Gaussian 09 GINC-KIMIK2079 CBGUSER 000187076 EM64L-G09RevD.01 12-Oct-2017 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 210.1665999999999 0 1 AuxInfo=1/0/N:11,14,10,15,6,17,5,9,13,7,12,4,16,8,3,2,1/CRV:4.3,6.3,9.3,11.3,13.3,14.3/rA:38ONCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s3;s2s5;s6;s3;s8s10;s8;s2;s12;s1s13;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24846.inp" -scrdir="/scratch/" chk=000187076.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187076 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 17 16 38 7 9 14 4 5 8 11 6 7 18 9 19 20 10 21 22 23 24 12 13 25 26 12 27 28 29 30 31 15 16 32 33 34 35 17 36 17 37 1.3786 0.9864 1.4993 1.5002 1.4943 1.5567 1.5491 1.5261 1.544 1.5367 1.5456 1.1186 1.5339 1.1094 1.106 1.5327 1.1084 1.1062 1.1106 1.1114 1.4134 1.3991 1.1119 1.111 1.5057 1.1101 1.1116 1.0958 1.0963 1.0943 1.4035 1.4009 1.0894 1.1018 1.0997 1.1016 1.3961 1.0904 1.3995 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 16 7 7 9 4 4 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 19 4 4 4 10 10 21 2 2 2 4 4 23 3 3 12 2 2 2 5 5 25 6 6 6 12 12 27 3 3 3 29 29 30 8 8 10 8 8 16 2 2 2 33 33 34 12 12 17 1 1 13 15 15 16 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 38 9 14 14 5 8 11 8 11 11 6 7 18 7 18 18 9 19 20 19 20 20 10 21 22 21 22 22 4 23 24 23 24 24 12 13 13 5 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 10 15 15 16 32 32 33 34 35 34 35 35 17 36 36 13 17 17 16 37 37 111.9163 109.9192 110.2143 110.3314 107.8234 110.9563 110.2449 112.7526 108.229 106.8052 110.3806 111.8029 107.7697 110.2631 108.8249 107.6848 112.5334 108.8084 110.6319 108.9911 109.6455 106.0031 112.523 109.0831 110.0896 109.6243 109.7167 105.5653 109.8579 107.9541 112.6288 109.1325 110.1386 107.0142 121.223 119.4125 119.3013 108.8328 113.1274 108.0931 110.0963 109.5723 107.048 114.5492 108.9786 109.3622 109.589 108.4132 105.5656 111.2292 111.3768 111.6308 107.0174 107.6792 107.687 122.8383 119.7961 117.3542 119.4403 121.4717 119.0879 108.8789 115.0607 108.9693 108.354 106.8851 108.3903 121.5554 119.652 118.7926 115.1515 122.5486 122.2998 117.6058 120.8319 121.5622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 38 38 9 9 9 14 14 14 7 7 7 14 14 14 7 7 7 9 9 9 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 8 8 8 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 13 13 3 3 12 12 6 6 27 27 28 28 8 8 10 10 8 8 32 32 12 12 36 36 1 1 13 13 1 1 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 13 17 4 23 24 4 23 24 5 25 26 5 25 26 33 34 35 33 34 35 6 7 18 6 7 18 6 7 18 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 10 21 22 10 21 22 10 21 22 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 12 27 28 12 27 28 12 27 28 10 15 10 15 16 32 16 32 8 15 8 15 8 15 17 36 17 36 1 17 1 17 16 37 16 37 15 37 15 37 -179.5319 0.4065 -61.8327 179.2634 61.3384 176.3478 57.4438 -60.4812 62.3011 -60.4118 -178.7658 -175.9492 61.338 -57.0161 -177.306 60.8724 -61.0656 61.119 -60.7026 177.3594 -176.1381 -53.0081 65.1417 -52.2092 70.9208 -170.9294 65.9054 -170.9647 -52.8149 54.5132 -66.3842 177.5478 -68.3222 170.7803 54.7124 173.76 52.8626 -63.2054 25.5153 -157.3947 146.5825 -36.3275 -94.6663 82.4237 176.5271 -64.1836 56.2276 58.8206 178.1099 -61.479 -62.8356 56.4537 176.8648 59.3593 -62.5237 -177.9192 -64.6626 173.4543 58.0589 177.4342 55.5511 -59.8443 57.8781 176.0552 -66.7444 -178.9253 -60.7482 56.4522 -60.3223 57.8548 175.0552 -59.8396 64.6798 -177.8423 60.9531 -174.5275 -57.0496 176.5753 -58.9053 58.5726 -36.9699 -160.122 84.9402 84.6057 -38.5465 -153.4842 -159.9007 76.9472 -37.9905 -3.9072 177.3543 178.9995 0.261 -177.5644 2.3257 -0.4179 179.4721 9.2415 -171.9911 132.0646 -49.168 -113.1849 65.5825 -0.0171 -179.993 -178.8238 1.2004 -179.717 0.3445 0.3904 -179.5482 -0.0648 -179.9606 179.9113 0.0155 179.9663 -0.1387 -0.0997 179.7953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9840 LenP2D= 32930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.02D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00307 0.00445 0.00489 0.00618 0.00777 0.01021 0.01278 0.01570 0.01597 0.01974 0.02068 0.02072 0.02090 0.02093 0.02098 0.02106 0.02124 0.02945 0.03154 0.03706 0.03881 0.04218 0.04496 0.04643 0.04924 0.05133 0.05345 0.05538 0.05544 0.05652 0.05756 0.05849 0.06534 0.06836 0.06994 0.07255 0.07824 0.08186 0.08452 0.08500 0.08642 0.08889 0.09184 0.09521 0.09636 0.11633 0.12453 0.13585 0.15276 0.15705 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16061 0.16094 0.16238 0.16921 0.18025 0.18291 0.22494 0.22822 0.23751 0.24952 0.25272 0.25516 0.26792 0.26929 0.27609 0.27855 0.28485 0.28791 0.29522 0.31239 0.31516 0.31791 0.31886 0.32336 0.32410 0.32440 0.32485 0.32519 0.32564 0.32621 0.32689 0.32797 0.33001 0.33323 0.33495 0.33525 0.33613 0.34121 0.34226 0.34434 0.34802 0.35466 0.35570 0.39651 0.41901 0.44624 0.45333 0.45563 0.48470 0.49882 0.50571 RFO step: Lambda=-1.24061683D-06. 