Gaussian 09 GINC-KIMIK2023 CBGUSER 000265255 EM64L-G09RevD.01 5-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 162.12379999999996 0 1 AuxInfo=1/0/N:10,12,13,9,8,7,6,5,4,11,3,2,1/E:(2,3)/CRV:4.3,5.3,10.3,13.1/rA:30O1NCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s4;s5s8;s3;s1s2s3;s2;s2;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28872.inp" -scrdir="/scratch/" chk=000265255.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 000265255 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 10 12 12 12 13 13 13 11 11 12 13 4 6 10 11 7 8 14 6 7 9 15 16 17 18 19 9 20 21 22 23 24 25 26 27 28 29 30 1.2277 1.3958 1.4825 1.4753 1.5855 1.5655 1.5255 1.5418 1.5637 1.5304 1.0945 1.5627 1.5633 1.532 1.0918 1.0994 1.0983 1.0955 1.0964 1.3463 1.0701 1.0694 1.0994 1.0976 1.0979 1.1106 1.1012 1.1007 1.1033 1.1081 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 12 4 4 4 6 6 10 3 3 3 7 7 8 6 6 6 7 7 9 3 3 3 5 5 16 4 4 4 5 5 18 4 4 9 5 5 8 3 3 3 22 22 23 1 1 2 2 2 2 25 25 26 2 2 2 28 28 29 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 6 10 11 10 11 11 7 8 14 8 14 14 7 9 15 9 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 20 20 8 21 21 22 23 24 23 24 24 2 3 3 25 26 27 26 27 27 28 29 30 29 30 30 118.9783 125.7033 115.2865 102.0039 111.6425 107.9389 113.9333 112.296 108.7735 100.7098 106.7009 113.8769 99.8169 116.6337 116.9781 100.7693 106.3688 114.6491 99.8989 116.8982 116.1295 103.8251 112.3502 111.8962 110.0721 111.4545 107.2936 93.0331 113.4812 113.8801 113.8826 114.8504 107.4499 107.6375 122.2925 130.0691 107.4285 122.4673 130.1019 112.0544 111.4081 111.167 107.1941 107.6681 107.1004 117.8548 121.3431 120.7959 109.9573 110.8194 110.9344 107.6624 108.0041 109.3635 110.7399 111.0544 111.2352 107.094 107.9492 108.6165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 6 6 6 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 6 6 6 11 11 11 4 4 6 6 10 10 3 3 3 8 8 8 14 14 14 3 3 7 7 14 14 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 7 7 15 15 4 4 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 1 3 1 3 25 26 27 25 26 27 28 29 30 28 29 30 7 8 14 7 8 14 7 8 14 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 5 18 19 5 18 19 5 18 19 9 20 9 20 9 20 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 8 21 8 21 8 21 5 21 5 21 2.7155 -178.1802 -179.4427 -0.3383 1.3737 -117.5353 120.7791 -176.6881 64.4029 -57.2827 151.5361 32.6833 -88.4194 -30.552 -149.4047 89.4926 37.0742 -66.689 162.7115 159.1178 55.3546 -75.2449 -81.3848 174.852 44.2525 -0.387 -119.2902 119.9356 -120.8446 120.2522 -0.5219 114.9233 -3.9799 -124.7541 -178.8194 -58.7254 60.648 -63.9275 56.1665 175.5399 62.1777 -177.7283 -58.3549 -10.9265 170.0007 -122.5817 58.3455 110.3713 -68.7015 -58.1001 -175.8138 60.8271 51.1409 -66.5729 170.068 178.1411 60.4274 -62.9317 70.1431 -109.5562 -34.2645 146.0362 -161.0328 19.2679 -36.4357 84.019 -157.0567 67.3478 -172.1975 -53.2733 -162.8748 -42.4202 76.5041 57.8113 175.1875 -60.3073 -51.118 66.2583 -169.2366 -177.262 -59.8857 64.6194 -70.3094 109.1863 34.1059 -146.3983 160.7701 -19.7341 0.1083 -179.3355 179.7761 0.3323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6328 NPrTT= 31699 LenC2= 6102 LenP2D= 21216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.51D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00351 0.00571 0.00620 0.00679 0.01019 0.01163 0.01582 0.01663 0.02287 0.02745 0.02850 0.03376 0.04123 0.04340 0.04519 0.04714 0.04926 0.05091 0.05323 0.05381 0.05433 0.05699 0.05766 0.06613 0.06730 0.06975 0.07243 0.07264 0.07374 0.07507 0.07582 0.08072 0.09410 0.11361 0.11950 0.13358 0.14687 0.15827 0.15847 0.15883 0.15984 0.16000 0.16015 0.16024 0.16046 0.16063 0.16362 0.17543 0.21731 0.22483 0.23054 0.23869 0.24820 0.25396 0.25902 0.26777 0.28187 0.28889 0.30870 0.30959 0.32565 0.33062 0.33263 0.33316 0.33556 0.33593 0.33717 0.33830 0.33945 0.33961 0.33994 0.34150 0.34261 0.34376 0.34509 0.34946 0.35109 0.37253 0.37612 0.45273 0.50022 0.53884 0.79440 RFO step: Lambda=-8.16067855D-08. 1 2 0.00056518 0.00000052 0.00000040 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.40862 2.64484 2.78878 2.77755 3.02110 3.00136 2.93699 2.94963 2.94726 2.89653 2.07331 2.98477 2.94923 2.89864 2.08118 2.08802 2.08920 2.08383 2.08570 2.58054 2.06640 2.06707 2.08608 2.08577 2.08978 2.07841 2.09326 2.09267 2.09563 2.07077 2.09494 2.06622 2.22552 1.99090 1.76458 1.93678 1.88011 1.99962 1.98271 1.89396 1.75639 1.87330 1.95808 1.74973 2.04224 2.05022 1.74546 1.86692 1.98452 1.75111 2.05069 2.02929 1.81245 1.95192 1.95501 1.90570 1.94880 1.88959 1.63344 1.96503 1.97600 1.96562 1.99272 1.91807 1.87610 2.18167 2.22253 1.86724 2.18324 2.22923 1.97203 1.91958 1.92217 1.88291 1.87595 1.88873 2.08959 2.10711 2.08603 1.89024 1.92925 1.92755 1.90923 1.91300 1.89455 1.92511 1.95417 1.92316 1.89241 1.88084 1.88612 -0.00367 3.10581 -3.10731 0.00217 0.03221 -2.05913 2.12715 3.14083 1.04949 -1.04742 2.05954 -0.04949 -2.14920 -1.04548 3.12868 1.02897 0.65201 -1.16971 2.83621 2.78022 0.95851 -1.31876 -1.43207 3.02940 0.75213 -0.00711 -2.05979 2.09847 -2.09083 2.13968 0.01474 2.00183 -0.05084 -2.17578 3.10069 -1.07743 1.00269 -1.19801 0.90705 2.98717 1.03818 -3.13994 -1.05982 -0.23594 2.93809 -2.17526 0.99877 1.86219 -1.24696 -1.03744 -3.06775 1.02648 0.88239 -1.14792 2.94631 3.11983 1.08952 -1.09944 1.24309 -1.82177 -0.58337 2.63496 -2.81556 0.40277 -0.63790 1.44660 -2.74765 1.17963 -3.01906 -0.93013 -2.83913 -0.75463 1.33430 1.02307 3.05289 -1.02696 -0.88760 1.14221 -2.93764 -3.10448 -1.07467 1.12867 -1.22072 1.83710 0.59275 -2.63262 2.82380 -0.40156 -0.00585 -3.06077 3.05668 0.00176 0.00006 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00003 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00024 0.00007 0.00023 0.00054 0.00007 0.00008 0.00007 -0.00034 -0.00033 -0.00034 -0.00096 -0.00097 -0.00093 -0.00050 -0.00051 -0.00047 0.00001 0.00000 0.00004 -0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00003 0.00008 0.00007 0.00008 0.00003 0.00002 0.00003 0.00004 0.00004 0.00005 0.00012 -0.00019 0.00010 -0.00021 0.00011 -0.00019 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00016 0.00007 0.00014 0.00005 0.00012 0.00004 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00013 0.00001 0.00013 0.00002 0.00011 0.00000 -0.00016 -0.00004 -0.00008 0.00005 0.00008 -0.00004 -0.00003 -0.00003 -0.00002 -0.00008 0.00015 -0.00009 0.00006 -0.00010 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00005 -0.00010 0.00002 0.00018 -0.00027 0.00008 0.00009 0.00002 -0.00012 -0.00012 0.00033 -0.00019 0.00008 -0.00016 0.00000 -0.00006 0.00006 0.00006 0.00005 0.00018 -0.00001 -0.00023 -0.00003 0.00004 -0.00002 -0.00009 -0.00003 0.00012 0.00003 -0.00001 0.00004 0.00010 0.00003 0.00000 -0.00010 -0.00006 0.00000 -0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00010 0.00008 0.00001 0.00019 -0.00034 0.00014 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0.00168 0.00152 0.00156 -0.00107 -0.00092 -0.00129 -0.00113 -0.00122 -0.00107 0.00025 0.00019 0.00015 0.00004 -0.00002 -0.00006 0.00012 0.00006 0.00002 0.00042 0.00002 0.00037 -0.00002 0.00029 -0.00011 -0.00006 -0.00013 -0.00002 -0.00026 -0.00033 -0.00023 -0.00007 -0.00013 -0.00003 -0.00014 0.00000 -0.00017 -0.00028 -0.00014 -0.00031 -0.00010 0.00004 -0.00013 0.00050 0.00030 0.00053 0.00032 0.00031 0.00010 -0.00055 -0.00033 -0.00015 0.00007 2.40866 2.64479 2.78875 2.77751 3.02104 3.00128 2.93709 2.94955 2.94732 2.89643 2.07330 2.98477 2.94921 2.89862 2.08116 2.08806 2.08916 2.08382 2.08569 2.58055 2.06636 2.06702 2.08612 2.08577 2.08978 2.07842 2.09325 2.09263 2.09569 2.07068 2.09493 2.06638 2.22524 1.99098 1.76465 1.93678 1.88003 1.99948 1.98307 1.89377 1.75650 1.87309 1.95810 1.74968 2.04231 2.05028 1.74552 1.86710 1.98453 1.75085 2.05066 2.02933 1.81245 1.95182 1.95496 1.90580 1.94884 1.88960 1.63348 1.96513 1.97604 1.96563 1.99260 1.91801 1.87610 2.18163 2.22258 1.86729 2.18317 2.22924 1.97199 1.91958 1.92223 1.88280 1.87603 1.88873 2.08973 2.10677 2.08623 1.89013 1.92917 1.92749 1.90930 1.91311 1.89461 1.92523 1.95406 1.92303 1.89247 1.88090 1.88613 -0.00309 3.10622 -3.10565 0.00367 0.03285 -2.05847 2.12782 3.14052 1.04920 -1.04770 2.05791 -0.05121 -2.15077 -1.04607 3.12800 1.02843 0.65175 -1.16989 2.83611 2.77985 0.95820 -1.31898 -1.43273 3.02881 0.75163 -0.00694 -2.05968 2.09866 -2.09063 2.13981 0.01497 2.00211 -0.05064 -2.17548 3.10216 -1.07612 1.00404 -1.19655 0.90835 2.98852 1.03986 -3.13842 -1.05826 -0.23701 2.93718 -2.17655 0.99764 1.86097 -1.24803 -1.03720 -3.06756 1.02663 0.88243 -1.14794 2.94625 3.11994 1.08957 -1.09942 1.24350 -1.82175 -0.58299 2.63494 -2.81527 0.40266 -0.63795 1.44648 -2.74767 1.17936 -3.01939 -0.93036 -2.83919 -0.75476 1.33427 1.02294 3.05289 -1.02713 -0.88788 1.14207 -2.93795 -3.10458 -1.07463 1.12854 -1.22022 1.83740 0.59327 -2.63230 2.82411 -0.40146 -0.00640 -3.06110 3.05653 0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.003874 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.010758e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 10 12 12 12 13 13 13 11 11 12 13 4 6 10 11 7 8 14 6 7 9 15 16 17 18 19 9 20 21 22 23 24 25 26 27 28 29 30 1.2746 1.3996 1.4758 1.4698 1.5987 1.5882 1.5542 1.5609 1.5596 1.5328 1.0972 1.5795 1.5607 1.5339 1.1013 1.1049 1.1056 1.1027 1.1037 1.3656 1.0935 1.0938 1.1039 1.1037 1.1059 1.0998 1.1077 1.1074 1.109 1.0958 1.1086 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 12 4 4 4 6 6 10 3 3 3 7 7 8 6 6 6 7 7 9 3 3 3 5 5 16 4 4 4 5 5 18 4 4 9 5 5 8 3 3 3 22 22 23 1 1 2 2 2 2 25 25 26 2 2 2 28 28 29 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 6 10 11 10 11 11 7 8 14 8 14 14 7 9 15 9 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 20 20 8 21 21 22 23 24 23 24 24 2 3 3 25 26 27 26 27 27 28 29 30 29 30 30 118.3855 127.5127 114.0703 101.103 110.9694 107.7221 114.5699 113.6007 108.5159 100.6335 107.3323 112.19 100.252 117.0118 117.469 100.0074 106.9666 113.7046 100.3312 117.496 116.2699 103.8455 111.8368 112.0139 109.1887 111.6581 108.2653 93.5891 112.588 113.2163 112.6215 114.1745 109.8974 107.4923 125.0005 127.3413 106.9851 125.0902 127.7256 112.9891 109.9839 110.1323 107.8827 107.484 108.2161 119.7249 120.7284 119.5207 108.3027 