679 0.8189 2.5305 1.5267 0.7888 1.3042 1.0374 1.1764 1.1003 1.0776 0.9071 1.6535 1.1494 0.8581 0.9248 1.2906 1.5852 1.7703 1.4217 1.4093 1.2101 1.4680 1.3527 1.4085 1.4372 1.5793 1.5546 9.5577 2.7699 1.3474 1.3707 1.3756 1.4221 2.8557 10.6100 12.5077 9.3466 5.5106 5.5223 5.5579 5.5956 5.6114 5.9521 5.9932 5.9984 6.0508 6.0796 6.2495 6.2997 6.3748 6.4498 6.5145 0.0238 1.1510 0.4076 1.4163 0.7298 0.3431 1.6619 1.0884 8.9145 0.9364 0.6164 2.1037 0.0258 0.8515 0.9722 2.7011 14.2021 13.0350 6.7517 33.1853 13.6691 40.2856 5.1557 54.9216 0.8211 4.3071 6.4545 0.0584 9.5970 49.6167 45.9045 4.6640 3.4572 0.2937 4.0625 11.0440 0.5483 6.7130 0.6106 1.6728 10.0942 5.0045 1.2504 9.8707 1.1044 0.3854 9.6741 7.1054 16.8818 26.5202 16.3168 14.9969 3.3399 15.3877 5.0251 2.2456 4.1527 5.1593 4.9421 1.2865 16.9309 9.9933 10.4236 15.1003 13.8920 15.7341 49.0416 33.6863 4.1187 23.0404 45.1906 27.2477 49.2720 12.5609 58.5517 61.7804 2.2098 26.2011 60.2190 1.2021 6.1030 21.7259 19.5172 21.4595 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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