1 2 3 0.00174560 0.00000192 0.00000000 0.00000230 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.66777 1.86955 2.79837 2.80183 2.78738 2.96097 2.94848 2.92336 2.94980 2.92088 2.92586 2.09579 2.90553 2.09302 2.08928 2.91999 2.08968 2.09323 2.09301 2.11926 2.70098 2.67733 2.11966 2.09095 2.88653 2.09295 2.09646 2.08945 2.08574 2.09176 2.67741 2.66105 2.06721 2.08809 2.11855 2.08823 2.66192 2.07401 2.67207 2.07478 1.92904 1.92574 1.95585 1.95958 1.87435 1.93165 1.92499 1.98059 1.87423 1.87738 1.94174 1.95419 1.86431 1.93502 1.90225 1.86253 1.98281 1.87729 1.93549 1.88444 1.91453 1.86443 1.94874 1.90652 1.91894 1.91478 1.91272 1.86003 1.95280 1.89113 1.93004 1.89819 1.91880 1.87053 2.11807 2.09061 2.07163 1.92017 1.94348 1.89249 1.91807 1.91521 1.87359 1.98342 1.91553 1.90864 1.91038 1.89624 1.84437 1.92436 1.95636 1.92746 1.87313 1.88739 1.89296 2.14287 2.07551 2.06453 2.11877 2.11671 2.04770 1.91447 1.97854 1.91540 1.88292 1.88668 1.88336 2.13418 2.07278 2.07622 2.03828 2.14428 2.10062 2.06563 2.10567 2.11188 -3.13786 0.00161 -1.05209 3.13853 1.09324 3.03368 0.94111 -1.10418 1.04874 -1.08225 -3.13981 -3.03913 1.11306 -0.94450 -3.09042 1.08695 -1.02010 1.01393 -1.09188 3.08426 -3.05734 -0.88122 1.15175 -0.88677 1.28935 -2.96087 1.18865 -2.91841 -0.88545 0.91328 -1.17128 3.07908 -1.22730 2.97132 0.93850 2.98351 0.89895 -1.13388 0.41358 -2.81050 2.52219 -0.70190 -1.69044 1.36867 3.02297 -1.17466 0.93818 0.98570 3.07126 -1.09909 -1.15201 0.93355 3.04639 1.07136 -1.04961 -3.08493 -1.11550 3.04671 1.01140 3.12258 1.00161 -1.03371 0.98553 3.07395 -1.16616 -3.11781 -1.02939 1.01369 -1.04850 1.03992 3.08299 -1.01480 1.13119 -3.09560 1.06569 -3.07151 -1.01512 3.09127 -1.04592 1.01047 -0.72309 -2.86852 1.39893 1.39310 -0.75234 -2.76807 -2.85356 1.28419 -0.73155 -0.09939 3.06811 3.12382 0.00814 -3.06958 0.06672 -0.00829 3.12801 0.24831 -2.91904 2.39657 -0.77078 -1.88059 1.23524 -0.00269 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0.00062 0.00059 0.00137 0.00133 -0.00030 0.00042 -0.00065 0.00006 -0.00023 -0.00094 -0.00020 -0.00091 2.66707 1.86924 2.79865 2.80191 2.78734 2.96053 2.94838 2.92383 2.95006 2.92116 2.92615 2.09569 2.90572 2.09288 2.08937 2.91987 2.08994 2.09320 2.09316 2.11891 2.70121 2.67781 2.11938 2.09118 2.88612 2.09294 2.09673 2.08935 2.08580 2.09164 2.67734 2.66126 2.06689 2.08826 2.11802 2.08843 2.66232 2.07395 2.67195 2.07451 1.92987 1.92600 1.95608 1.95997 1.87404 1.93166 1.92475 1.98149 1.87426 1.87698 1.94132 1.95380 1.86491 1.93499 1.90251 1.86257 1.98257 1.87774 1.93579 1.88446 1.91446 1.86394 1.94846 1.90635 1.91918 1.91511 1.91316 1.85945 1.95251 1.89120 1.93028 1.89811 1.91909 1.87028 2.11803 2.09065 2.07145 1.92003 1.94407 1.89250 1.91789 1.91531 1.87321 1.98322 1.91576 1.90819 1.91133 1.89622 1.84383 1.92448 1.95638 1.92795 1.87284 1.88727 1.89271 2.14251 2.07578 2.06462 2.11854 2.11695 2.04767 1.91425 1.97904 1.91525 1.88311 1.88608 1.88358 2.13413 2.07277 2.07629 2.03780 2.14439 2.10100 2.06545 2.10586 2.11187 -3.13835 0.00115 -1.05184 3.13901 1.09383 3.03302 0.94069 -1.10449 1.04819 -1.08287 -3.14032 -3.03887 1.11326 -0.94420 -3.08958 1.08736 -1.02021 1.01394 -1.09231 3.08331 -3.05840 -0.88294 1.15024 -0.88691 1.28856 -2.96146 1.18787 -2.91985 -0.88668 0.91473 -1.17002 3.08050 -1.22623 2.97221 0.93954 2.98453 0.89978 -1.13289 0.41467 -2.81204 2.52352 -0.70319 -1.68880 1.36768 3.02598 -1.17193 0.94094 0.98920 3.07447 -1.09584 -1.14938 0.93589 3.04877 1.07234 -1.04876 -3.08342 -1.11368 3.04841 1.01375 3.12420 1.00311 -1.03155 0.98637 3.07465 -1.16564 -3.11783 -1.02955 1.01334 -1.04821 1.04007 3.08296 -1.01500 1.13150 -3.09580 1.06592 -3.07076 -1.01488 3.09090 -1.04578 1.01011 -0.72554 -2.87224 1.39598 1.39048 -0.75622 -2.77118 -2.85643 1.28005 -0.73491 -0.10201 3.06552 3.12379 0.00812 -3.06751 0.06802 -0.00876 3.12676 0.25159 -2.91577 2.40072 -0.76664 -1.87659 1.23923 -0.00229 3.14045 -3.11912 0.02362 -3.14028 0.00335 0.00715 -3.13241 -0.00315 -3.13973 3.13729 0.00071 -3.13678 -0.00022 0.00266 3.13922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000051 0.007807 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.016784e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 17 16 38 7 9 14 4 5 8 11 6 7 18 9 19 20 10 21 22 23 24 12 13 25 26 12 27 28 29 30 31 15 16 32 33 34 35 17 36 17 37 1.4117 0.9893 1.4808 1.4827 1.475 1.5669 1.5603 1.547 1.561 1.5457 1.5483 1.109 1.5375 1.1076 1.1056 1.5452 1.1058 1.1077 1.1076 1.1215 1.4293 1.4168 1.1217 1.1065 1.5275 1.1075 1.1094 1.1057 1.1037 1.1069 1.4168 1.4082 1.0939 1.105 1.1211 1.105 1.4086 1.0975 1.414 1.0979 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 16 7 7 9 4 4 4 5 5 8 3 3 3 6 6 7 3 3 3 9 9 19 4 4 4 10 10 21 2 2 2 4 4 23 3 3 12 2 2 2 5 5 25 6 6 6 12 12 27 3 3 3 29 29 30 8 8 10 8 8 16 2 2 2 33 33 34 12 12 17 1 1 13 15 15 16 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 38 9 14 14 5 8 11 8 11 11 6 7 18 7 18 18 9 19 20 19 20 20 10 21 22 21 22 22 4 23 24 23 24 24 12 13 13 5 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 10 15 15 16 32 32 33 34 35 34 35 35 17 36 36 13 17 17 16 37 37 110.5258 110.3367 112.062 112.2755 107.3922 110.6753 110.2941 113.4794 107.3857 107.566 111.2537 111.9666 106.8168 110.8687 108.9909 106.715 113.6065 107.5606 110.8955 107.9702 109.6942 106.8239 111.6546 109.2355 109.9472 109.7088 109.5908 106.5716 111.8874 108.3538 110.5831 108.7584 109.939 107.1734 121.3565 119.7832 118.6956 110.0177 111.3533 108.4317 109.8974 109.7336 107.3487 113.6418 109.7516 109.3569 109.4569 108.6467 105.6744 110.2574 112.0914 110.4356 107.3226 108.1393 108.4585 122.7773 118.9179 118.2887 121.3965 121.2784 117.3245 109.6909 113.3618 109.7442 107.8832 108.099 107.9086 122.2797 118.7613 118.9589 116.7849 122.8582 120.3568 118.3516 120.6458 121.0021 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 38 38 9 9 9 14 14 14 7 7 7 14 14 14 7 7 7 9 9 9 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 8 8 8 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 13 13 3 3 12 12 6 6 27 27 28 28 8 8 10 10 8 8 32 32 12 12 36 36 1 1 13 1 1 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 13 17 4 23 24 4 23 24 5 25 26 5 25 26 33 34 35 33 34 35 6 7 18 6 7 18 6 7 18 9 19 20 9 19 20 9 19 20 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 10 21 22 10 21 22 10 21 22 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 12 27 28 12 27 28 12 27 28 10 15 10 15 16 32 16 32 8 15 8 15 8 15 17 36 17 36 1 17 1 17 16 37 16 37 15 37 15 -179.7863 0.0924 -60.2803 179.8245 62.6378 