110.5377 110.4403 109.3909 109.6067 108.5496 110.3005 111.9655 110.1891 108.4272 107.7643 108.0668 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 6 6 6 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 6 6 6 11 11 11 4 4 6 6 10 10 3 3 3 8 8 8 14 14 14 3 3 7 7 14 14 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 7 7 15 15 4 4 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 1 3 1 3 25 26 27 25 26 27 28 29 30 28 29 30 7 8 14 7 8 14 7 8 14 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 5 18 19 5 18 19 5 18 19 9 20 9 20 9 20 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 8 21 8 21 8 21 5 21 5 -0.2104 177.9496 -178.0356 0.1245 1.8457 -117.9796 121.8767 179.9563 60.1311 -60.0126 118.0027 -2.8354 -123.1401 -59.9018 179.2602 58.9555 37.3572 -67.0194 162.5026 159.2951 54.9185 -75.5595 -82.0516 173.5718 43.0938 -0.4074 -118.0172 120.2332 -119.7959 122.5943 0.8447 114.6966 -2.9131 -124.6628 177.6566 -61.7322 57.4499 -68.6409 51.9703 171.1524 59.4834 -179.9054 -60.7233 -13.5185 168.3404 -124.6334 57.2254 106.6955 -71.4456 -59.4412 -175.7693 58.8127 50.5572 -65.771 168.8111 178.7529 62.4248 -62.9931 71.2238 -104.3797 -33.4246 150.9719 -161.3195 23.077 -36.5487 82.8843 -157.4288 67.5878 -172.9793 -53.2924 -162.67 -43.237 76.4499 58.6177 174.9176 -58.8405 -50.8559 65.444 -168.3141 -177.8738 -61.5739 64.668 -69.942 105.2583 33.9619 -150.8378 161.7921 -23.0077 -0.335 -175.3692 175.1349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:10,12,13,9,8,7,6,5,4,11,3,2,1/E:(2,3)/CRV:4.3,5.3,10.3,13.1/rA:30O1NCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s4;s5s8;s3;s1s2s3;s2;s2;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248725 0.000000 2.419472 2.555182 0.000000 2.718704 3.848244 1.585548 0.000000 4.125973 4.408717 2.462049 2.268904 0.000000 3.539812 3.136434 1.565463 2.448895 1.562654 0.000000 3.175239 4.216542 2.425021 1.563732 1.563319 2.408071 0.000000 4.217611 5.040483 2.500169 1.530430 2.322774 2.871218 2.367181 0.000000 4.849490 5.306743 2.891378 2.324521 1.532036 2.477579 2.369509 1.346320 0.000000 3.372865 3.132666 1.525473 2.573934 3.599716 2.591388 3.793411 2.914389 3.499807 0.000000 1.227731 1.395755 1.541830 2.529251 3.540002 2.580576 3.060169 3.851607 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0.31746 0.06610 -0.31722 0.57868 -1.60063 0.30118 -0.34037 -0.03830 0.27662 0.05010 -0.47290 -0.68652 0.46283 -0.26438 0.77952 -0.01672 -0.04607 0.09144 0.03882 -0.13467 -0.20994 -0.07945 -0.00964 0.02923 -0.13980 0.15959 0.01642 -0.04376 -0.03001 -0.03676 0.01629 -0.01858 0.00068 0.02622 -0.00447 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|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 1.13240 0.85929 0.96502 0.84487 1.30778 1.06327 1.05034 0.44532 0.20806 0.37966 1.15920 0.83110 0.81765 0.69915 0.95847 0.93957 1.17420 0.09139 0.06174 0.42553 1.17437 0.81387 0.72503 0.53306 0.84656 0.86822 0.86510 0.03432 -0.02746 -0.06261 1.17437 0.81403 0.72588 0.63241 0.84708 0.88213 0.87732 0.01745 0.15827 0.15241 1.17436 0.81409 0.72596 0.60792 0.85398 0.84662 0.91125 0.03097 0.04134 0.21219 1.17431 0.81411 0.72197 0.66999 0.87669 0.90413 0.87549 0.13495 0.19887 0.14986 1.17436 0.81408 0.72835 0.64896 0.93182 0.86768 0.84245 0.31077 0.11232 0.10985 1.17443 0.81403 0.75345 0.51958 0.84329 0.81824 0.93604 0.11652 0.15291 0.12581 1.17444 0.81407 0.75523 0.50487 0.86369 0.84103 0.88954 0.17107 0.21171 0.02283 1.17421 0.81419 0.72298 0.72649 0.93340 0.90560 0.88839 0.23097 0.21829 0.17331 1.17451 0.81390 0.78914 0.25025 0.88452 0.86829 0.74454 0.04251 0.04724 0.17913 1.17425 0.81438 0.73133 0.70168 0.81170 0.93543 0.93982 0.11806 0.21141 0.19758 1.17425 0.81438 0.73262 0.70356 0.96038 0.78054 0.94830 0.20105 0.08836 0.21368 0.51644 0.19018 0.52274 0.23757 0.51912 0.25001 0.51816 0.25842 0.51776 0.23445 0.51892 0.23794 0.52473 0.21906 0.52473 0.22339 0.51934 0.27967 0.51234 0.23799 0.51323 0.25263 0.49894 0.21805 0.51352 0.26169 0.51404 0.26461 0.51218 0.26044 0.51287 0.26110 0.51407 0.25676 -1.0850 3.4078 0.8483 3.6756 -72.2436 -82.7348 -76.8530 -3.6809 -2.1806 -0.6350 5.0336 -5.4577 0.4241 -3.6809 -2.1806 -0.6350 -21.2139 -5.5019 -0.3723 7.3547 5.0994 4.0611 8.6691 -6.9403 3.9920 3.5369 -1973.8137 -610.5506 -453.9421 30.8915 -3.3511 -14.5148 0.2671 -3.7608 14.0585 -433.5359 -411.5415 -179.5491 3.0469 0.3901 0.5673 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 0 162.12379999999996 AuxInfo=1/0/N:10,12,13,9,8,7,6,5,4,11,3,2,1/E:(2,3)/CRV:4.3,5.3,10.3,13.1/rA:30O1NCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s4;s5s8;s3;s1s2s3;s2;s2;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313539 0.000000 2.468612 2.558915 0.000000 2.749267 3.863549 1.598696 0.000000 4.219570 4.446118 2.493574 2.274390 0.000000 3.639006 3.164427 1.588249 2.460955 1.579473 0.000000 3.234421 4.222051 2.430729 1.559624 1.560665 2.405646 0.000000 4.247681 5.065406 2.522948 1.532775 2.332675 2.892135 2.373342 0.000000 4.922733 5.350339 2.932536 2.339325 1.533894 2.502309 2.376371 1.365562 0.000000 3.408952 3.169039 1.554189 2.598021 3.650887 2.644013 3.818927 2.937046 3.552259 