Gaussian 09 GINC-KIMIK2064 CBGUSER 000066327 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,2,13,14,3,4,10,11,5,6,12,9,7,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1/rA:30N1CCCCCC3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s9;s9;s1s8;s10;s11;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25680.inp" -scrdir="/scratch/" chk=000066327.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066327 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 14 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 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 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 2 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 3 4 16 17 5 18 19 6 20 21 7 22 23 7 24 25 8 9 12 10 11 13 26 14 27 15 28 15 29 30 1.1607 1.5295 1.5295 1.097 1.0957 1.5293 1.0961 1.0976 1.5293 1.0976 1.096 1.5063 1.098 1.0929 1.5065 1.0933 1.098 1.3407 1.4794 1.4288 1.3827 1.3826 1.3948 1.0866 1.395 1.0865 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 6 7 7 9 8 8 10 9 9 13 9 9 14 10 10 15 11 11 15 13 13 14 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 8 8 9 12 12 10 11 11 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 111.5607 109.4238 109.6637 109.4211 109.6628 106.9986 111.8364 109.4523 109.3522 109.589 109.5627 106.9227 111.8361 109.3278 109.4503 109.5665 109.6046 106.9303 110.7526 109.0808 107.9585 108.1814 114.771 105.8822 110.7686 107.9561 109.0938 114.6585 108.2036 105.9525 115.0876 122.4518 122.4527 120.7552 119.2384 119.9966 119.1021 119.1136 121.7843 119.1077 121.5504 119.3419 119.1031 121.5765 119.3204 120.0013 120.0084 119.9903 119.9993 120.0037 119.9971 120.0044 119.9946 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 12 12 8 8 21 21 -1 -2 180.0382 estimate D2E/DX2|estimate D2E/DX2 180.0497 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 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 6 6 7 7 12 12 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 6 8 6 8 6 8 5 8 5 8 5 8 9 12 9 12 10 11 10 11 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -54.4767 -176.1163 67.0609 66.7506 -54.889 -171.7117 -176.1719 62.1885 -54.6343 54.4498 -67.0756 176.1075 -66.7792 171.6954 54.8786 176.1455 54.6201 -62.1967 52.5723 -66.3841 179.0011 174.1331 55.1767 -59.438 -68.8439 172.1997 57.585 -52.5237 -178.8193 66.4778 68.8639 -57.4316 -172.1346 -174.0925 59.6119 -55.091 -52.829 126.1743 66.6694 -114.3273 -175.3754 3.6279 52.8111 -126.1922 175.2836 -3.7197 -66.7264 114.2703 1.1411 -179.9979 -179.9286 -1.0676 -91.1449 88.8513 90.0028 -90.0011 -179.9857 0.0537 0.0182 -179.9423 179.9911 -0.0177 -0.0129 179.9784 -0.0198 -179.9852 179.9416 -0.0238 0.0091 179.9876 -179.9824 -0.0039 0.0165 -179.9875 179.9819 -0.0221 -0.0111 179.9929 -179.9895 0.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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= 7260 NPrTT= 36945 LenC2= 6784 LenP2D= 23118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.59D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00527 0.00584 0.00607 0.00634 0.01321 0.01937 0.02126 0.02146 0.02156 0.02158 0.02177 0.02187 0.02228 0.02243 0.02255 0.02300 0.02692 0.03446 0.03954 0.04171 0.04301 0.04896 0.05022 0.05572 0.06010 0.06116 0.06896 0.07551 0.07927 0.08065 0.08142 0.08312 0.08489 0.09070 0.09227 0.09595 0.11969 0.12067 0.15273 0.15782 0.15976 0.15998 0.16000 0.16110 0.16539 0.18923 0.21460 0.22004 0.22480 0.22833 0.24218 0.25035 0.28092 0.28491 0.28985 0.29664 0.30547 0.31283 0.32640 0.33841 0.33903 0.33950 0.33968 0.34038 0.34120 0.34173 0.34187 0.34428 0.35072 0.35188 0.35225 0.35265 0.35276 0.35738 0.37899 0.40981 0.42405 0.43179 0.46080 0.46383 0.48165 0.48306 0.60014 1.10720 RFO step: Lambda=-2.94180336D-07. 1 2 3 0.00226616 0.00000258 0.00000000 0.00000165 0.00000023 0.00000023 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 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 2.26436 2.91765 2.91965 2.09739 2.09158 2.94622 2.09137 2.09421 2.93975 2.09374 2.09077 2.86975 2.09971 2.08266 2.87269 2.08548 2.10056 2.61373 2.83614 2.73132 2.68537 2.68680 2.66697 2.07136 2.66739 2.07025 2.67275 2.07035 2.67255 2.07061 2.07032 1.93279 1.90980 1.92246 1.90897 1.92415 1.86435 1.95433 1.93055 1.90934 1.89963 1.89996 1.86777 1.93947 1.91274 1.93210 1.90440 1.90568 1.86788 1.93438 1.88672 1.91192 1.90620 1.94919 1.87339 1.95471 1.92672 1.88391 1.94261 1.88424 