173.8168 53.9217 -63.265 60.0883 -62.0085 -179.8981 -174.1293 63.7739 -54.1157 -177.0682 62.2775 -58.4474 58.0942 -62.56 176.715 -175.1725 -50.4899 65.9903 -50.8082 73.8744 -169.6454 68.1048 -167.2126 -50.7324 52.3269 -67.1096 176.4181 -70.3193 170.2442 53.7719 170.9424 51.506 -64.9664 23.6966 -161.0299 144.5107 -40.2157 -96.8548 78.4187 173.2033 -67.303 53.7537 56.4766 175.9703 -62.9731 -66.0051 53.4886 174.5452 61.3846 -60.1383 -176.7533 -63.9133 174.5638 57.9488 178.9107 57.3879 -59.2271 56.4668 176.1246 -66.8161 -178.6372 -58.9794 58.0799 -60.0749 59.5829 176.6422 -58.1435 64.8126 -177.3648 61.0593 -175.9846 -58.162 177.1169 -59.9271 57.8955 -41.4298 -164.3542 80.1526 79.8187 -43.1057 -158.5988 -163.4972 73.5784 -41.9147 -5.6948 175.7899 178.9815 0.4663 -175.8742 3.8229 -0.4752 179.2219 14.2273 -167.2486 137.3133 -44.1626 -107.7499 70.7742 -0.1543 179.8909 -178.7367 1.3086 -179.96 0.1581 0.3314 -179.5505 -0.1636 -179.917 179.7911 0.0377 -179.711 0.0415 0.1635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,14,10,15,6,17,5,9,13,7,12,4,16,8,3,2,1/CRV:4.3,6.3,9.3,11.3,13.3,14.3/rA:38ONCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s3;s2s5;s6;s3;s8s10;s8;s2;s12;s1s13;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.518693 0.000000 4.870521 2.973792 0.000000 6.123001 2.492258 1.556698 0.000000 5.053887 2.467611 1.549090 2.509823 0.000000 6.482177 3.850330 2.539855 1.536683 3.882434 0.000000 6.361840 1.499314 2.568978 1.545644 2.910858 2.528952 0.000000 3.638090 3.758312 1.526086 2.539996 2.560708 2.923589 3.149213 0.000000 5.346530 1.500223 2.563906 2.931819 1.533877 4.339641 2.455864 3.154682 0.000000 5.660592 4.437439 3.022450 2.552462 4.407631 1.532724 3.069325 2.563704 4.689526 0.000000 5.363911 4.321458 1.543993 2.543742 2.505986 3.060432 3.920017 2.464819 3.892622 3.717506 0.000000 4.155744 4.398775 2.561774 2.886137 3.814599 2.556153 3.366212 1.413361 4.161883 1.505667 3.354675 0.000000 2.346178 4.504021 2.526592 3.813497 2.937661 4.320930 4.242885 1.399130 3.480373 3.830203 3.204447 2.427081 0.000000 7.247669 1.494253 4.377547 3.821409 3.801569 4.982893 2.455395 4.899558 2.457890 5.371047 5.789503 5.367413 5.510435 0.000000 3.678327 5.532564 3.844832 4.274489 4.945481 3.835211 4.560208 2.436947 5.166131 2.485705 4.533392 1.403475 2.795514 6.311817 0.000000 1.378601 5.607760 3.813863 4.932006 4.307445 5.158175 5.224037 2.417998 4.634508 4.283333 4.419026 2.779423 1.400862 6.424711 2.391341 0.000000 2.436256 6.078783 4.361863 5.150840 5.172124 4.996588 5.387642 2.836632 5.389509 3.790854 4.996147 2.443258 2.452829 6.808756 1.396074 1.399538 0.000000 7.008680 2.714943 2.176540 1.118562 2.759751 2.172983 2.165781 3.483733 3.317252 3.506319 2.698925 3.947563 4.666196 4.074327 5.348165 5.884646 6.199801 0.000000 6.070089 2.707538 2.176854 2.780669 1.109433 4.210743 3.311690 3.498029 2.165913 5.047331 2.665496 4.681263 3.963485 4.067833 5.904795 5.355253 6.212079 2.563226 0.000000 4.445334 3.430165 2.197813 3.488042 1.106018 4.719104 3.925814 2.786565 2.171814 5.054484 2.778229 4.181902 2.628108 4.616120 5.114980 3.958869 5.053636 3.778078 1.769375 0.000000 6.734470 4.650981 2.788482 2.168816 4.215177 1.108429 3.484812 3.274352 4.990551 2.172332 2.698693 3.016722 4.594469 5.907691 4.235028 5.450985 5.336169 2.463966 4.408048 4.938014 0.000000 7.493325 4.139278 3.504935 2.180133 4.684771 1.106240 2.756817 3.960093 4.945288 2.171882 4.035829 3.470943 5.357764 5.083678 4.639932 6.154415 5.888407 2.506515 4.887212 5.620271 1.763645 0.000000 7.410684 2.123211 3.522112 2.178937 3.904962 2.768308 1.110624 4.144094 3.409033 3.462058 4.709236 4.131458 5.309634 2.654826 5.289076 6.233062 6.255268 2.471196 4.112347 4.963484 3.743837 2.532474 0.000000 5.782579 2.182964 2.875620 2.192487 3.357233 2.749244 1.111370 2.875551 2.756415 2.683539 4.320845 2.813662 3.880791 2.751449 3.789726 4.618184 4.611893 3.095853 4.028414 4.200276 3.792243 3.061311 1.786329 0.000000 4.556820 2.190295 2.856154 3.361898 2.182005 4.538665 2.756945 2.865006 1.111906 4.514005 4.278815 3.759818 2.956232 2.768938 4.523918 3.882546 4.600631 4.024338 3.091322 2.507147 5.265665 5.205439 3.764931 2.591235 0.000000 5.865278 2.126118 3.519277 3.932825 2.174623 5.395860 3.410306 4.151522 1.111041 5.800373 4.675068 5.232614 4.247195 2.656696 6.172458 5.367522 6.254956 4.126608 2.478205 2.496525 6.003657 5.956524 4.231475 3.760327 1.787485 0.000000 6.116261 5.524493 3.874354 3.475862 5.350595 2.165225 4.135530 3.340692 5.761140 1.110082 4.235212 2.149434 4.495522 6.461698 2.703144 4.756284 4.053846 4.300070 5.946877 5.924599 2.369059 2.613755 4.413922 3.769847 5.573730 6.870480 0.000000 6.081646 4.389464 3.714345 3.008609 4.898407 2.171319 2.968607 3.223344 4.836142 1.111597 4.658652 2.135418 4.399484 5.037678 2.799573 4.728361 4.107414 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3.270776 3.427266 1.089400 5.590036 3.884361 2.152448 3.425120 4.870700 3.571788 1.942374 5.184458 6.008959 5.736095 4.451177 2.923921 3.831894 5.445267 5.318682 2.798582 3.886123 4.123334 0.000000 7.642599 2.124174 4.972585 4.610343 4.077866 5.904189 3.407048 5.582108 2.697320 6.354804 6.305903 6.228503 6.017492 1.101779 7.160892 6.973617 7.517704 4.722098 4.206153 4.755330 6.755538 6.052333 3.649937 3.768767 3.120207 2.418484 7.455748 6.091041 6.792075 7.079391 6.344632 5.909604 0.000000 6.831790 2.198692 4.672027 4.234342 4.220059 5.226028 2.783628 4.848455 2.785099 5.297710 6.180203 5.173307 5.340193 1.099713 5.910117 6.047003 6.330140 4.727030 4.722841 4.913017 6.224840 5.373658 3.070612 2.621787 2.640280 3.067906 6.376010 4.826659 6.715130 6.761625 6.478883 5.525350 1.785034 0.000000 8.183298 2.125182 4.974423 4.096862 4.587123 5.088822 