0.000000 1.274588 1.399587 1.560879 2.551737 3.597869 2.635132 3.083368 3.883077 4.357301 2.528363 0.000000 2.739851 1.475757 3.910694 5.005042 5.721762 4.560010 5.268309 6.345092 6.704194 4.487903 2.469926 0.000000 3.705254 1.469817 3.069752 4.613282 4.688714 3.167543 4.938354 5.507651 5.552162 3.328013 2.573819 2.471352 0.000000 2.416861 4.082246 2.254878 1.097151 3.327545 3.443615 2.278262 2.259326 3.323426 3.000663 2.688461 4.998136 5.070270 0.000000 5.052274 5.103850 3.483517 3.333356 1.101312 2.259701 2.288152 3.314949 2.249686 4.648449 4.429449 6.312646 5.213611 4.345634 0.000000 3.663007 2.812765 2.246983 3.216735 2.205186 1.104932 2.820440 3.904381 3.463214 3.407389 2.655891 4.061337 2.747943 4.081122 2.502535 0.000000 4.536584 3.712647 2.249692 3.235626 2.237390 1.105555 3.381729 3.252079 2.708478 2.677281 3.415846 5.161707 3.296333 4.230088 2.737373 1.791325 0.000000 4.004233 5.268629 3.447639 2.229254 2.230597 3.422558 1.102713 2.672186 2.672772 4.722652 4.078548 6.225769 6.037613 2.688563 2.694469 3.845089 4.315665 0.000000 2.759206 3.728759 2.662672 2.237793 2.250473 2.653947 1.103702 3.383355 3.391265 4.194669 2.739171 4.568291 4.590233 2.701652 2.735412 2.640570 3.746183 1.806257 0.000000 4.877865 5.787869 3.280267 2.338347 3.403600 3.852983 3.391673 1.093493 2.207253 3.242845 4.597503 7.040549 6.222806 2.693231 4.346198 4.902450 4.052170 3.542930 4.382641 0.000000 5.999925 6.271273 3.893971 3.411004 2.340597 3.267792 3.394809 2.211155 1.093845 4.289151 5.369688 7.666949 6.297728 4.357362 2.678148 4.194148 3.163767 3.543570 4.392804 2.698140 0.000000 3.849491 2.924019 2.230300 3.582365 4.315118 3.008280 4.632477 3.968657 4.390865 1.103905 2.802006 4.200326 2.691841 3.987431 5.197116 3.536605 2.819334 5.619514 4.849759 4.293637 5.039412 0.000000 4.348286 4.169162 2.192317 2.846997 3.578288 2.834373 4.034546 2.571069 3.076870 1.103740 3.496833 5.543704 4.138729 3.409016 4.538632 3.793300 2.576028 4.818915 4.642979 2.698839 3.595781 1.784692 0.000000 3.295365 3.537294 2.195807 2.814855 4.413495 3.586562 4.251731 3.257268 4.193797 1.105864 2.770016 4.629757 3.978584 2.802649 5.473918 4.308954 3.756940 5.043803 4.605849 3.309553 4.973369 1.781874 1.790054 0.000000 2.213823 2.099276 4.053079 4.833631 5.834558 4.897405 5.091809 6.285923 6.781279 4.753482 2.493813 1.099849 3.399040 4.620723 6.475318 4.490262 5.652324 5.931686 4.337482 6.947932 7.811417 4.690135 5.824129 4.712450 0.000000 3.483362 2.133508 4.531765 5.718049 6.565484 5.289353 6.180670 6.982827 7.422263 4.766136 3.192197 1.107705 2.749719 5.649705 7.210877 4.879060 5.740306 7.156463 5.569888 7.571063 8.353393 4.297530 5.836560 4.794605 1.801572 0.000000 3.520906 2.132050 4.566387 5.661024 6.017600 4.890541 5.652482 6.990229 7.172052 5.299022 3.214411 1.107393 2.747181 5.765662 6.434573 4.166018 5.488169 6.594826 4.830886 7.782877 8.099888 4.968248 6.296742 5.582847 1.803716 1.798276 0.000000 4.308500 2.126306 3.803241 5.366950 5.655902 4.104672 5.892685 6.205202 6.363811 3.652149 3.274971 2.743347 1.108962 5.716215 6.237185 3.814714 4.078394 6.988490 5.588709 6.790916 7.072353 2.776655 4.471921 4.145964 3.731991 2.555303 3.122634 0.000000 3.995997 2.136833 2.618589 4.191117 4.024731 2.446677 4.557384 4.826567 4.747529 2.753364 2.734080 3.427118 1.095803 4.825679 4.558068 2.270492 2.312483 5.652589 4.433861 5.530305 5.391032 2.141491 3.349904 3.629552 4.226520 3.756954 3.748283 1.788528 0.000000 4.339781 2.124626 3.854342 5.315734 5.024756 3.591827 5.347445 6.225504 6.084924 4.332611 3.300506 2.734193 1.108593 5.837456 5.337125 2.863227 3.732296 6.423321 4.862166 7.037301 6.786974 3.738373 5.068212 5.041578 3.725463 3.112298 2.542684 1.791355 1.784165 0.000000 1.5830075 0.5753674 0.5424799 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= 163 163 163 163 163 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 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= 6328 NPrTT= 31699 LenC2= 6089 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.54D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.246496428227 -558.222835853397 0.023660574830 -558.451475065952 -0.228639212555 -558.412985139677 0.038489926275 -558.522492680972 -0.109507541295 -558.546689323156 -0.024196642183 -558.547323243462 -0.000633920306 -558.547387943099 -0.000064699638 -558.547390628277 -0.000002685178 -558.547537700852 -0.000147072575 -558.547537940721 -0.000000239869 -558.547537991286 -0.000000050565 -558.547538273092 -0.000000281806 -558.547538275353 -0.000000002260 -558.547538275747 -0.000000000394 -558.547538275867 -0.000000000120 -558.547538275898 -0.000000000031 -558.547538276 17 5.561582185266e+02 -3.022969798580e+03 1.046843315653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26854156e-01 1.34073080e+00 3.33744993e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002235247 -0.066242574 -0.011004581 -0.009102429 0.012374250 0.001380137 -0.001719651 -0.001851519 0.002144987 0.003427249 -0.002280929 0.005327820 0.002020949 -0.006500394 -0.002841545 0.000427002 0.003794336 0.004906772 -0.003044440 0.003023666 -0.001736633 -0.010229916 -0.012365371 -0.002751352 -0.002954678 -0.001665642 0.015776765 0.000217018 0.006460618 -0.009822759 -0.006027481 0.041259120 0.007964760 0.005280825 -0.008025056 -0.002553952 0.004004367 0.000709714 -0.001554845 -0.001842096 -0.000380251 -0.001512514 0.001593133 0.002174171 0.005584157 -0.002266285 -0.001262357 0.002520687 0.000710472 0.004393709 -0.000991291 0.006317222 -0.000463886 -0.001277576 -0.006223409 0.000673947 0.001566187 0.008986437 0.003546346 -0.014181316 0.013683936 0.011417254 -0.001237818 0.000656242 0.001536143 -0.004502512 0.004116941 0.001769427 0.001090165 -0.002258447 -0.003311289 -0.003919154 0.002835896 0.007434817 0.000140329 -0.002603522 0.002910351 -0.001704842 -0.001381899 0.002682504 0.003569083 -0.001712979 -0.002511186 -0.000765632 -0.004835889 -0.001878406 0.007624571 -0.000309813 0.002578487 0.002761901 0.066242574 0.009758184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.557895223217 -558.557919261408 -0.000024038191 -558.557918929512 0.000000331896 -558.557919406912 -0.000000477400 -558.557919452547 -0.000000045635 -558.557919464584 -0.000000012036 -558.557919464822 -0.000000000238 -558.557919464832 -0.000000000011 -558.557919464826 0.000000000007 -558.557919465 9 5.556606831443e+02 -3.008358775041e+03 1.039815132691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -18.718756 -14.030254 -9.987920 -9.933642 -9.921465 -9.917566 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0.658766 0.668180 0.672380 0.691063 0.713852 0.731545 0.825411 0.845338 0.856356 0.882261 0.912595 0.927845 0.943979 0.958659 0.988904 1.006512 1.026186 1.030667 1.064291 1.074295 1.088072 1.111508 1.120544 1.141148 1.157025 1.172743 1.187717 1.207928 1.227338 1.239289 1.262040 1.282871 1.299659 1.305755 1.328940 1.433367 1.468710 1.492718 1.736066 22.414618 22.503197 22.533450 22.577212 22.587377 22.606240 22.649142 22.671282 22.684495 22.707073 22.717927 31.515235 41.586374 29.117418 22.047106 15.957510 15.957391 15.959496 15.957198 15.958578 15.957495 15.957770 15.955628 15.956092 15.955915 15.956563 2.397579 2.093234 1.306933 1.451133 1.491445 1.462489 1.540431 1.516095 1.441832 1.488754 1.335681 1.457333 1.059176 1.234666 1.188290 1.053518 1.107919 1.355187 1.251368 1.087617 1.050337 1.319064 1.261325 1.206566 1.256985 1.569023 1.374307 1.269002 1.408864 1.340848 1.474296 1.346547 1.387673 1.289609 1.920705 2.340351 1.556306 1.922238 1.235042 1.243253 1.276026 1.229968 1.160480 1.340096 1.257835 1.108429 1.135708 1.132105 1.195911 1.174591 1.319921 1.300822 1.273407 1.079693 1.142242 1.106196 1.311210 1.397549 1.395856 1.391258 1.402367 1.454554 1.335750 1.516241 1.231488 1.609326 1.353949 1.248462 1.360832 1.509824 1.913967 1.237715 1.920621 1.492854 1.456863 1.612146 1.622589 1.888472 1.780642 1.621834 1.956687 1.874945 2.316006 2.192343 2.362135 1.824576 2.427995 2.304126 2.447461 2.117935 2.480906 2.189413 1.973014 2.080383 2.143371 2.065131 1.829055 1.767091 2.057064 1.949510 2.483559 3.014403 2.000578 2.103781 2.405946 2.463970 2.894652 2.588966 2.916443 2.917526 3.005578 2.923140 2.939793 2.982169 2.949867 2.984813 2.694736 3.085377 2.746137 3.032305 2.714937 2.637306 2.646021 2.694552 2.752344 2.671025 2.769789 2.760660 2.753813 2.795891 2.744301 2.952830 2.819902 2.861457 3.105602 3.599364 3.241638 5.212731 57.405094 57.398288 57.389802 57.402936 57.405101 57.417121 57.403688 57.403181 57.375037 57.382133 57.387976 80.071848 105.843594 5.556606831443D+02 PT2309.500S Mon Mar 5 10:12:32 2018 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.256022 -0.157999 0.229550 -0.281366 -0.218679 -0.520382 -0.540630 -0.254297 -0.248479 -0.787821 0.205982 -0.635654 -0.617109 0.293384 0.239695 0.230872 0.223415 0.247783 0.243147 0.256213 0.251882 0.200988 0.249664 0.234132 0.283008 0.224792 0.221346 0.227380 0.226032 0.229173 0.00000 -9.91757 -9.90253 -9.89789 -9.89342 -9.89126 -9.88975 -9.88496 -9.88182 -0.93418 -0.84515 -0.79789 -0.70126 -0.65584 -0.65318 -0.62966 -0.62672 -0.58806 -0.52968 -0.50327 -0.48026 -0.46171 -0.45099 -0.42972 -0.42317 -0.40902 -0.40397 -0.37710 -0.36849 -0.35906 -0.35422 -0.35040 -0.33838 -0.33553 -0.32503 -0.31373 -0.29949 -0.29412 -0.29033 -0.27995 -0.27332 -0.26544 -0.20218 -0.19769 -0.18937 -0.02231 -0.01412 0.07257 0.07641 0.08910 0.09146 0.10977 0.11176 0.11570 0.11906 0.13071 0.13667 0.14350 0.14766 0.15164 0.16172 0.16245 0.16735 0.17225 0.18430 0.18625 0.19217 0.19366 0.20106 0.21171 0.21213 0.22205 0.23761 0.24287 0.25066 0.25907 0.27501 0.27612 0.28708 0.29682 0.30229 0.31093 0.31941 0.32924 0.33832 0.34686 0.35156 0.37026 0.38468 0.38968 0.40372 0.40830 0.42429 0.42678 0.43676 0.44633 0.46347 0.46950 0.48547 0.50839 0.51635 0.53379 0.53737 0.54965 0.56653 0.58382 0.60458 0.62764 0.65877 0.66818 0.67238 0.69106 0.71385 0.73155 0.82541 0.84534 0.85636 0.88226 0.91260 0.92785 0.94398 0.95866 0.98890 1.00651 1.02619 1.03067 1.06429 1.07429 1.08807 1.11151 1.12054 1.14115 1.15702 1.17274 1.18772 1.20793 1.22734 1.23929 1.26204 1.28287 1.29966 1.30576 1.32894 1.43337 1.46871 1.49272 1.73607 22.41462 22.50320 22.53345 22.57721 22.58738 22.60624 