1.86807 1.99208 2.15861 2.13140 2.19999 2.08151 2.00165 2.09834 2.11553 2.06852 2.10764 2.08419 2.09136 2.10658 2.08612 2.08983 2.09866 2.08884 2.09568 2.09928 2.08844 2.09536 2.08532 2.09896 2.09882 3.16973 3.15796 -0.97510 -3.09724 1.13277 1.13053 -0.99161 -3.04479 -3.10814 1.05290 -1.00027 0.96198 -1.14414 3.08272 -1.14414 3.03292 0.97660 3.09404 0.98792 -1.06840 0.93635 -1.15214 3.09491 3.07616 0.98767 -1.04846 -1.17696 3.01774 0.98161 -0.92816 -3.10327 1.14365 1.18287 -0.99224 -3.02849 -3.06428 1.04380 -0.99246 -0.91047 2.18177 1.16631 -2.02463 -3.04750 0.04475 0.91636 -2.17675 3.08262 -0.01049 -1.15526 2.03481 0.11794 -3.01530 -3.07682 0.07312 -2.36394 0.82114 0.76963 -2.32847 -3.12755 0.01390 -0.02830 3.11316 3.12498 0.02244 0.02616 -3.07638 0.01116 -3.13536 -3.13029 0.00637 -0.00689 -3.13313 3.09557 -0.03067 0.00865 3.13593 -3.12800 -0.00071 -0.01076 -3.13805 3.11542 -0.01187 -0.00011 0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00001 0.00001 -0.00008 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00012 0.00002 0.00001 -0.00007 0.00000 -0.00006 -0.00004 -0.00013 -0.00006 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00008 0.00001 -0.00002 -0.00007 0.00006 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00009 0.00000 0.00004 0.00006 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00005 0.00009 0.00005 -0.00002 0.00000 -0.00011 0.00002 0.00001 -0.00002 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0.00009 -0.00006 -0.00006 0.00012 -0.00001 0.00005 -0.00004 0.00026 0.00064 -0.00068 -0.00081 -0.00075 -0.00078 -0.00091 -0.00085 -0.00065 -0.00078 -0.00072 0.00110 0.00100 0.00099 0.00112 0.00102 0.00101 0.00112 0.00102 0.00100 -0.00083 -0.00088 -0.00065 -0.00081 -0.00086 -0.00063 -0.00067 -0.00072 -0.00048 0.00023 0.00045 0.00039 0.00022 0.00045 0.00039 0.00023 0.00045 0.00039 0.00188 0.00327 0.00190 0.00328 0.00135 0.00274 -0.00177 -0.00313 -0.00175 -0.00311 -0.00198 -0.00334 -0.00152 -0.00220 0.00000 -0.00068 -0.00081 -0.00036 -0.00016 0.00029 0.00019 0.00040 -0.00024 -0.00004 -0.00042 -0.00126 0.00002 -0.00082 0.00048 0.00017 0.00027 -0.00004 -0.00002 0.00002 0.00081 0.00085 -0.00048 -0.00049 -0.00017 -0.00017 0.00026 0.00026 0.00021 0.00022 2.26425 2.91758 2.91962 2.09741 2.09154 2.94602 2.09134 2.09423 2.93940 2.09375 2.09074 2.87009 2.09967 2.08255 2.87233 2.08552 2.10060 2.61359 2.83601 2.73120 2.68534 2.68651 2.66681 2.07139 2.66742 2.07036 2.67283 2.07033 2.67242 2.07061 2.07028 1.93263 1.90989 1.92255 1.90892 1.92416 1.86437 1.95410 1.93057 1.90927 1.89985 1.90006 1.86775 1.93948 1.91268 1.93217 1.90451 1.90554 1.86789 1.93484 1.88655 1.91222 1.90610 1.94892 1.87313 1.95486 1.92684 1.88400 1.94228 1.88425 1.86802 1.99274 2.15828 2.13113 2.20007 2.08135 2.00174 2.09825 2.11557 2.06856 2.10760 2.08404 2.09154 2.10664 2.08595 2.08997 2.09867 2.08873 2.09577 2.09922 2.08838 2.09548 2.08531 2.09901 2.09878 3.16998 3.15861 -0.97578 -3.09804 1.13202 1.12975 -0.99252 -3.04564 -3.10879 1.05212 -1.00099 0.96308 -1.14314 3.08371 -1.14302 3.03395 0.97761 3.09516 0.98893 -1.06740 0.93551 -1.15303 3.09427 3.07535 0.98681 -1.04909 -1.17762 3.01702 0.98113 -0.92793 -3.10282 1.14405 1.18310 -0.99179 -3.02811 -3.06405 1.04425 -0.99207 -0.90859 2.18504 1.16821 -2.02135 -3.04615 0.04749 0.91458 -2.17989 3.08087 -0.01360 -1.15725 2.03147 0.11642 -3.01750 -3.07682 0.07244 -2.36475 0.82078 0.76947 -2.32818 -3.12737 0.01430 -0.02854 3.11312 3.12456 0.02118 0.02617 -3.07720 0.01164 -3.13519 -3.13002 0.00633 -0.00691 -3.13311 3.09637 -0.02982 0.00816 3.13544 -3.12816 -0.00089 -0.01051 -3.13779 3.11563 -0.01165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000027 0.009395 0.002266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.839151e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 3 4 16 17 5 18 19 6 20 21 7 22 23 7 24 25 8 9 12 10 11 13 26 14 27 15 28 15 29 30 1.1982 1.544 1.545 1.1099 1.1068 1.5591 1.1067 1.1082 1.5556 1.108 1.1064 1.5186 1.1111 1.1021 1.5202 1.1036 1.1116 1.3831 1.5008 1.4454 1.421 1.4218 1.4113 1.0961 1.4115 1.0955 1.4144 1.0956 1.4143 1.0957 1.0956 -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 = -0.0001|-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 = -0.0001|-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 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 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 7 7 24 5 5 6 7 7 