2.695429 5.579546 3.409695 5.596478 6.317965 5.871314 6.359940 1.101580 6.857322 7.267134 7.516073 4.213334 4.713677 5.506477 6.036448 4.948181 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0.21670 1.17442 0.81391 0.77553 0.30747 0.87066 0.81025 0.87121 0.00333 -0.01015 0.10562 1.17427 0.81409 0.74097 0.54715 0.91257 0.89720 0.85243 0.20243 0.10691 0.21489 0.51216 0.26544 0.51124 0.26972 0.51725 0.29150 0.51642 0.26165 0.51534 0.27362 0.51573 0.27794 0.51623 0.26541 0.51375 0.27505 0.51498 0.28225 0.51277 0.26755 0.51300 0.25837 0.51508 0.25860 0.51638 0.25517 0.51641 0.26233 0.51561 0.22736 0.51479 0.26012 0.51607 0.28779 0.51496 0.26143 0.52035 0.24276 0.51964 0.25346 0.48655 0.16132 1.2019 -1.0614 1.4036 2.1310 -96.1406 -101.3883 -100.7647 0.4535 4.2918 0.1447 3.2906 -1.9571 -1.3335 0.4535 4.2918 0.1447 115.6165 -9.1015 -2.9908 0.9960 9.3051 42.0071 7.8675 0.5119 4.7461 2.9560 -2565.8562 -1384.9254 -956.5759 137.9444 111.1953 -32.9799 -22.4085 11.0872 -24.8204 -686.9008 -598.2459 -378.7591 34.0207 17.8058 4.8182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,14,10,15,6,17,5,9,13,7,12,4,16,8,3,2,1/CRV:4.3,6.3,9.3,11.3,13.3,14.3/rA:38ONCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s3;s2s5;s6;s3;s8s10;s8;s2;s12;s1s13;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.736171 0.000000 4.961526 3.001770 0.000000 6.238655 2.509881 1.566879 0.000000 5.188115 2.474474 1.560267 2.520133 0.000000 6.580595 3.869043 2.569054 1.545665 3.910644 0.000000 6.552773 1.480831 2.582113 1.548299 2.895360 2.547808 0.000000 3.720327 3.820397 1.546975 2.561226 2.598247 2.946495 3.201612 0.000000 5.590130 1.482662 2.592263 2.939095 1.537542 4.361322 2.432535 3.232460 0.000000 5.773777 4.434004 3.064182 2.557216 4.435981 1.545194 3.072998 2.596151 4.706046 0.000000 5.414362 4.343145 1.560966 2.566779 2.515259 3.125222 3.940545 2.507454 3.915535 3.828663 0.000000 4.247047 4.452068 2.595602 2.906887 3.855386 2.571740 3.422994 1.429297 4.230564 1.527486 3.430117 0.000000 2.401586 4.632094 2.564712 3.864267 3.020421 4.358148 4.344030 1.416782 3.639296 3.874100 3.224946 2.448426 0.000000 7.555128 1.475018 4.408734 3.828929 3.803718 4.995828 2.451405 4.992642 2.456000 5.375826 5.805682 5.456241 5.690210 0.000000 3.741562 5.622671 3.882493 4.314406 4.997181 3.866462 4.657550 2.451271 5.269125 2.528215 4.598207 1.416822 2.794704 6.462239 0.000000 1.411725 5.769238 3.871187 5.009191 4.398608 5.222682 5.369956 2.463514 4.818536 4.363073 4.455959 2.837153 1.408169 6.662744 2.423914 0.000000 2.481623 6.210371 4.405553 5.206469 5.242841 5.038475 5.514682 2.860884 5.539008 3.847066 5.042378 2.474535 2.448451 7.020170 1.408629 1.413997 0.000000 7.098779 2.722709 2.165776 1.109042 2.756721 2.175942 2.148240 3.488388 3.303090 3.508293 2.683975 3.955608 4.697804 4.053593 5.371815 5.937776 6.234385 0.000000 6.184266 2.706837 2.168861 2.775845 1.107577 4.221838 3.278330 3.519318 2.154427 5.062402 2.636206 4.706940 4.025849 4.044220 5.941072 5.426785 6.265163 2.549115 0.000000 4.561414 3.430139 2.210725 3.500874 1.105601 4.755279 3.911096 2.820913 2.175345 5.095244 2.800908 4.225468 2.702538 4.616891 5.162410 4.033843 5.114728 3.778592 1.777053 0.000000 6.757570 4.674919 2.800824 2.176719 4.242942 1.105811 3.499947 3.256840 5.011086 2.182412 2.755614 2.988483 4.576424 5.919960 4.205691 5.445071 5.306933 2.483248 4.427446 4.973774 0.000000 7.611671 4.149037 3.529966 2.187293 4.703922 1.107691 2.775704 3.990972 4.954512 2.182292 4.085553 3.499118 5.407417 5.082043 4.693102 6.238163 5.953257 2.507055 4.886309 5.646948 1.774405 0.000000 7.593596 2.110089 3.529221 2.174136 3.892750 2.766231 1.107573 4.182130 3.385141 3.439156 4.721293 4.168410 5.397559 2.638735 5.371543 6.367659 6.369801 2.458418 4.084086 4.950587 3.748209 2.532301 0.000000 5.980156 2.149006 2.889872 2.199812 3.331961 2.782861 1.121463 2.926659 2.721622 2.692062 4.362826 2.878876 3.978826 2.753242 3.903992 4.773665 4.755397 3.088138 3.993302 4.172534 3.815104 3.103529 1.793849 0.000000 4.844075 2.160449 2.888847 3.363498 2.189998 4.555170 2.728598 2.949491 1.121674 4.519872 4.326850 3.828373 3.143331 2.774461 4.634741 4.102628 4.774163 4.008609 3.090540 2.519593 5.279270 5.210838 3.731354 2.535819 0.000000 6.118754 2.111869 3.540449 3.938125 2.176510 5.413474 3.384398 4.221646 1.106485 5.812314 4.683396 5.296409 4.403881 2.646727 6.272142 5.551701 6.405324 4.113264 2.472324 2.496264 6.022640 5.960274 4.205962 3.721314 1.795168 0.000000 6.222337 5.521479 3.951064 3.497659 5.413970 2.184254 4.132583 3.392579 5.792407 1.107543 4.411316 2.164927 4.549444 6.450042 2.715091 4.829710 4.087482 4.326317 6.000519 6.010204 2.416795 2.609353 4.371985 3.763638 5.590305 6.898269 0.000000 6.198763 4.306382 3.701382 2.968440 4.851158 2.180542 2.912543 3.220800 4.767678 1.109400 4.722388 2.155832 4.419936 4.969604 2.884252 4.812135 4.195662 3.931228 5.513024 5.576343 3.071372 2.403549 3.093910 2.288511 4.479181 5.848187 1.766732 0.000000 4.900276 4.951282 2.203257 3.528401 2.719412 4.145583 4.752795 2.796120 4.212392 4.628116 1.105689 3.912867 3.000279 6.381111 4.867557 4.185273 5.006549 3.683191 2.907481 2.546615 3.777739 5.150703 5.635891 5.076498 4.538099 4.834059 5.178914 5.523371 0.000000 5.599578 5.069014 2.225021 2.897199 3.502243 2.869052 4.375466 2.719226 4.786244 3.462673 1.103725 3.220656 3.544184 6.502450 4.293042 4.546271 4.875823 3.115730 3.690678 3.799416 2.199687 3.833115 5.043210 4.683925 5.072522 5.649994 3.788154 4.492601 1.779746 0.000000 6.445351 4.399668 2.206454 2.763634 2.777606 3.455462 4.140697 3.482202 4.161324 4.497158 1.106912 4.361135 4.242390 5.868826 5.613058 5.526380 6.126566 2.412853 2.432583 3.202170 3.023124 4.214475 4.770192 4.803776 