22.64914 22.67128 22.68449 22.70707 22.71793 31.51523 41.58637 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 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 -18.71876 -14.03025 -9.98792 -9.93364 -9.92147 -9.91757 -9.90253 -9.89789 -9.89342 -9.89126 -9.88975 -9.88496 -9.88182 -0.93418 -0.84515 -0.79789 -0.70126 -0.65584 -0.65318 -0.62966 -0.62672 -0.58806 -0.52968 -0.50327 -0.48026 -0.46171 -0.45099 -0.42972 -0.42317 -0.40902 -0.40397 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0.22277 -0.02355 -0.10096 0.51351 -0.50403 0.01216 -0.04258 0.07792 -0.07276 -0.01578 0.04830 -0.12698 0.10197 0.08605 -0.01805 0.00966 0.01929 0.00046 -0.01393 0.01280 0.01510 -0.00923 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|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 1.13250 0.85921 0.96861 0.86743 1.30109 1.02895 1.05256 0.45622 0.22876 0.39456 1.15920 0.83111 0.81863 0.69572 0.95942 0.94685 1.16504 0.09158 0.06064 0.41851 1.17444 0.81389 0.72223 0.55884 0.83765 0.85732 0.85259 0.03683 -0.02744 -0.04575 1.17439 0.81403 0.72627 0.63270 0.84315 0.88215 0.87586 0.01788 0.16835 0.14028 1.17438 0.81409 0.72598 0.61110 0.84723 0.84739 0.90669 0.03432 0.04028 0.20847 1.17436 0.81412 0.72070 0.68642 0.86843 0.89589 0.87057 0.14848 0.20153 0.16118 1.17437 0.81409 0.72815 0.65079 0.92782 0.86456 0.84534 0.31597 0.10865 0.10902 1.17447 0.81405 0.75269 0.53508 0.83278 0.81612 0.92569 0.11275 0.15528 0.11949 1.17448 0.81409 0.75412 0.52216 0.85229 0.83512 0.88431 0.16909 0.21133 0.02110 1.17424 0.81422 0.72237 0.73955 0.93018 0.90259 0.87531 0.22840 0.22775 0.17153 1.17460 0.81394 0.78800 0.27730 0.87245 0.85257 0.73245 0.05442 0.04054 0.18252 1.17425 0.81435 0.73211 0.70033 0.80720 0.94199 0.93966 0.10836 0.19713 0.20215 1.17424 0.81438 0.73234 0.71085 0.96826 0.78131 0.94218 0.21184 0.09102 0.22223 0.51443 0.19047 0.51862 0.24744 0.51668 0.24352 0.51504 0.26732 0.51459 0.23844 0.51575 0.24355 0.51491 0.24352 0.51429 0.24639 0.51512 0.26106 0.50985 0.24672 0.50994 0.25683 0.50224 0.21194 0.51079 0.27069 0.51110 0.27176 0.51063 0.26310 0.51562 0.21399 0.51074 0.26270 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.289901 -0.146705 0.219418 -0.275055 -0.209925 -0.541687 -0.538763 -0.238396 -0.238098 -0.786143 0.211225 -0.617523 -0.648663 0.295094 0.233943 0.239803 0.217644 0.246961 0.240697 0.241568 0.239324 0.223816 0.243429 0.233226 0.285817 0.218514 0.217146 0.226275 0.270398 0.226561 0.00000 -4.80350800e-01 1.47597295e+00 3.58404609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2209 3.7515 0.9110 4.0490 -72.5549 -83.4110 -76.9996 -3.7593 -2.4291 -0.6987 5.1003 -5.7559 0.6556 -3.7593 -2.4291 -0.6987 -23.1036 -1.6680 -0.8937 8.4729 8.1989 3.7500 7.0712 -5.7283 4.2106 2.7607 -2030.0869 -617.0494 -465.6266 31.7236 -2.6097 -17.4504 -4.1546 -0.8702 8.7330 -443.2346 -415.3953 -182.8024 -1.1448 1.6172 -2.3815 0 -558.5579195 5.047E-9 2.654E-5 3.7919126,-4.2793466,0.487434,-2.7949464,-1.8059948,-0.5194497 C01 [X(C11H17N1O1)] -0.4803508 1.475973 0.3584046 @ 0.000029457 -0.000049321 -0.000055341 -0.000035679 -0.000048781 -0.000000829 0.000011597 -0.000045288 0.000097254 0.000018954 -0.000027349 -0.000034659 -0.000003017 0.000052432 0.000006118 0.000006933 0.000013222 -0.000038656 0.000039189 0.000000816 -0.000015711 -0.000049698 0.000011056 -0.000007305 0.000007597 -0.000030698 0.000028867 0.000002699 0.000009689 -0.000043992 -0.000020678 0.000096343 0.000054794 -0.000017130 0.000005118 0.000019749 0.000069103 0.000020595 -0.000038146 -0.000002865 0.000005428 0.000012211 -0.000009084 0.000001284 -0.000000667 -0.000034662 0.000007930 0.000006111 -0.000007200 -0.000004956 0.000002138 0.000000805 -0.000002057 0.000019185 0.000006053 0.000002306 0.000011117 0.000001855 -0.000001119 0.000004651 0.000002149 -0.000005757 0.000003028 0.000003122 0.000019969 0.000000315 0.000005607 -0.000000645 -0.000006037 -0.000001055 -0.000008989 -0.000006307 0.000014453 0.000003199 -0.000000100 0.000008815 0.000003004 -0.000009331 0.000007773 0.000008095 -0.000008708 -0.000012570 0.000005910 -0.000018302 -0.000036230 -0.000028702 0.000006358 -0.000006294 -0.000012733 0.000012196 162.12379999999996 AuxInfo=1/0/N:10,12,13,9,8,7,6,5,4,11,3,2,1/E:(2,3)/CRV:4.3,5.3,10.3,13.1/rA:30O1NCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s4;s5s8;s3;s1s2s3;s2;s2;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265255 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:10,12,13,9,8,7,6,5,4,11,3,2,1/E:(2,3)/CRV:4.3,5.3,10.3,13.1/rA:30O1NCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s4;s5s8;s3;s1s2s3;s2;s2;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29599.inp" -scrdir="/scratch/" chk=000265255-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265255 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000046 0.016570 0.004216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.3250231750 164 380 164 49 49 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 0 162.12379999999996 AuxInfo=1/0/N:10,12,13,9,8,7,6,5,4,11,3,2,1/E:(2,3)/CRV:4.3,5.3,10.3,13.1/rA:30O1NCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s4;s5s8;s3;s1s2s3;s2;s2;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313539 