9 8 8 10 9 9 13 9 9 14 10 10 15 11 11 15 13 13 14 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 7 24 25 24 25 25 6 8 8 9 12 12 10 11 11 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 110.741 109.4236 110.1487 109.3758 110.2456 106.8193 111.975 110.6124 109.397 108.8408 108.8594 107.0155 111.1236 109.5921 110.701 109.1142 109.1872 107.0217 110.8316 108.1011 109.5448 109.217 111.6802 107.3373 111.9966 110.3929 107.94 111.3032 107.9588 107.0328 114.1379 123.6793 122.1203 126.0502 119.262 114.6863 120.2257 121.2111 118.5176 120.759 119.415 119.826 120.698 119.526 119.7383 120.2443 119.6815 120.0736 120.2799 119.6588 120.0554 119.48 120.2616 120.2533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 12 8 21 -1 181.612 -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 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 6 6 7 7 12 12 8 8 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 6 8 6 8 6 8 5 8 5 8 5 8 9 12 9 12 10 11 10 11 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -55.869 -177.4586 64.9031 64.7744 -56.8151 -174.4534 -178.0836 60.3269 -57.3115 55.1175 -65.5545 176.6271 -65.5544 173.7736 55.9552 177.2754 56.6034 -61.215 53.6487 -66.013 177.3254 176.2511 56.5894 -60.0722 -67.4346 172.9037 56.2421 -53.1797 -177.8044 65.5266 67.7737 -56.851 -173.52 -175.5702 59.8051 -56.8639 -52.1663 125.0065 66.8246 -116.0027 -174.6089 2.5638 52.5034 -124.7187 176.6213 -0.6008 -66.1918 116.5862 6.7575 -172.7641 -176.2891 4.1893 -135.4441 47.048 44.0966 -133.4113 -179.1956 0.7965 -1.6212 178.3709 179.0481 1.2856 1.4986 -176.2638 0.6396 -179.6429 -179.3525 0.3649 -0.3947 -179.515 177.3631 -1.7573 0.4954 179.6755 -179.2209 -0.0408 -0.6166 -179.7968 178.5002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 182.15649999999994 AuxInfo=1/0/N:15,2,13,14,3,4,10,11,5,6,12,9,7,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1/rA:30N1CCCCCC3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s9;s9;s1s8;s10;s11;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.862388 0.000000 5.774034 1.529470 0.000000 4.681510 1.529530 2.529451 0.000000 4.911385 2.533412 1.529326 2.961390 0.000000 3.554953 2.533445 2.961139 1.529310 2.542162 0.000000 3.449188 2.914784 2.498015 2.498444 1.506251 1.506495 0.000000 2.589498 4.178230 3.590894 3.591411 2.496711 2.496940 1.340720 0.000000 3.566793 5.074280 4.082702 4.806677 2.905580 3.860983 2.452472 1.479376 0.000000 4.285128 5.456677 4.313105 5.288259 3.523168 4.670980 3.300625 2.467848 1.382724 0.000000 4.285641 5.922239 4.896781 5.773731 3.506270 4.657887 3.283800 2.467923 1.382642 2.416116 0.000000 1.160675 5.012671 4.745079 4.026563 3.800533 2.847213 2.389654 1.428824 2.518658 3.347583 3.347668 0.000000 5.469809 6.593875 5.296046 6.593512 4.514652 5.990057 4.555890 3.746866 2.394531 1.394804 2.789836 4.598589 0.000000 5.470383 6.984080 5.781328 6.988980 4.501515 5.979972 4.543814 3.747036 2.394560 2.789790 1.394985 4.598807 2.415996 0.000000 5.975001 7.278636 5.954577 7.342565 4.930153 6.546067 5.062756 4.244260 2.764884 2.415925 2.416053 5.110626 1.394847 1.394843 0.000000 6.349152 1.097030 2.158406 2.158424 2.827220 2.827456 3.331339 4.668677 5.571618 6.137603 6.215833 5.509100 7.230189 7.296770 7.749850 0.000000 6.676690 1.095713 2.160489 2.160530 3.476934 3.476939 3.904982 5.096156 5.939557 6.138023 6.867105 5.880200 7.234500 7.862581 8.025488 1.762635 0.000000 6.804878 2.158116 1.096149 3.472819 2.159735 3.946873 3.442663 4.499064 4.769739 4.930124 5.411896 5.741387 5.706068 6.127104 6.258991 2.452177 2.501987 0.000000 5.707758 2.157886 1.097562 2.824165 2.160453 3.386865 2.812401 3.622586 3.990345 3.884167 5.011705 4.711656 4.859316 5.800275 5.734954 3.059681 2.452801 1.762549 0.000000 4.527030 2.157678 2.823975 1.097633 3.387327 2.160540 2.813089 3.623486 4.768272 4.999739 5.918080 3.941227 6.319863 7.068797 7.240497 3.059527 2.452408 3.820586 2.676728 0.000000 5.188331 2.158056 3.472680 1.096033 3.946874 2.159834 3.443040 4.499642 5.802724 6.339986 6.720729 4.718685 7.664146 7.982070 8.396240 2.452038 2.501992 4.292858 3.820744 1.762600 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8.167106 7.848046 8.525130 1.779834 0.000000 6.875016 2.193550 1.106704 3.507857 2.184014 3.975926 3.480365 4.571998 5.010301 5.948574 5.057933 5.788694 6.759253 5.992110 6.780550 2.506778 2.538772 0.000000 5.681995 2.179088 1.108210 2.818968 2.185368 3.379133 2.830283 