4.811811 4.799341 5.082643 5.330318 1.791612 1.793628 0.000000 2.562780 4.706179 2.784182 4.256165 2.726855 5.018631 4.734738 2.193920 3.479647 4.782561 3.269175 3.453185 1.093921 5.780590 3.887833 2.143316 3.419792 4.911351 3.651772 2.039539 5.178589 6.063459 5.829855 4.542392 3.130620 4.018577 5.511943 5.333350 2.768227 3.838920 4.158824 0.000000 7.950925 2.120136 5.001960 4.623136 4.079030 5.922675 3.405098 5.672052 2.694609 6.364162 6.313023 6.315198 6.196822 1.104970 7.305878 7.207661 7.724668 4.709954 4.186112 4.750846 6.774279 6.056829 3.644580 3.765329 3.125864 2.407104 7.454260 6.023887 6.769935 7.128046 6.294868 6.104417 0.000000 7.170024 2.178064 4.716776 4.250008 4.233114 5.246463 2.785335 4.952344 2.792582 5.301324 6.225128 5.269859 5.536850 1.121090 6.075194 6.311163 6.566186 4.718862 4.716127 4.924473 6.243948 5.380728 3.055147 2.615977 2.643031 3.067372 6.356603 4.751429 6.747727 6.849813 6.467532 5.731083 1.799610 0.000000 8.477012 2.120865 4.998174 4.096596 4.589550 5.085769 2.693174 5.660759 3.409289 5.583921 6.323360 5.946653 6.524046 1.105043 6.996626 7.491473 7.715008 4.187952 4.690355 5.508279 6.035286 4.929301 2.401078 3.111132 3.787557 3.650436 6.593310 5.083111 7.027218 6.930250 6.282744 6.698122 1.789059 1.799960 0.000000 4.638237 6.314403 4.761457 4.931373 5.954892 4.197251 5.202519 3.441951 6.143028 2.696264 5.442109 2.169870 3.892220 7.051146 1.097519 3.417687 2.164688 5.981261 6.859511 6.206079 4.545292 4.842017 5.745105 4.390845 5.505703 7.172589 2.529371 2.860012 5.806758 4.998638 6.407880 4.985296 7.970713 6.606211 7.465451 0.000000 2.756345 7.218743 5.503257 6.270361 6.309608 6.008455 6.517030 3.958788 6.542730 4.711337 6.092691 3.466308 3.448411 7.935257 2.183195 2.191822 1.097926 7.310167 7.343659 6.126008 6.261542 6.871620 7.330799 5.685639 5.706479 7.369519 4.795268 4.967354 6.004303 5.864992 7.185788 4.326451 8.635722 7.388243 8.624918 2.499723 0.000000 0.989325 7.527750 5.794767 6.986996 6.115572 7.185087 7.258145 4.445164 6.443535 6.218647 6.249307 4.720923 3.239667 8.274482 3.932939 1.987749 2.539268 7.899892 7.130647 5.533707 7.368218 8.187203 8.259275 6.586742 5.623935 6.993183 6.551566 6.586643 5.771444 6.323814 7.309164 3.534531 8.709841 7.797548 9.172039 4.658888 2.392672 0.000000 0.6896627 0.3580513 0.3175130 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9821 LenP2D= 32749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.33D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.856600333202 -712.955266399698 -0.098666066496 -713.166742225782 -0.211475826083 -713.175478828059 -0.008736602277 -713.191640082421 -0.016161254362 -713.192224419818 -0.000584337397 -713.192253568926 -0.000029149109 -713.192259622445 -0.000006053518 -713.192929870461 -0.000670248017 -713.192931231269 -0.000001360808 -713.192930915473 0.000000315797 -713.192931562486 -0.000000647013 -713.192931579532 -0.000000017046 -713.192931580948 -0.000000001417 -713.192931581071 -0.000000000123 -713.192931581042 0.000000000029 -713.192931581114 -0.000000000072 -713.192931581 17 7.099607557171e+02 -4.228881009422e+03 1.520823625456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72874401e-01 -4.17573940e-01 5.52219720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015576861 0.020364601 -0.001874449 0.008755395 0.002780883 0.016507248 -0.005209212 0.001349015 -0.004148359 -0.004553504 -0.003832547 -0.000014131 -0.000096328 0.004574507 -0.002792269 -0.003800921 -0.006984982 -0.007024730 -0.009527707 0.003873634 -0.009332120 -0.006872325 0.000641290 0.000472328 -0.010715572 0.000242123 -0.006102455 -0.003408259 -0.010428818 0.005621376 0.001567758 -0.003128895 -0.002585975 0.000026869 -0.005274350 0.001073318 0.003018042 -0.001748286 0.001944489 -0.009424280 -0.002125706 -0.014510689 0.002990100 -0.002439389 0.002439253 -0.003512030 0.002742118 -0.004128840 -0.002151463 -0.002347377 0.000169878 0.004397348 0.001732301 0.004363285 0.000225326 -0.001172187 0.002239161 -0.000682740 0.000342351 -0.000387874 -0.000376197 0.000534178 0.001163822 -0.000874236 -0.000311125 0.000815678 0.000949045 0.001378655 -0.001080954 0.002743363 0.003234653 0.002891548 0.001729383 -0.001923787 0.003940957 0.000168659 -0.002588174 0.000781766 -0.000554746 0.000819465 0.001351705 0.000316133 -0.000508550 -0.000819396 0.004044964 0.004824871 -0.001624549 0.002927086 -0.003949785 -0.000818259 -0.007777875 0.000095384 -0.003725445 0.002426576 0.002177343 0.000172036 -0.000029149 0.002788033 -0.000150153 0.008832466 0.000184362 0.006437819 -0.001106060 -0.002399196 0.001317624 -0.000104374 -0.004334742 0.002166199 0.008565480 0.000752702 0.004402797 0.001516121 0.000065428 0.000848362 0.020364601 0.004906776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -713.198250586341 -713.198367554642 -0.000116968301 -713.198365336418 0.000002218224 -713.198368722789 -0.000003386371 -713.198948371590 -0.000579648801 -713.198949730993 -0.000001359403 -713.198949470215 0.000000260778 -713.198949838519 -0.000000368305 -713.198949843649 -0.000000005130 -713.198949845066 -0.000000001417 -713.198949845175 -0.000000000108 -713.198949845194 -0.000000000020 -713.198949845205 -0.000000000011 -713.198949845 13 7.094757026322e+02 -4.203103728962e+03 1.508190298811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.27745 0.50980 -0.58614 -0.19627 0.43461 -0.41678 -1.57943 -0.02615 -0.05781 0.00455 0.20100 -0.17241 0.21287 0.05935 -0.48994 -0.10026 -0.15822 0.45781 0.08431 -0.10102 0.27212 -0.10503 -0.17095 -0.23994 0.03207 0.72163 -0.02573 -0.04513 0.15205 -0.13130 0.03669 0.01733 0.09150 -0.02053 -0.18390 0.19286 -0.00868 0.19188 -0.28383 0.13336 0.18073 -0.00090 -0.05463 -0.04812 0.36909 0.00660 -0.03287 0.04353 -0.00419 -0.00130 0.02308 0.00268 -0.01986 0.01280 -0.00065 0.04004 0.01883 -0.05688 -0.01760 0.01328 -0.00287 -0.00719 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85944 0.94833 0.89992 1.04304 1.15214 1.25709 0.25900 0.41451 0.47526 1.15941 0.83085 0.83336 0.74617 1.04613 0.89910 1.06280 0.19585 0.03729 0.23449 1.17437 0.81388 0.71770 0.57402 0.85052 0.86809 0.85326 0.00922 -0.00826 -0.03655 1.17432 0.81401 0.71853 0.60676 0.88372 0.85739 0.87535 0.07684 0.01229 0.06199 1.17429 0.81409 0.72179 0.66011 0.91142 0.87133 0.87989 0.16197 0.13449 0.13251 1.17427 0.81417 0.71769 0.66951 0.88239 0.88170 0.89948 0.14828 0.13572 0.17827 1.17433 0.81411 0.72733 0.66952 0.91048 0.81996 0.90028 0.22480 0.07837 0.15394 1.17441 0.81371 0.74892 0.47772 0.87802 0.88351 0.81141 -0.04153 -0.09808 0.01555 1.17434 0.81416 0.72959 0.64215 0.86448 0.87163 0.89327 0.15161 0.13530 0.12084 1.17424 0.81417 0.72013 0.66356 0.88406 0.89012 0.90381 0.16262 0.18122 0.19038 1.17427 0.81419 0.72512 0.71917 0.92021 0.92139 0.85722 0.23495 0.24166 0.15352 1.17435 0.81386 0.74711 0.44656 0.88812 0.87523 0.82801 -0.07430 -0.04213 0.06265 1.17428 0.81398 0.74408 0.56096 0.88600 0.91875 0.84355 0.12631 0.22634 0.26377 1.17430 0.81429 0.73469 0.68498 0.90354 0.93242 0.83933 0.18419 0.21886 0.13909 1.17438 0.81400 0.75017 0.55421 0.89561 0.89701 0.82358 0.05404 0.17874 0.22131 1.17446 0.81395 0.77245 0.33393 0.86266 0.80295 0.86287 0.00158 -0.00103 0.11159 1.17431 0.81412 0.74111 0.55817 0.90847 0.88597 0.84412 0.19386 0.09929 0.21117 0.51584 0.26489 0.51187 0.27474 0.51636 0.29152 0.51646 0.26192 0.51439 0.27964 0.51695 0.27698 0.51290 0.27966 0.51029 0.29104 0.51660 0.28024 0.51356 0.26727 0.51324 0.25649 0.51121 0.26752 0.51280 0.26121 0.51137 0.27445 0.51399 0.23536 0.51345 0.26386 0.50856 0.30648 0.51354 0.26497 0.51689 0.25204 0.51372 0.26792 0.48593 0.16217 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.441059 -0.045452 0.183751 -0.081206 -0.461887 -0.501478 -0.473124 0.336360 -0.397377 -0.584316 -0.761692 0.280539 -0.558022 -0.625697 -0.363061 0.264587 -0.430585 0.219268 0.213392 0.192119 0.221623 0.205976 0.206070 0.207437 0.198664 0.203165 0.219174 0.230263 0.221274 0.225988 0.214179 0.250644 0.222690 0.184960 0.221489 0.231078 0.218363 0.351906 0.00000 3.34373307e-01 -4.68777277e-01 5.15413535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8499 -1.1915 1.3101 1.9642 -95.3582 -101.6841 -101.6276 -0.3473 4.2740 -0.2418 4.1984 -2.1274 -2.0710 -0.3473 4.2740 -0.2418 111.4169 -9.3919 -3.4330 -3.3997 7.9205 43.0374 5.4476 -0.3798 4.8632 2.4779 -2681.0944 -1372.4585 -956.6230 130.5737 127.7033 -36.5636 -7.8160 26.1154 -8.9783 -721.8177 -635.9567 -377.3492 37.5533 22.8748 3.6499 0 -713.1989498 3.769E-9 1.063E-4 3.1214175,-1.5817044,-1.5397131,-0.2582141,3.1775862,-0.179771 C01 [X(C15H21N1O1)] 0.3343733 -0.4687773 0.5154135 @ -0.000106355 -0.000351986 0.000159391 -0.000118476 0.000071426 -0.000127298 -0.000091853 0.000053079 0.000111850 -0.000050407 0.000117181 -0.000254038 -0.000106052 -0.000176438 -0.000100818 0.000089233 -0.000000231 0.000160418 0.000207632 -0.000051151 0.000184949 -0.000124652 -0.000071645 0.000150473 0.000138248 -0.000019895 0.000119302 0.000146525 0.000165844 -0.000189521 -0.000053621 0.000034330 0.000024867 0.000032846 -0.000130180 0.000054551 0.000033722 0.000291284 -0.000151215 0.000250157 0.000018694 0.000269309 -0.000128689 -0.000158582 0.000009233 0.000314231 0.000147269 0.000028386 0.000164998 0.000140860 0.000048487 0.000010553 -0.000002225 0.000049560 0.000040536 0.000069035 0.000019808 -0.000037098 0.000038741 -0.000046415 -0.000033727 -0.000041576 -0.000087698 -0.000004598 -0.000029691 -0.000074659 -0.000029683 -0.000017962 0.000006193 -0.000099663 -0.000013916 -0.000062904 -0.000050193 0.000030914 -0.000084273 -0.000022301 0.000055235 0.000017697 -0.000061113 -0.000051076 0.000072955 -0.000038219 -0.000011156 0.000067860 0.000014376 -0.000026012 0.000001956 0.000009116 -0.000031480 -0.000024196 0.000036061 -0.000006376 -0.000033492 0.000073479 -0.000095275 0.000048567 -0.000065000 0.000023082 -0.000042532 -0.000101571 -0.000016874 -0.000139036 -0.000082129 -0.000014223 -0.000030451 0.000002587 -0.000009595 -0.000020673 -0.000041963 -0.000003567 -0.000051632 -0.000116937 0.000074135 -0.000084959 210.1665999999999 AuxInfo=1/0/N:11,14,10,15,6,17,5,9,13,7,12,4,16,8,3,2,1/CRV:4.3,6.3,9.3,11.3,13.3,14.3/rA:38ONCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s3;s2s5;s6;s3;s8s10;s8;s2;s12;s1s13;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000187076 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,14,10,15,6,17,5,9,13,7,12,4,16,8,3,2,1/CRV:4.3,6.3,9.3,11.3,13.3,14.3/rA:38ONCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s3;s2s5;s6;s3;s8s10;s8;s2;s12;s1s13;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25348.inp" -scrdir="/scratch/" chk=000187076-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 000187076 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000347 0.000106 0.015016 0.004115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.382471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.2387540780 212 492 212 63 63 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,14,10,15,6,17,5,9,13,7,12,4,16,8,3,2,1/CRV:4.3,6.3,9.3,11.3,13.3,14.3/rA:38ONCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s3;s2s5;s6;s3;s8s10;s8;s2;s12;s1s13;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.736172 0.000000 4.961526 3.001770 0.000000 6.238655 2.509881 1.566880 0.000000 5.188115 2.474474 1.560267 2.520133 0.000000 6.580595 3.869042 2.569054 1.545665 3.910643 0.000000 6.552774 1.480831 2.582114 1.548299 2.895360 2.547808 0.000000 3.720328 3.820397 