0.000000 2.468612 2.558915 0.000000 2.749267 3.863549 1.598696 0.000000 4.219570 4.446118 2.493573 2.274390 0.000000 3.639007 3.164427 1.588250 2.460956 1.579472 0.000000 3.234421 4.222051 2.430729 1.559624 1.560665 2.405646 0.000000 4.247681 5.065405 2.522948 1.532775 2.332675 2.892135 2.373342 0.000000 4.922733 5.350339 2.932536 2.339325 1.533895 2.502308 2.376372 1.365563 0.000000 3.408952 3.169039 1.554188 2.598020 3.650887 2.644014 3.818927 2.937045 3.552258 0.000000 1.274588 1.399587 1.560879 2.551737 3.597868 2.635132 3.083368 3.883077 4.357301 2.528363 0.000000 2.739850 1.475757 3.910694 5.005042 5.721761 4.560010 5.268309 6.345092 6.704194 4.487903 2.469926 0.000000 3.705254 1.469817 3.069753 4.613282 4.688714 3.167544 4.938355 5.507651 5.552162 3.328013 2.573819 2.471351 0.000000 2.416862 4.082246 2.254877 1.097150 3.327544 3.443615 2.278262 2.259326 3.323426 3.000663 2.688461 4.998136 5.070270 0.000000 5.052274 5.103849 3.483518 3.333356 1.101313 2.259700 2.288152 3.314949 2.249686 4.648449 4.429449 6.312646 5.213611 4.345633 0.000000 3.663007 2.812765 2.246984 3.216736 2.205186 1.104932 2.820441 3.904381 3.463214 3.407389 2.655891 4.061336 2.747943 4.081122 2.502535 0.000000 4.536584 3.712647 2.249693 3.235627 2.237389 1.105555 3.381730 3.252080 2.708478 2.677281 3.415846 5.161706 3.296333 4.230088 2.737373 1.791324 0.000000 4.004234 5.268629 3.447639 2.229254 2.230597 3.422558 1.102713 2.672186 2.672772 4.722652 4.078548 6.225769 6.037613 2.688563 2.694468 3.845090 4.315665 0.000000 2.759206 3.728759 2.662672 2.237794 2.250472 2.653947 1.103703 3.383356 3.391266 4.194669 2.739171 4.568291 4.590233 2.701652 2.735412 2.640571 3.746183 1.806257 0.000000 4.877866 5.787869 3.280267 2.338347 3.403600 3.852983 3.391674 1.093494 2.207253 3.242844 4.597503 7.040549 6.222806 2.693231 4.346198 4.902451 4.052170 3.542930 4.382641 0.000000 5.999925 6.271273 3.893971 3.411004 2.340598 3.267791 3.394809 2.211156 1.093845 4.289151 5.369688 7.666949 6.297728 4.357362 2.678148 4.194148 3.163767 3.543569 4.392804 2.698141 0.000000 3.849491 2.924018 2.230300 3.582364 4.315117 3.008280 4.632477 3.968656 4.390865 1.103905 2.802006 4.200327 2.691841 3.987431 5.197115 3.536605 2.819334 5.619513 4.849759 4.293636 5.039412 0.000000 4.348286 4.169161 2.192316 2.846996 3.578288 2.834373 4.034546 2.571069 3.076869 1.103739 3.496833 5.543704 4.138729 3.409015 4.538632 3.793300 2.576028 4.818915 4.642979 2.698838 3.595781 1.784691 0.000000 3.295365 3.537294 2.195807 2.814855 4.413494 3.586562 4.251730 3.257268 4.193797 1.105864 2.770016 4.629757 3.978584 2.802649 5.473917 4.308954 3.756940 5.043803 4.605849 3.309552 4.973368 1.781874 1.790053 0.000000 2.213823 2.099277 4.053079 4.833631 5.834557 4.897405 5.091809 6.285923 6.781279 4.753482 2.493813 1.099849 3.399040 4.620723 6.475318 4.490263 5.652323 5.931687 4.337482 6.947932 7.811417 4.690136 5.824129 4.712451 0.000000 3.483362 2.133507 4.531765 5.718049 6.565483 5.289353 6.180670 6.982826 7.422263 4.766136 3.192197 1.107705 2.749718 5.649704 7.210877 4.879060 5.740305 7.156463 5.569888 7.571062 8.353393 4.297530 5.836559 4.794605 1.801572 0.000000 3.520906 2.132050 4.566388 5.661024 6.017600 4.890542 5.652483 6.990229 7.172053 5.299023 3.214411 1.107393 2.747181 5.765662 6.434573 4.166018 5.488169 6.594827 4.830885 7.782878 8.099889 4.968248 6.296742 5.582847 1.803716 1.798276 0.000000 4.308500 2.126306 3.803241 5.366950 5.655901 4.104672 5.892685 6.205202 6.363811 3.652149 3.274972 2.743348 1.108962 5.716215 6.237185 3.814714 4.078394 6.988490 5.588709 6.790915 7.072353 2.776655 4.471921 4.145963 3.731991 2.555303 3.122635 0.000000 3.995997 2.136832 2.618590 4.191118 4.024731 2.446678 4.557385 4.826567 4.747529 2.753365 2.734081 3.427117 1.095803 4.825679 4.558069 2.270492 2.312483 5.652589 4.433861 5.530305 5.391033 2.141491 3.349904 3.629552 4.226520 3.756954 3.748283 1.788527 0.000000 4.339782 2.124627 3.854343 5.315735 5.024756 3.591828 5.347446 6.225504 6.084924 4.332611 3.300507 2.734193 1.108593 5.837456 5.337125 2.863227 3.732295 6.423321 4.862166 7.037301 6.786975 3.738373 5.068211 5.041577 3.725463 3.112297 2.542684 1.791356 1.784164 0.000000 C11H17NO 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 0 162.12379999999996 AuxInfo=1/0/N:10,12,13,9,8,7,6,5,4,11,3,2,1/E:(2,3)/CRV:4.3,5.3,10.3,13.1/rA:30O1NCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s4;s5s8;s3;s1s2s3;s2;s2;s4;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5830073 0.5753674 0.5424798 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= 6328 NPrTT= 31699 LenC2= 6089 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.54D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.259747926196 -558.192930634049 0.066817292147 -558.444130763522 -0.251200129473 -558.416614382714 0.027516380808 -558.513063377878 -0.096448995164 -558.557079203853 -0.044015825975 -558.557765119030 -0.000685915177 -558.557858341784 -0.000093222754 -558.557862152338 -0.000003810554 -558.557935983622 -0.000073831284 -558.557935846237 0.000000137386 -558.557936298334 -0.000000452098 -558.557936503085 -0.000000204750 -558.557936546478 -0.000000043393 -558.557936547786 -0.000000001308 -558.557936547860 -0.000000000074 -558.557936547877 -0.000000000016 -558.557936548 17 5.556606144654e+02 -3.008358623734e+03 1.039815049545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791961. 