3.667623 4.216169 4.885721 4.740789 4.687784 5.850596 5.731676 6.225335 3.093501 2.501633 1.780651 0.000000 4.497036 2.182349 2.827523 1.107961 3.415555 2.185500 2.855808 3.677859 4.921078 5.568716 5.849433 3.919029 6.876517 7.106573 7.557204 3.094970 2.502503 3.840610 2.652878 0.000000 5.218953 2.195373 3.507745 1.106390 3.996768 2.185285 3.494112 4.565644 5.956132 6.849152 6.680507 4.737156 8.179647 8.039611 8.710325 2.502803 2.548091 4.359341 3.836537 1.780271 0.000000 5.609359 2.845429 2.177552 3.420743 1.111120 2.856497 2.156740 3.242530 3.781291 5.096631 3.570075 4.489878 5.985208 4.754074 5.846924 2.674678 3.848005 2.471738 3.087456 4.103888 4.240282 0.000000 5.320484 3.518118 2.189744 3.988852 1.102097 3.505912 2.181138 2.696177 2.670441 3.757207 2.546921 4.127064 4.500962 3.555076 4.421390 3.851575 4.355054 2.512426 2.488729 4.225182 5.033562 1.782985 0.000000 2.864791 3.515885 3.973189 2.198727 3.504969 1.103589 2.178941 2.660390 4.159972 5.043086 5.028242 2.421764 6.419334 6.407632 7.008680 3.845271 4.361424 5.020649 4.202307 2.507088 2.526309 3.860782 4.341179 0.000000 4.355754 2.821132 3.380627 2.172762 2.832903 1.111570 2.142080 3.217177 4.535039 5.738309 4.938654 3.632956 6.982344 6.341738 7.245238 2.650521 3.830632 4.205672 4.059716 3.086382 2.473303 2.688621 3.845580 1.781054 0.000000 3.240042 6.349973 5.496502 5.745639 4.730148 5.007132 3.943360 2.736393 2.179632 1.096115 3.437594 2.740068 2.175322 3.917274 3.441451 7.084790 7.044142 6.294846 4.980278 5.275375 6.664517 5.626641 4.366147 4.866616 5.868360 0.000000 5.041740 5.381562 4.379240 5.454112 2.865919 4.331239 3.003982 2.759362 2.181039 3.437079 1.095531 3.954401 3.916803 2.174097 3.440356 5.459629 6.387851 4.742439 4.752390 5.805873 6.365213 2.874813 2.376185 4.840304 4.393339 4.344333 0.000000 5.508015 8.239264 7.077555 7.932273 6.219184 7.171708 5.860964 4.705797 3.450671 2.173323 3.917613 5.009163 1.095580 3.438168 2.180295 8.909918 8.919863 7.603896 6.565124 7.524501 8.932987 7.005549 5.469424 7.184443 7.902892 2.498983 5.012208 0.000000 6.732049 7.508943 6.238433 7.717577 4.942448 6.713949 5.270659 4.718296 3.451001 3.916800 2.173396 5.766315 3.438108 1.095719 2.180122 7.672108 8.400758 6.365012 6.382598 7.899244 8.706576 5.059261 4.050597 7.165769 6.876048 5.012761 2.497318 4.346909 0.000000 6.925450 8.721221 7.384758 8.739697 6.308868 7.850526 6.372378 5.446668 3.946049 3.443443 3.443832 6.175800 2.182300 2.182119 1.095568 9.158444 9.496175 7.636896 7.151354 8.606849 9.783591 6.793664 5.352084 8.103896 8.311890 4.346606 4.345096 2.515475 2.515030 0.000000 1.0225188 0.3816021 0.3071440 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= 177 177 177 177 177 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 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= 7260 NPrTT= 36945 LenC2= 6735 LenP2D= 22812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.113504143331 -596.180599845656 -0.067095702326 -596.305971232704 -0.125371387047 -595.652012212052 0.653959020652 -596.294075687698 -0.642063475646 -596.377963736743 -0.083888049045 -596.378091993307 -0.000128256564 -596.378214871775 -0.000122878469 -596.378232453483 -0.000017581708 -596.378235208700 -0.000002755217 -596.378497163106 -0.000261954406 -596.378497593733 -0.000000430627 -596.378497482752 0.000000110981 -596.378497616837 -0.000000134085 -596.378497623393 -0.000000006556 -596.378497623880 -0.000000000487 -596.378497623966 -0.000000000086 -596.378497623963 0.000000000003 -596.378497624 18 5.941511073286e+02 -3.219747878906e+03 1.111537951904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16211587e-01 1.92819950e+00 -3.19387566e-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 7 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 0.007146936 -0.080710048 0.013766315 0.001634436 0.001229531 0.002900981 0.007052731 0.004553660 0.001333170 0.006994778 0.004796184 0.001633138 -0.000149724 0.001655577 -0.001748829 0.002645752 0.000341826 -0.001982543 0.021992902 0.011390572 -0.005848666 -0.009372807 -0.013298364 0.003005304 0.020449423 -0.019167146 0.001166760 -0.006745151 0.006648499 0.018570379 -0.011903904 0.000069205 -0.017286953 -0.012969067 0.070163654 -0.010501997 -0.004634815 0.005665968 0.011200078 -0.007371384 0.001472154 -0.010668117 -0.012107510 0.005736271 0.000616530 0.002697167 0.001292529 -0.007379044 0.005222123 0.003903269 0.003764896 -0.001187190 0.006991579 -0.001227835 -0.002786130 -0.000576293 0.006515357 -0.001997472 -0.001556570 0.006297500 0.006118195 -0.003707213 -0.000191488 0.003942754 0.001592613 -0.007939422 -0.008326022 -0.003908212 0.000583724 -0.006888516 -0.006858983 0.000915481 0.003669382 0.001945929 -0.007849828 0.005032579 -0.002100351 0.003245069 0.004262917 -0.003269058 -0.003551687 -0.002374086 0.002508673 0.005697600 -0.003924381 0.000486663 -0.005373241 -0.006123913 0.002707881 0.000337366 0.080710048 0.013383495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.394355572398 -596.394460785006 -0.000105212608 -596.394458391415 0.000002393590 -596.394461763269 -0.000003371853 -596.394457732482 0.000004030787 -596.394457933464 -0.000000200982 -596.394457834066 0.000000099398 -596.394458043251 -0.000000209185 -596.394458073161 -0.000000029911 -596.394458074925 -0.000000001764 -596.394458074966 -0.000000000041 -596.394458075012 -0.000000000045 -596.394458075 12 5.931085118909e+02 -3.181985791179e+03 1.093261372826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.006637 -9.944304 -9.941949 -9.939221 -9.930081 -9.914768 -9.914235 -9.913763 -9.913233 -9.912315 -9.909844 -9.906898 -9.904428 -9.902323 -9.900215 -0.830461 -0.792434 -0.773196 -0.729528 -0.685812 -0.683791 -0.678885 -0.638544 -0.568526 -0.558828 -0.548055 -0.534779 -0.503406 -0.478283 -0.453717 -0.433065 -0.409295 -0.404741 -0.401879 -0.389733 -0.387039 -0.380453 -0.359229 -0.351195 -0.344035 -0.334782 -0.320977 -0.319171 -0.310234 -0.308177 -0.295513 -0.294474 -0.288806 -0.283774 -0.273817 -0.246987 -0.233207 -0.209727 -0.078585 -0.045555 -0.040043 -0.002521 0.057611 0.084536 0.086394 0.093451 0.097517 0.099700 0.108372 0.114108 0.119608 0.126035 0.135078 0.137868 0.147579 0.153199 0.156244 0.167681 0.173500 0.175875 0.182435 0.194696 0.197712 0.201475 0.212357 0.217353 0.221763 0.229195 0.243870 0.252480 0.255852 0.269122 0.275139 0.278395 0.289227 0.291047 0.305136 0.306507 0.318631 0.325153 0.330319 0.342322 0.352374 0.356074 0.365027 0.368537 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.16043 0.82964 0.95014 0.76434 0.81760 1.02106 0.87021 0.21910 0.17146 0.22227 1.17430 0.81428 0.72285 0.63012 0.87740 0.86831 0.91015 0.12304 0.08465 0.18717 1.17431 0.81423 0.72351 0.63243 0.85116 0.89256 0.90600 0.04963 0.16581 0.19491 1.17431 0.81426 0.72388 0.62784 0.88984 0.86199 0.89909 0.15416 0.06510 0.18494 1.17424 0.81415 0.71958 0.69391 0.92397 0.85883 0.89925 0.19789 0.11121 0.18013 1.17424 0.81415 0.72004 0.68825 0.85825 0.91431 0.90892 0.09643 0.18305 0.19932 1.17451 0.81381 0.75703 0.46011 0.90602 0.88271 0.73415 -0.12080 -0.09981 0.13877 1.17430 0.81390 0.74489 0.47268 0.92313 0.84663 0.85554 -0.13013 -0.00199 0.21298 1.17437 0.81385 0.75201 0.46641 0.87882 0.80533 0.90940 -0.08657 0.16903 -0.21217 1.17439 0.81399 0.75257 0.56703 0.90078 0.79791 0.91113 0.08341 0.20674 0.18124 1.17439 0.81398 0.75209 0.55669 0.90911 0.79067 0.91104 0.09095 0.21609 0.17413 1.17462 0.81352 0.78375 0.38498 0.77609 0.92605 0.81542 0.27132 0.15723 0.20456 1.17442 0.81413 0.75533 0.52832 0.90276 0.78635 0.91483 0.06668 0.18604 0.09787 1.17441 0.81413 0.75437 0.52850 0.89831 0.79100 0.91646 0.02729 0.23167 0.10514 1.17442 0.81416 0.75565 0.53685 0.91820 0.78838 0.89411 0.15662 0.20982 -0.00715 0.51295 0.29632 0.51431 0.27038 0.51463 0.27464 0.51276 0.27530 0.51271 0.27375 0.51468 0.27279 0.50915 0.28351 0.51429 0.22880 0.51304 0.23299 0.50843 0.28054 0.51421 0.23758 0.51692 0.23341 0.51562 0.25470 0.51602 0.25502 0.51564 0.25251 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 N 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 -0.026244 -0.392272 -0.404553 -0.395409 -0.573158 -0.556943 0.353503 0.088065 0.329526 -0.389188 -0.389131 -0.307530 -0.226727 -0.241281 -0.241076 0.190734 0.215308 0.210732 0.211939 0.213540 0.212531 0.207344 0.256914 0.253975 0.211033 0.248209 0.249665 0.229679 0.228964 0.231851 0.00000 2.96324450e-01 1.75595372e+00 -6.99425219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7532 4.4632 -1.7778 4.8629 -76.4883 -103.8344 -85.7591 -0.6915 -2.7145 2.8671 12.2056 -15.1404 2.9348 -0.6915 -2.7145 2.8671 -36.0962 29.3415 -23.0051 -2.3473 7.6837 -1.3630 -15.9124 2.2083 -30.4083 8.7381 -3241.0331 -1283.4926 -451.4268 -136.7541 34.8007 -21.9427 219.4657 52.2803 144.9916 -762.4153 -616.9655 -291.0369 34.2697 24.7511 -15.8199 0 -596.3944581 8.495E-9 