1.546974 2.561226 2.598247 2.946495 3.201612 0.000000 5.590131 1.482662 2.592262 2.939095 1.537542 4.361322 2.432535 3.232460 0.000000 5.773777 4.434005 3.064182 2.557217 4.435981 1.545194 3.072998 2.596151 4.706046 0.000000 5.414361 4.343146 1.560966 2.566779 2.515259 3.125222 3.940545 2.507454 3.915535 3.828663 0.000000 4.247048 4.452068 2.595602 2.906886 3.855386 2.571740 3.422994 1.429297 4.230564 1.527486 3.430117 0.000000 2.401586 4.632094 2.564711 3.864267 3.020421 4.358148 4.344030 1.416782 3.639296 3.874100 3.224945 2.448427 0.000000 7.555129 1.475018 4.408735 3.828929 3.803718 4.995827 2.451405 4.992642 2.456000 5.375827 5.805682 5.456241 5.690210 0.000000 3.741562 5.622671 3.882493 4.314406 4.997181 3.866462 4.657551 2.451271 5.269125 2.528214 4.598207 1.416822 2.794704 6.462239 0.000000 1.411725 5.769239 3.871186 5.009191 4.398609 5.222682 5.369956 2.463514 4.818536 4.363073 4.455959 2.837154 1.408169 6.662745 2.423914 0.000000 2.481623 6.210371 4.405552 5.206469 5.242841 5.038475 5.514682 2.860884 5.539008 3.847065 5.042378 2.474535 2.448451 7.020170 1.408629 1.413998 0.000000 7.098780 2.722709 2.165776 1.109042 2.756720 2.175942 2.148240 3.488388 3.303090 3.508294 2.683975 3.955608 4.697804 4.053593 5.371815 5.937777 6.234384 0.000000 6.184266 2.706837 2.168861 2.775845 1.107577 4.221837 3.278330 3.519318 2.154428 5.062403 2.636206 4.706940 4.025850 4.044221 5.941072 5.426786 6.265163 2.549114 0.000000 4.561414 3.430139 2.210724 3.500874 1.105601 4.755279 3.911097 2.820913 2.175346 5.095245 2.800908 4.225468 2.702538 4.616891 5.162410 4.033844 5.114728 3.778591 1.777054 0.000000 6.757570 4.674919 2.800825 2.176719 4.242942 1.105812 3.499947 3.256840 5.011085 2.182412 2.755613 2.988482 4.576424 5.919960 4.205691 5.445072 5.306933 2.483248 4.427446 4.973774 0.000000 7.611672 4.149038 3.529967 2.187293 4.703922 1.107691 2.775705 3.990972 4.954512 2.182293 4.085554 3.499118 5.407417 5.082043 4.693102 6.238164 5.953257 2.507055 4.886309 5.646949 1.774405 0.000000 7.593597 2.110090 3.529221 2.174136 3.892749 2.766231 1.107573 4.182130 3.385140 3.439157 4.721294 4.168410 5.397559 2.638734 5.371543 6.367659 6.369801 2.458417 4.084086 4.950587 3.748209 2.532302 0.000000 5.980156 2.149006 2.889872 2.199812 3.331960 2.782860 1.121463 2.926658 2.721621 2.692061 4.362826 2.878875 3.978825 2.753243 3.903991 4.773665 4.755396 3.088138 3.993302 4.172534 3.815103 3.103529 1.793849 0.000000 4.844076 2.160450 2.888847 3.363499 2.189998 4.555169 2.728599 2.949491 1.121674 4.519872 4.326849 3.828374 3.143331 2.774462 4.634741 4.102628 4.774163 4.008609 3.090540 2.519593 5.279270 5.210839 3.731355 2.535819 0.000000 6.118754 2.111869 3.540449 3.938125 2.176510 5.413474 3.384398 4.221646 1.106485 5.812314 4.683395 5.296409 4.403881 2.646728 6.272142 5.551701 6.405324 4.113264 2.472324 2.496264 6.022640 5.960275 4.205962 3.721315 1.795168 0.000000 6.222338 5.521479 3.951064 3.497660 5.413971 2.184255 4.132583 3.392579 5.792407 1.107543 4.411317 2.164927 4.549445 6.450042 2.715091 4.829711 4.087482 4.326318 6.000519 6.010204 2.416795 2.609353 4.371986 3.763637 5.590306 6.898270 0.000000 6.198763 4.306383 3.701383 2.968440 4.851158 2.180543 2.912544 3.220800 4.767679 1.109400 4.722388 2.155832 4.419936 4.969605 2.884252 4.812136 4.195662 3.931228 5.513025 5.576344 3.071372 2.403550 3.093911 2.288511 4.479182 5.848188 1.766732 0.000000 4.900276 4.951282 2.203257 3.528401 2.719412 4.145583 4.752796 2.796121 4.212392 4.628116 1.105689 3.912868 3.000279 6.381112 4.867557 4.185273 5.006549 3.683191 2.907480 2.546615 3.777739 5.150703 5.635891 5.076497 4.538099 4.834058 5.178915 5.523372 0.000000 5.599579 5.069014 2.225021 2.897198 3.502243 2.869051 4.375465 2.719226 4.786244 3.462673 1.103725 3.220656 3.544184 6.502450 4.293042 4.546272 4.875823 3.115730 3.690678 3.799415 2.199686 3.833115 5.043210 4.683924 5.072522 5.649994 3.788154 4.492600 1.779747 0.000000 6.445351 4.399667 2.206454 2.763634 2.777605 3.455461 4.140697 3.482202 4.161324 4.497158 1.106912 4.361135 4.242391 5.868825 5.613057 5.526380 6.126565 2.412852 2.432583 3.202170 3.023124 4.214475 4.770191 4.803775 4.811811 4.799341 5.082643 5.330319 1.791613 1.793628 0.000000 2.562781 4.706179 2.784181 4.256165 2.726854 5.018631 4.734738 2.193920 3.479647 4.782561 3.269174 3.453185 1.093921 5.780591 3.887833 2.143316 3.419792 4.911350 3.651772 2.039539 5.178588 6.063459 5.829854 4.542391 3.130620 4.018577 5.511944 5.333350 2.768226 3.838920 4.158823 0.000000 7.950926 2.120136 5.001960 4.623136 4.079030 5.922675 3.405098 5.672052 2.694609 6.364163 6.313024 6.315198 6.196822 1.104971 7.305878 7.207662 7.724669 4.709954 4.186113 4.750847 6.774280 6.056830 3.644581 3.765330 3.125865 2.407105 7.454261 6.023888 6.769935 7.128046 6.294868 6.104417 0.000000 7.170025 2.178065 4.716776 4.250009 4.233114 5.246463 2.785335 4.952344 2.792582 5.301325 6.225128 5.269859 5.536850 1.121090 6.075194 6.311164 6.566186 4.718862 4.716128 4.924474 6.243949 5.380729 3.055148 2.615978 2.643031 3.067373 6.356603 4.751430 6.747727 6.849813 6.467532 5.731083 1.799611 0.000000 8.477013 2.120865 4.998174 4.096597 4.589550 5.085768 2.693173 5.660759 3.409289 5.583922 6.323360 5.946653 6.524046 1.105043 6.996626 7.491473 7.715008 4.187952 4.690355 5.508279 6.035286 4.929301 2.401078 3.111133 3.787558 3.650437 6.593310 5.083111 7.027218 6.930249 6.282744 6.698122 1.789060 1.799961 0.000000 4.638237 6.314403 4.761457 4.931373 5.954892 4.197251 5.202520 3.441951 6.143028 2.696263 5.442109 2.169870 3.892220 7.051146 1.097519 3.417687 2.164687 5.981261 6.859511 6.206079 4.545292 4.842017 5.745106 4.390844 5.505703 7.172588 2.529372 2.860013 5.806758 4.998637 6.407880 4.985296 7.970714 6.606211 