Gaussian 09 GINC-KIMIK2065 CBGUSER 000264805 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 150.1164 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,6,12,4,3,1,2/E:(4,5)(6,7)/CRV:8.2,10.1/rA:29NNN1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s1;s10;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24164.inp" -scrdir="/scratch/" chk=000264805.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 000264805 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 4 10 23 4 12 24 12 5 6 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 25 26 27 28 29 1.4894 1.4871 1.0256 1.5195 1.368 1.0241 1.1631 1.5491 1.5502 1.5328 1.1058 1.1115 1.5329 1.1101 1.1068 1.5341 1.1084 1.1062 1.5336 1.1062 1.1095 1.1067 1.1061 1.5292 1.1113 1.1175 1.0977 1.094 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 4 4 12 1 1 1 2 2 5 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 11 11 25 10 10 10 27 27 28 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 23 23 12 24 24 2 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 11 25 26 25 26 26 27 28 29 28 29 29 118.5322 112.1363 110.4964 118.3401 115.6093 114.3633 113.0434 109.2913 107.0469 106.9777 109.2393 111.2976 112.3253 111.2038 107.5874 110.2153 109.6985 105.5448 111.8827 108.3857 111.0435 109.7567 109.6496 105.9368 111.3441 109.9403 109.5855 109.5067 110.0923 106.2425 111.4269 109.5828 109.5771 110.2022 109.7584 106.1537 110.6862 110.0492 109.9425 110.0428 109.9374 106.0815 114.7408 110.2829 105.7518 110.2826 109.3374 105.9855 111.9444 112.9517 110.9139 106.9017 106.6927 107.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 12 3 3 11 11 -1 -2 184.1344 estimate D2E/DX2|estimate D2E/DX2 180.1151 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 10 10 10 23 23 23 4 4 4 23 23 23 12 12 12 24 24 24 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 5 6 2 5 6 11 25 26 11 25 26 1 5 6 1 5 6 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 29 58.8142 -60.2039 179.1436 -71.8358 169.1461 48.4936 -91.5942 33.6611 147.8218 39.7915 165.0468 -80.7925 62.3443 -177.3082 -56.7255 -78.7588 41.5888 162.1715 -169.8709 66.0744 -49.0459 67.4132 -56.6416 -171.7619 -51.8487 -175.9035 68.9762 171.4278 50.2721 -65.6979 -65.8444 172.9998 57.0299 52.0599 -69.0958 174.9343 54.5159 -67.0271 176.5563 179.1179 57.5749 -58.8417 -65.0859 173.3711 56.9545 -55.2227 -177.4552 66.4454 65.1366 -57.096 -173.1953 -178.8849 58.8826 -57.2168 -56.7402 65.1149 -178.3915 65.0548 -173.0901 -56.5964 -178.4867 -56.6317 59.862 57.2492 -64.6097 178.9035 179.1238 57.265 -59.2219 -64.3137 173.8275 57.3406 -52.8775 67.8534 -171.9214 -178.1329 -57.402 62.8232 65.7094 -173.5597 -53.3345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5458 LenP2D= 18962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.59D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00196 0.00342 0.00480 0.00491 0.00578 0.00707 0.00857 0.01770 0.01821 0.02028 0.03689 0.03823 0.04205 0.04436 0.04727 0.04805 0.04931 