4.19E-5 9.0745884,-11.2565497,2.1819612,-0.5141031,-2.018192,2.1316019 C01 [X(C14H15N1)] 0.2963244 1.7559537 -0.6994252 @ -0.000012425 0.000111742 -0.000028193 -0.000015176 0.000014869 0.000012726 -0.000043520 0.000003735 -0.000052277 -0.000058938 -0.000020656 -0.000046869 -0.000002265 0.000102888 0.000034964 -0.000025135 0.000074052 0.000045249 0.000113074 -0.000101912 0.000065024 0.000019026 -0.000041479 0.000002206 -0.000081799 0.000109201 -0.000063934 -0.000046346 -0.000012967 -0.000011624 0.000012747 -0.000099399 0.000107872 0.000033049 -0.000082588 -0.000059340 0.000061349 -0.000013253 0.000007402 -0.000064250 0.000022053 0.000050090 0.000034360 0.000004725 -0.000059832 -0.000001995 -0.000004861 -0.000006663 0.000000948 -0.000007335 -0.000006499 0.000008674 -0.000001037 0.000016416 0.000001913 0.000003371 0.000012023 0.000000177 0.000005678 0.000000964 -0.000009056 0.000001695 -0.000004727 -0.000022758 0.000009971 0.000004098 0.000011203 -0.000034438 -0.000013756 -0.000015443 -0.000007336 0.000010928 0.000002121 -0.000019937 -0.000008044 0.000019585 -0.000013641 -0.000001428 0.000057312 0.000032387 -0.000001084 0.000014791 -0.000006206 0.000003278 0.000004277 -0.000008449 -0.000004032 0.000004499 -0.000020872 -0.000004938 182.15649999999994 AuxInfo=1/0/N:15,2,13,14,3,4,10,11,5,6,12,9,7,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1/rA:30N1CCCCCC3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s9;s9;s1s8;s10;s11;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000066327 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,2,13,14,3,4,10,11,5,6,12,9,7,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1/rA:30N1CCCCCC3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s9;s9;s1s8;s10;s11;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26519.inp" -scrdir="/scratch/" chk=000066327-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 000066327 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 14 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 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 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 2 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 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| 0.000270 0.000066 0.017253 0.005116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.519904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.2214693822 180 420 180 53 53 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 0 182.15649999999994 AuxInfo=1/0/N:15,2,13,14,3,4,10,11,5,6,12,9,7,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1/rA:30N1CCCCCC3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s9;s9;s1s8;s10;s11;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.934857 0.000000 5.829358 1.543954 0.000000 4.725563 1.545009 2.541734 0.000000 5.016036 2.572160 1.559072 2.997803 0.000000 3.657437 2.557232 2.971421 1.555647 2.550517 0.000000 3.544367 2.970028 2.533934 2.549989 1.518606 1.520164 0.000000 2.643262 4.268811 3.665813 3.665110 2.559054 2.541616 1.383126 0.000000 3.528722 5.300503 4.323642 4.977368 3.112313 3.962472 2.570741 1.500820 0.000000 3.724007 6.279100 5.263729 5.869155 4.296432 5.011970 3.727818 2.533585 1.421035 0.000000 4.724530 5.736102 4.622241 5.702601 3.227000 4.640437 3.191861 2.546654 1.421793 2.443367 0.000000 1.198249 5.065123 4.781818 4.054658 3.865692 2.899507 2.440579 1.445353 2.480615 2.977859 3.670267 0.000000 5.006459 7.417192 6.241512 7.166059 5.261151 6.325567 4.951807 3.833779 2.462202 1.411297 2.822067 4.335217 0.000000 5.788572 6.964704 5.712389 7.031055 4.432093 6.035742 4.562390 3.842293 2.462312 2.821236 1.411523 4.836465 2.443203 0.000000 5.914415 7.721377 6.438987 7.676639 5.321425 6.764323 5.295751 4.351119 2.850481 2.450094 2.450638 5.112430 1.414356 1.414253 0.000000 6.453132 1.109892 2.180684 2.180991 2.851023 2.839799 3.368061 4.746669 5.775713 6.905624 6.007905 5.575516 8.012029 7.253676 8.168728 0.000000 6.741197 1.106816 2.187716 2.189886 3.530735 3.519631 3.980575 5.207259 6.196580 7.054264 6.680660 5.938014 8.167106 7.848047 8.525130 1.779834 0.000000 6.875015 2.193550 1.106703 3.507857 2.184014 3.975926 3.480364 4.571998 5.010301 5.948573 5.057933 5.788694 6.759252 5.992110 6.780549 2.506778 2.538772 0.000000 5.681995 2.179088 1.108210 2.818967 2.185367 3.379134 2.830283 3.667624 4.216169 4.885721 4.740789 4.687784 5.850596 5.731676 6.225335 