7.465451 0.000000 2.756345 7.218743 5.503257 6.270361 6.309608 6.008455 6.517031 3.958788 6.542730 4.711337 6.092690 3.466309 3.448411 7.935257 2.183195 2.191822 1.097926 7.310167 7.343659 6.126008 6.261542 6.871620 7.330799 5.685638 5.706479 7.369519 4.795267 4.967354 6.004303 5.864992 7.185788 4.326451 8.635722 7.388243 8.624918 2.499722 0.000000 0.989325 7.527750 5.794766 6.986996 6.115572 7.185087 7.258145 4.445165 6.443536 6.218646 6.249307 4.720924 3.239667 8.274483 3.932939 1.987749 2.539268 7.899892 7.130648 5.533707 7.368218 8.187203 8.259275 6.586742 5.623935 6.993183 6.551566 6.586643 5.771444 6.323814 7.309164 3.534532 8.709841 7.797548 9.172039 4.658888 2.392672 0.000000 C15H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,14,10,15,6,17,5,9,13,7,12,4,16,8,3,2,1/CRV:4.3,6.3,9.3,11.3,13.3,14.3/rA:38ONCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s3;s2s5;s6;s3;s8s10;s8;s2;s12;s1s13;s15s16;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6896627 0.3580512 0.3175130 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= 10440 NPrTT= 52423 LenC2= 9821 LenP2D= 32749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.33D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.876286940902 -712.970316544636 -0.094029603733 -713.174891984454 -0.204575439818 -713.182600427053 -0.007708442599 -713.197643302807 -0.015042875754 -713.198351791871 -0.000708489064 -713.198381283342 -0.000029491470 -713.198387738499 -0.000006455157 -713.198955389829 -0.000567651330 -713.198956517990 -0.000001128162 -713.198956335654 0.000000182337 -713.198956958897 -0.000000623244 -713.198956983207 -0.000000024310 -713.198956983875 -0.000000000668 -713.198956984028 -0.000000000153 -713.198956984007 0.000000000021 -713.198956984048 -0.000000000041 -713.198956984 17 7.094756656312e+02 -4.203103674736e+03 1.508190298043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737080. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.57D+02 7.34D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.14D+01 1.59D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.48D-01 3.41D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 4.83D-05 7.56D-04. 56 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 5.15D-09 7.34D-06. 4 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 4.29D-13 5.25D-08. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 4.92D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.661 -10.817 163.918 -12.450 -11.668 139.462 313.136 -35.540 304.184 -37.936 -42.753 241.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3324.900S 2017-10-12T20:54:50.000+02:00 -18.78602 -13.97798 -9.95930 -9.91066 -9.90676 -9.90608 -9.90591 -9.90266 -9.90232 -9.90136 -9.89968 -9.89351 -9.89275 -9.89135 -9.88842 -9.88367 -9.87780 -0.96207 -0.83302 -0.78128 -0.74069 -0.71127 -0.67405 -0.66799 -0.64802 -0.63333 -0.59189 -0.57337 -0.55668 -0.54561 -0.52272 -0.50587 -0.49330 -0.44711 -0.42819 -0.42422 -0.41960 -0.41083 -0.39463 -0.39012 -0.38038 -0.37418 -0.36498 -0.36201 -0.34983 -0.34644 -0.33808 -0.33578 -0.33181 -0.32348 -0.31801 -0.31594 -0.30290 -0.29596 -0.29049 -0.28607 -0.26620 -0.26148 -0.25978 -0.24809 -0.21452 -0.18475 -0.15326 -0.03397 -0.01764 0.03669 0.07573 0.08185 0.08716 0.09785 0.10377 0.11092 0.11420 0.12067 0.12458 0.13372 0.13504 0.13998 0.14856 0.15409 0.15575 0.16187 0.16608 0.16946 0.17221 0.18009 0.18759 0.19035 0.19380 0.19906 0.20089 0.20351 0.21180 0.21962 0.22217 0.22664 0.23716 0.24072 0.25212 0.25809 0.26230 0.26906 0.27428 0.28507 0.29292 0.30204 0.30875 0.32149 0.33230 0.33533 0.34716 0.35095 0.35528 0.36180 0.36770 0.37204 0.37922 0.38111 0.39057 0.39439 0.39945 0.40417 0.40840 0.41831 0.42580 0.43254 0.43885 0.45596 0.46516 0.47435 0.48247 0.48803 0.50375 0.51502 0.52598 0.52976 0.53744 0.56490 0.56765 0.58621 0.61266 0.61598 0.63374 0.64411 0.67217 0.67961 0.71026 0.71195 0.71826 0.73777 0.75679 0.76418 0.79199 0.82128 0.85501 0.87012 0.89152 0.90556 0.92017 0.93731 0.94279 0.95926 0.97489 0.98570 1.00189 1.01599 1.02274 1.04460 1.05039 1.06310 1.08145 1.09212 1.10108 1.11791 1.12134 1.14362 1.15451 1.16210 1.17669 1.18709 1.20467 1.20968 1.24022 1.25700 1.27227 1.29414 1.32158 1.34313 1.37533 1.45324 1.46729 1.50282 1.52259 1.57882 1.73264 22.33428 22.51303 22.56305 22.58775 22.60278 22.61295 22.62942 22.66036 22.67447 22.70182 22.71047 22.72344 22.73873 22.75226 22.81469 31.56252 41.52591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.441058 -0.045451 0.183534 -0.080869 -0.461867 -0.501633 -0.473164 0.336453 -0.397389 -0.584241 -0.761693 0.280436 -0.558016 -0.625696 -0.363100 0.264604 -0.430577 0.219218 0.213402 0.192133 0.221642 0.205984 0.206055 0.207432 0.198681 0.203169 0.219169 0.230250 0.221276 0.225987 0.214186 0.250657 0.222689 0.184963 0.221488 0.231084 0.218357 0.351905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.089153 -0.045451 0.183534 0.138349 -0.056332 -0.074007 -0.059676 0.336453 0.004461 -0.134822 -0.100245 0.280436 -0.307359 0.003445 -0.132016 0.264604 -0.212220 0.00000 3.20013367e-01 4.61386366e-01 -5.30918727e-01 1.89660881e+02 -1.08173448e+01 1.63917937e+02 -1.24500233e+01 -1.16678461e+01 1.39461845e+02 -11.9668 -0.0009 -0.0007 -0.0006 6.6903 22.6227 45.2919 77.1669 127.5677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.1768 77.1277 127.5514 139.6604 171.9197 205.4057 213.0794 235.2118 247.5907 262.2688 284.7481 309.3025 331.4287 339.2257 344.8159 374.0911 382.2097 410.6323 414.2391 461.4195 466.4704 479.5631 496.5798 511.6818 579.1675 614.7859 628.6463 684.5073 705.2739 743.2857 769.3204 794.0394 808.6451 841.9481 880.7216 887.4167 910.1569 927.8460 937.4650 945.7717 974.7576 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