0.04974 0.05413 0.05522 0.05533 0.05640 0.05696 0.05834 0.06391 0.06968 0.08012 0.08053 0.08136 0.08268 0.08412 0.08444 0.08587 0.08877 0.09282 0.11367 0.12046 0.12349 0.12682 0.13004 0.13993 0.15207 0.15276 0.15992 0.16131 0.16159 0.17144 0.20968 0.21124 0.22756 0.25344 0.26041 0.27219 0.27639 0.27957 0.28737 0.28978 0.29713 0.30286 0.32118 0.32455 0.32549 0.32676 0.32684 0.32780 0.32941 0.32987 0.32998 0.33025 0.33053 0.33169 0.33941 0.34044 0.34459 0.35196 0.36544 0.43867 0.45322 0.49665 1.24918 RFO step: Lambda=-1.13497313D-07. 1 2 3 0.00105581 0.00000227 0.00000000 0.00000266 0.00000203 0.00000203 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 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 D81 2.76092 2.79867 1.94587 2.90415 2.53551 1.92927 2.27578 2.93329 2.93681 2.92567 2.09335 2.08898 2.91606 2.09141 2.09560 2.92331 2.09727 2.09178 2.92163 2.09078 2.09274 2.09722 2.09138 2.90744 2.10654 2.09082 2.08727 2.09168 2.08689 2.08332 1.94728 1.95029 2.12775 2.07565 2.07911 1.96223 1.94463 1.88278 1.84803 1.89678 1.92934 1.97830 1.92327 1.85402 1.92389 1.91336 1.86648 1.97148 1.86960 1.90322 1.92060 1.92360 1.87201 1.94852 1.92913 1.90103 1.90262 1.92633 1.85396 1.93917 1.90772 1.91264 1.92384 1.91397 1.86501 1.93813 1.90551 1.92009 1.90777 1.92538 1.86539 1.92079 1.95281 1.90137 1.91046 1.90584 1.87146 1.93138 1.93785 1.93205 1.88877 1.89388 1.87821 3.10797 3.10251 0.98800 -1.08342 3.07909 -1.32992 2.88184 0.76117 -3.02338 -0.89531 1.17079 -0.70675 1.42132 -2.79577 1.04546 -3.11045 -1.03749 -2.05663 0.07065 2.14361 -2.98551 1.13238 -0.88338 1.15915 -1.00615 -3.02191 -0.89213 -3.05743 1.20999 3.04444 0.92689 -1.09367 -1.10677 3.05886 1.03830 0.91431 -1.20325 3.05937 0.92753 -1.19344 3.05916 3.09249 0.97152 -1.05907 -1.14062 3.02159 0.99101 -0.96925 -3.09618 1.14859 1.11918 -1.00774 -3.04616 -3.10294 1.05332 -0.98510 -0.95626 1.14846 -3.09284 1.17999 -2.99847 -0.95660 -3.07326 -0.96854 1.07333 0.97683 -1.12656 3.11035 3.09434 0.99095 -1.05533 -1.14023 3.03957 0.99329 -1.01161 1.08619 -3.11201 3.11856 -1.06683 1.01816 1.07468 -3.11070 -1.02572 0.00000 0.00000 0.00005 0.00000 0.00003 -0.00003 -0.00020 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00014 0.00006 -0.00023 -0.00005 -0.00004 -0.00013 0.00006 0.00012 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00006 0.00004 0.00000 -0.00003 -0.00008 0.00000 -0.00003 -0.00007 -0.00022 -0.00004 0.00005 -0.00012 0.00004 -0.00008 -0.00004 0.00006 0.00004 -0.00001 0.00009 0.00009 -0.00012 0.00002 -0.00001 -0.00008 0.00003 0.00016 -0.00003 -0.00001 -0.00008 -0.00007 0.00001 0.00009 0.00003 -0.00003 -0.00003 -0.00007 0.00003 0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00002 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0.00105 0.00081 0.00108 -0.00114 -0.00100 -0.00109 -0.00238 -0.00224 -0.00233 -0.00041 -0.00050 -0.00039 0.00531 0.00522 0.00533 0.00035 0.00037 0.00033 0.00015 0.00017 0.00013 0.00003 0.00005 0.00001 -0.00056 -0.00072 -0.00056 -0.00041 -0.00057 -0.00042 -0.00013 -0.00029 -0.00014 0.00010 0.00006 0.00019 0.00014 0.00010 0.00023 0.00007 0.00004 0.00016 0.00012 0.00005 0.00012 0.00025 0.00018 0.00025 0.00015 0.00008 0.00015 -0.00007 -0.00005 -0.00009 -0.00001 0.00001 -0.00002 -0.00018 -0.00017 -0.00020 -0.00007 -0.00007 -0.00005 0.00000 0.00000 0.00002 -0.00006 -0.00006 -0.00004 -0.00057 -0.00069 -0.00069 -0.00105 -0.00117 -0.00117 -0.00078 -0.00089 -0.00089 2.76123 2.79864 1.94603 2.90385 2.53560 1.92921 2.27555 2.93331 2.93685 2.92556 2.09333 2.08901 2.91611 2.09138 2.09563 2.92327 2.09731 2.09180 2.92155 2.09080 2.09275 2.09721 2.09139 2.90755 2.10669 2.09084 2.08720 2.09160 2.08683 2.08305 1.94696 1.94989 2.12770 2.07561 2.07901 1.96240 1.94434 1.88269 1.84828 1.89677 1.92932 1.97828 1.92334 1.85407 1.92384 1.91333 1.86646 1.97152 1.86963 1.90317 1.92069 1.92360 1.87189 1.94859 1.92916 1.90107 1.90260 1.92635 1.85382 1.93921 1.90774 1.91261 1.92386 1.91397 1.86495 1.93809 1.90551 1.92012 1.90780 1.92540 1.86535 1.92062 1.95332 1.90124 1.91039 1.90596 1.87121 1.93109 1.93761 1.93217 1.88895 1.89405 1.87828 3.10830 3.10198 0.98777 -1.08388 3.07889 -1.32888 2.88266 0.76224 -3.02452 -0.89631 1.16970 -0.70913 1.41907 -2.79810 1.04505 -3.11095 -1.03788 -2.05132 0.07587 2.14894 -2.98516 1.13275 -0.88305 1.15930 -1.00598 -3.02178 -0.89210 -3.05738 1.21001 3.04389 0.92617 -1.09424 -1.10718 3.05829 1.03788 0.91418 -1.20354 3.05924 0.92763 -1.19338 3.05935 3.09263 0.97162 -1.05883 -1.14055 3.02163 0.99117 -0.96914 -3.09613 1.14870 1.11943 -1.00756 -3.04591 -3.10279 1.05340 -0.98495 -0.95633 1.14841 -3.09293 1.17998 -2.99847 -0.95662 -3.07345 -0.96871 1.07313 0.97676 -1.12662 3.11030 3.09434 0.99095 -1.05531 -1.14029 3.03951 0.99325 -1.01219 1.08549 -3.11270 3.11751 -1.06800 1.01699 1.07391 -3.11160 -1.02660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000020 0.007586 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.285992e-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 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 4 10 23 4 12 24 12 5 6 7 13 14 8 15 16 9 17 18 9 19 20 21 22 11 25 26 27 28 29 1.461 1.481 1.0297 1.5368 1.3417 1.0209 1.2043 1.5522 1.5541 1.5482 1.1078 1.1054 1.5431 1.1067 1.1089 1.5469 1.1098 1.1069 1.5461 1.1064 1.1074 1.1098 1.1067 1.5385 1.1147 1.1064 1.1045 1.1069 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 10 4 4 12 1 1 1 2 2 5 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 11 11 25 10 10 10 27 27 28 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 23 23 12 24 24 2 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 11 25 26 25 26 26 27 28 29 28 29 29 119.3654 111.5712 111.7434 121.9114 118.9263 119.1244 112.4276 111.419 107.8755 105.8846 108.6777 110.5432 113.3483 110.1953 106.2278 110.2305 109.6275 106.9414 112.9574 107.12 109.0462 110.0421 110.2142 107.2584 111.642 110.5309 108.9207 109.0122 110.3708 106.2241 111.106 109.3043 109.5863 110.2281 109.6624 106.8571 111.0466 109.1778 110.0131 