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= 13530 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= 6.06D-15 1.08D-09 XBig12= 1.51D+02 4.42D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 6.43D+01 1.29D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 1.77D-01 4.61D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 6.58D-05 7.52D-04. 46 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 4.63D-09 8.74D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 4.16D-13 5.81D-08. 1 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 2.44D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.275 2.914 111.135 2.776 4.608 105.923 210.397 7.320 217.497 3.919 27.176 190.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570.600S Mon Mar 5 10:19:12 2018 -18.71876 -14.03025 -9.98792 -9.93364 -9.92147 -9.91757 -9.90252 -9.89789 -9.89343 -9.89126 -9.88975 -9.88496 -9.88182 -0.93418 -0.84515 -0.79790 -0.70126 -0.65584 -0.65318 -0.62967 -0.62672 -0.58806 -0.52969 -0.50327 -0.48026 -0.46171 -0.45099 -0.42973 -0.42317 -0.40902 -0.40397 -0.37710 -0.36849 -0.35906 -0.35422 -0.35040 -0.33838 -0.33553 -0.32503 -0.31373 -0.29949 -0.29412 -0.29033 -0.27995 -0.27332 -0.26544 -0.20218 -0.19769 -0.18937 -0.02231 -0.01412 0.07257 0.07641 0.08910 0.09146 0.10977 0.11176 0.11570 0.11906 0.13071 0.13666 0.14350 0.14766 0.15164 0.16172 0.16245 0.16734 0.17225 0.18429 0.18625 0.19217 0.19367 0.20106 0.21171 0.21213 0.22205 0.23761 0.24287 0.25066 0.25906 0.27502 0.27611 0.28708 0.29682 0.30229 0.31093 0.31940 0.32924 0.33832 0.34687 0.35157 0.37026 0.38468 0.38969 0.40372 0.40830 0.42429 0.42678 0.43676 0.44633 0.46347 0.46950 0.48547 0.50839 0.51635 0.53379 0.53737 0.54965 0.56653 0.58382 0.60458 0.62764 0.65877 0.66818 0.67238 0.69106 0.71385 0.73153 0.82542 0.84534 0.85635 0.88226 0.91259 0.92785 0.94397 0.95866 0.98889 1.00651 1.02619 1.03067 1.06429 1.07430 1.08807 1.11150 1.12054 1.14115 1.15702 1.17274 1.18771 1.20793 1.22734 1.23929 1.26204 1.28287 1.29965 1.30575 1.32894 1.43336 1.46871 1.49271 1.73607 22.41462 22.50320 22.53345 22.57721 22.58738 22.60624 22.64914 22.67128 22.68449 22.70707 22.71793 31.51523 41.58637 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 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.289888 -0.146700 0.219262 -0.275067 -0.209960 -0.541532 -0.538804 -0.238344 -0.238096 -0.786081 0.211252 -0.617555 -0.648657 0.295104 0.233947 0.239771 0.217628 0.246972 0.240706 0.241558 0.239324 0.223806 0.243415 0.233220 0.285829 0.218522 0.217146 0.226276 0.270388 0.226559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.289888 -0.146700 0.219262 0.020037 0.023987 -0.084133 -0.051126 0.003214 0.001228 -0.085639 0.211252 0.103941 0.074566 0.00000 -4.80115611e-01 -1.48635734e+00 -3.12831793e-01 1.42274814e+02 2.91422365e+00 1.11135129e+02 2.77565385e+00 4.60765353e+00 1.05923116e+02 -15.2444 -4.8822 -0.0004 -0.0002 0.0008 9.0978 57.8520 82.1393 123.9659 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 57.7487 82.1151 123.9134 137.8248 143.9649 179.6101 218.7395 252.2171 278.7346 288.5822 304.7660 339.1288 386.5485 401.9169 453.6668 475.6559 490.7809 534.2829 641.0094 689.5270 713.5774 729.4076 753.7145 795.4573 817.1248 854.2374 901.8656 910.1372 921.2588 932.1036 939.0166 950.3765 972.2007 983.3232 1018.2614 1046.5073 1065.7145 1077.6682 1088.1813 1094.3111 1106.9909 1126.1924 1145.0015 1147.5765 1166.0410 1197.2607 1222.4071 1237.1264 1241.8820 1260.3612 1270.7038 1284.5183 1323.8136 1367.4625 1391.6177 1405.0956 1441.2312 1460.2598 1471.6540 1475.0987 1477.7169 1481.2619 1486.5656 1497.5473 1501.5642 1556.9479 1581.6269 2955.3689 2965.1968 2983.4716 2995.6814 3016.7662 3023.5119 3037.5978 3058.4022 3072.7335 3075.8083 3085.5453 3097.3197 3120.6640 3120.8444 3148.8905 3154.9335 3182.3771 3.1500 2.4207 2.2009 1.1177 2.7736 2.2447 1.1581 3.0483 3.3711 2.2603 2.7782 2.5239 2.0661 3.1518 2.7975 3.4099 2.0362 3.5613 4.6538 3.8040 6.0893 1.6641 4.1080 2.9996 3.7310 2.4311 2.2287 2.2775 1.7008 2.0868 2.0967 1.8911 2.1069 1.6987 1.3814 1.3814 1.3521 1.7646 1.2544 1.2232 1.4831 1.6015 1.4574 1.5959 3.0057 1.6781 2.1049 2.5205 1.8670 1.3767 1.6780 1.4749 1.7604 2.6235 1.2579 1.1885 1.1869 1.0709 1.0624 1.0763 1.0575 1.0921 1.0520 1.0823 1.1573 5.9770 5.6988 1.0400 1.0367 1.0358 1.0590 1.1006 1.0596 1.1014 1.1052 1.0902 1.0986 1.0993 1.1065 1.0902 1.0964 1.0872 1.0918 1.1097 0.0062 0.0096 0.0199 0.0125 0.0339 0.0427 0.0326 0.1143 0.1543 0.1109 0.1520 0.1710 0.1819 0.3000 0.3392 0.4545 0.2890 0.5990 1.1267 1.0656 1.8268 0.5217 1.3750 1.1183 1.4678 1.0452 1.0681 1.1115 0.8505 1.0682 1.0893 1.0064 1.1733 0.9677 0.8439 0.8914 0.9048 1.2074 0.8751 0.8630 1.0708 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