3.093502 2.501633 1.780651 0.000000 4.497035 2.182349 2.827523 1.107961 3.415554 2.185499 2.855808 3.677859 4.921078 5.568716 5.849432 3.919029 6.876517 7.106572 7.557203 3.094970 2.502504 3.840610 2.652878 0.000000 5.218953 2.195372 3.507744 1.106390 3.996768 2.185284 3.494112 4.565644 5.956132 6.849152 6.680506 4.737156 8.179647 8.039612 8.710324 2.502803 2.548091 4.359341 3.836537 1.780271 0.000000 5.609360 2.845430 2.177552 3.420744 1.111120 2.856498 2.156741 3.242531 3.781291 5.096631 3.570075 4.489879 5.985207 4.754074 5.846923 2.674678 3.848006 2.471737 3.087456 4.103888 4.240283 0.000000 5.320485 3.518119 2.189745 3.988852 1.102098 3.505913 2.181138 2.696177 2.670441 3.757207 2.546921 4.127064 4.500961 3.555076 4.421389 3.851575 4.355054 2.512426 2.488730 4.225182 5.033562 1.782985 0.000000 2.864791 3.515884 3.973189 2.198727 3.504969 1.103589 2.178942 2.660390 4.159972 5.043087 5.028243 2.421765 6.419334 6.407632 7.008681 3.845272 4.361424 5.020649 4.202307 2.507087 2.526309 3.860784 4.341179 0.000000 4.355754 2.821132 3.380627 2.172761 2.832903 1.111570 2.142081 3.217178 4.535039 5.738310 4.938654 3.632957 6.982344 6.341738 7.245238 2.650521 3.830632 4.205671 4.059716 3.086381 2.473302 2.688622 3.845580 1.781054 0.000000 3.240042 6.349973 5.496503 5.745639 4.730148 5.007132 3.943360 2.736393 2.179632 1.096114 3.437593 2.740069 2.175321 3.917274 3.441451 7.084791 7.044143 6.294846 4.980279 5.275375 6.664517 5.626641 4.366147 4.866617 5.868361 0.000000 5.041741 5.381562 4.379241 5.454112 2.865920 4.331240 3.003982 2.759363 2.181039 3.437079 1.095531 3.954402 3.916803 2.174098 3.440356 5.459629 6.387851 4.742439 4.752391 5.805872 6.365213 2.874813 2.376185 4.840305 4.393340 4.344333 0.000000 5.508015 8.239264 7.077555 7.932273 6.219184 7.171708 5.860964 4.705797 3.450671 2.173323 3.917613 5.009164 1.095580 3.438168 2.180294 8.909918 8.919863 7.603895 6.565124 7.524500 8.932987 7.005549 5.469424 7.184444 7.902893 2.498983 5.012208 0.000000 6.732049 7.508943 6.238434 7.717577 4.942449 6.713949 5.270659 4.718296 3.451001 3.916800 2.173396 5.766315 3.438107 1.095719 2.180122 7.672109 8.400758 6.365011 6.382598 7.899243 8.706575 5.059261 4.050596 7.165769 6.876049 5.012760 2.497318 4.346908 0.000000 6.925450 8.721221 7.384758 8.739697 6.308868 7.850526 6.372377 5.446668 3.946049 3.443442 3.443832 6.175800 2.182300 2.182118 1.095568 9.158444 9.496175 7.636895 7.151354 8.606848 9.783590 6.793663 5.352084 8.103896 8.311891 4.346605 4.345096 2.515475 2.515029 0.000000 C14H15N 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 0 182.15649999999994 AuxInfo=1/0/N:15,2,13,14,3,4,10,11,5,6,12,9,7,8,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.2,12.3,13.3,14.3,15.1/rA:30N1CCCCCC3C3C3C3C3C2C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s9;s9;s1s8;s10;s11;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0225188 0.3816021 0.3071440 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= 7260 NPrTT= 36945 LenC2= 6735 LenP2D= 22812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.154458976292 -596.198936106925 -0.044477130633 -596.293846846869 -0.094910739944 -595.886552834488 0.407294012381 -596.358346929383 -0.471794094894 -596.392807056467 -0.034460127084 -596.394382507959 -0.001575451492 -596.394479809615 -0.000097301656 -596.394499326058 -0.000019516443 -596.394504116787 -0.000004790729 -596.394498170130 0.000005946657 -596.394498285346 -0.000000115215 -596.394498241574 0.000000043771 -596.394498314138 -0.000000072563 -596.394498328586 -0.000000014448 -596.394498328831 -0.000000000246 -596.394498328878 -0.000000000047 -596.394498328878 0.000000000000 -596.394498329 18 5.931083710278e+02 -3.181985675839e+03 1.093261337100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663829. 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= 16290 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= 7.24D-15 1.08D-09 XBig12= 3.85D+02 1.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.24D-15 1.08D-09 XBig12= 1.65D+02 3.53D+00. 90 vectors produced by pass 2 Test12= 7.24D-15 1.08D-09 XBig12= 8.49D-01 7.57D-02. 90 vectors produced by pass 3 Test12= 7.24D-15 1.08D-09 XBig12= 7.18D-04 4.12D-03. 51 vectors produced by pass 4 Test12= 7.24D-15 1.08D-09 XBig12= 7.12D-08 5.87D-05. 4 vectors produced by pass 5 Test12= 7.24D-15 1.08D-09 XBig12= 6.39D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.08D-09 XBig12= 1.59D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.173 -2.451 154.354 11.522 14.207 107.857 340.976 8.503 312.827 37.798 52.998 202.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564.900S 2017-05-31T00:04:52.000+02:00 -14.00664 -9.94431 -9.94195 -9.93922 -9.93008 -9.91477 -9.91424 -9.91377 -9.91324 -9.91232 -9.90984 -9.90690 -9.90443 -9.90232 -9.90021 -0.83046 -0.79244 -0.77320 -0.72953 -0.68581 -0.68379 -0.67888 -0.63855 -0.56852 -0.55883 -0.54805 -0.53478 -0.50340 -0.47830 -0.45371 -0.43307 -0.40929 -0.40474 -0.40188 -0.38973 -0.38704 -0.38045 -0.35923 -0.35120 -0.34403 -0.33478 -0.32098 -0.31917 -0.31023 -0.30818 -0.29551 -0.29447 -0.28881 -0.28377 -0.27382 -0.24699 -0.23321 -0.20973 -0.07859 -0.04556 -0.04004 -0.00253 0.05761 0.08453 0.08640 0.09345 0.09751 0.09970 0.10837 0.11411 0.11961 0.12603 0.13508 0.13787 0.14759 0.15321 0.15625 0.16768 0.17351 0.17588 0.18244 0.19470 0.19772 0.20147 0.21236 0.21736 0.22177 0.22920 0.24388 0.25249 0.25591 0.26914 0.27514 0.27841 0.28924 0.29105 0.30516 0.30654 0.31863 0.32516 0.33028 0.34232 0.35238 0.35608 0.36502 0.36858 0.38099 0.38634 0.38947 0.39967 0.40359 0.40645 0.41464 0.42988 0.43715 0.44361 0.44917 0.46090 0.47499 0.48156 0.48711 0.51064 0.51929 0.53387 0.53556 0.55744 0.55819 0.58424 0.61047 0.62013 0.62117 0.63842 0.65700 0.66291 0.69769 0.71154 0.72157 0.73809 0.78919 0.84029 0.84563 0.85512 0.89517 0.92140 0.93004 0.94604 0.96109 0.97121 0.97467 1.01540 1.02586 1.03522 1.05832 1.10160 1.11257 1.12497 1.14594 1.15338 1.16243 1.17136 1.19962 1.22823 1.24774 1.26533 1.29724 1.33181 1.36565 1.38730 1.46206 1.48626 22.30746 22.46332 22.52527 22.54863 22.58876 22.60520 22.62317 22.62772 22.65594 22.66420 22.67253 22.68919 22.75907 22.76994 31.50119 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 N 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 -0.026230 -0.392216 -0.404702 -0.395311 -0.573065 -0.556951 0.353337 0.088391 0.329459 -0.389129 -0.389277 -0.307597 -0.226733 -0.241196 -0.241117 0.190712 0.215302 0.210756 0.211975 0.213505 0.212498 0.207338 0.256916 0.253950 0.211026 0.248182 0.249697 0.229698 0.228919 0.231864 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 N C C C C C C C C C C C C C C -0.026230 0.013798 0.018029 0.030691 -0.108811 -0.091975 0.353337 0.088391 0.329459 -0.140947 -0.139580 -0.307597 0.002966 -0.012276 -0.009253 0.00000 -4.17412402e-01 -1.86674476e+00 2.94888036e-02 2.04173061e+02 -2.45065765e+00 1.54354233e+02 1.15223773e+01 1.42067493e+01 1.07856784e+02 -9.9644 -0.0004 0.0005 0.0009 6.4640 16.6135 41.5573 67.0728 73.6379 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 41.4814 67.0706 73.5955 87.8011 130.4990 164.5558 194.1027 243.9420 288.5870 329.8181 363.1348 405.0304 407.2924 423.4605 444.4442 460.1815 520.6680 538.1781 607.5093 621.0592 666.3086 701.3685 705.8604 770.7693 784.3181 814.1312 853.0161 857.0008 877.0193 899.9175 922.1212 929.0214 978.7201 980.0767 989.2148 997.2074 1015.8806 1036.2540 1048.9614 1082.7437 1089.3005 1097.1253 1115.8275 1131.2209 1174.1962 1193.3703 1220.3517 1236.3152 1253.4610 1264.4399 1291.2901 1308.6256 1313.8165 1323.9833 1339.7418 1348.3342 1356.3928 1374.9439 1434.8916 1457.8255 1463.0005 1465.5444 1471.5933 1477.4908 1482.4422 1582.7970 1606.6333 1610.3429 2152.1941 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1.2730 1.4524 0.9504 0.8995 1.1641 1.5866 1.2832 0.8549 0.9366 1.6777 1.4221 1.2536 1.2863 2.0442 1.3784 1.3928 1.4162 1.5653 1.6439 1.5820 8.3609 2.7384 1.3696 1.3810 1.3771 1.3844 1.4330 2.8564 8.7542 11.8154 9.5646 34.5155 5.4828 5.5077 5.5236 5.5638 5.5672 5.9446 6.0095 6.0420 6.0397 6.0812 6.2431 6.2822 6.3570 6.4181 6.5095 0.6286 0.6526 0.4363 0.7354 3.5570 0.0998 0.3637 1.1369 0.5100 0.4717 0.2106 0.7968 0.0138 1.1898 1.4504 1.9659 6.2704 0.8848 1.4257 1.3616 5.8354 2.9287 54.2603 47.3796 2.1102 0.6248 9.5203 3.3404 3.2250 2.9461 4.3353 2.6290 9.5276 7.4600 1.3669 0.1520 6.3944 1.2569 4.4212 4.1026 2.8733 0.1506 0.3073 1.4954 0.0106 0.7446 0.4171 5.1750 3.1362 7.2351 4.9995 1.7773 9.3004 2.1627 1.3569 1.0563 1.0409 0.3553 10.3801 8.5468 10.6952 8.4644 18.6470 4.4724 11.3144 2.2235 32.7251 11.8192 34.5656 8.8159 28.4732 40.1860 30.1498 35.2412 65.1914 36.5133 63.2688 21.5953 20.3400 2.7102 0.3551 14.9410 32.9096 21.2366 7 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 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