109.3071 110.3163 106.8791 110.0532 111.8875 108.9405 109.4613 109.1969 107.227 110.66 111.0307 110.6984 108.2183 108.5111 107.6136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 2 12 3 11 -1 178.0733 -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 10 10 10 23 23 23 4 4 4 23 23 23 12 12 12 24 24 24 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 5 6 2 5 6 11 25 26 11 25 26 1 5 6 1 5 6 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 27 28 29 27 28 29 27 28 56.6079 -62.0755 176.4187 -76.199 165.1175 43.6117 -173.2268 -51.2977 67.0812 -40.4937 81.4354 -160.1857 59.9004 -178.2156 -59.4435 -117.8363 4.0477 122.8198 -171.0571 64.8805 -50.614 66.4143 -57.6481 -173.1426 -51.1155 -175.1779 69.3276 174.4338 53.1067 -62.6629 -63.4134 175.2596 59.49 52.3858 -68.9412 175.2892 53.1435 -68.3793 175.2768 177.1867 55.6638 -60.68 -65.3528 173.1244 56.7805 -55.5342 -177.3981 65.8091 64.1245 -57.7394 -174.5322 -177.7855 60.3505 -56.4423 -54.7895 65.8021 -177.2069 67.6084 -171.8 -54.809 -176.0851 -55.4935 61.4975 55.9682 -64.5469 178.2097 177.2924 56.7773 -60.4661 -65.3304 174.1545 56.9111 -57.9612 62.2338 -178.3053 178.6803 -61.1246 58.3363 61.5749 -178.23 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.1164 AuxInfo=1/0/N:11,10,9,7,8,5,6,12,4,3,1,2/E:(4,5)(6,7)/CRV:8.2,10.1/rA:29NNN1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s1;s10;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.509697 0.000000 3.899472 2.529508 0.000000 1.489355 1.519466 3.523458 0.000000 2.478392 2.466417 4.882225 1.549125 0.000000 2.444387 2.502856 3.723252 1.550216 2.558799 0.000000 3.846149 3.028260 5.361456 2.559901 1.532764 2.970909 0.000000 3.821048 3.047497 4.338084 2.554235 2.964250 1.532856 2.523481 0.000000 4.279965 3.635530 5.512801 2.983014 2.532729 2.533634 1.534150 1.533643 0.000000 1.487083 3.094979 4.511903 2.558399 3.049301 3.849688 4.532556 5.094292 5.338976 0.000000 2.540332 3.335824 4.027375 3.434961 4.199081 4.683227 5.536093 5.901156 6.365588 1.529195 0.000000 3.060843 1.367997 1.163148 2.480657 3.752264 2.973024 4.276088 3.611017 4.594996 3.682261 3.462853 0.000000 2.796851 2.693012 5.167743 2.204900 1.105755 3.525614 2.177929 3.970667 3.492922 2.792692 3.837845 4.013942 0.000000 2.607002 3.421288 5.680409 2.162378 1.111534 2.846698 2.175643 3.392328 2.820874 3.206819 4.596581 4.602691 1.765495 0.000000 2.584820 3.454415 4.668347 2.172824 2.859097 1.110129 3.402571 2.175420 2.822817 4.022394 5.073833 3.962266 3.869776 2.698585 0.000000 2.751115 2.739812 3.091877 2.204639 3.524521 1.106821 3.973438 2.171570 3.489715 4.157329 4.700817 2.660187 4.377959 3.860372 1.769800 0.000000 4.254444 2.737429 4.975679 2.867017 2.176392 3.392728 1.108389 2.805121 2.172039 4.823279 5.561767 3.923159 2.502024 3.093568 4.089279 4.216150 0.000000 4.634844 4.019221 6.423785 3.511648 2.170226 3.974684 1.106230 3.485633 2.177935 5.138805 6.231034 5.316946 2.503630 2.486424 4.229018 5.020807 1.771490 0.000000 4.604931 4.043528 4.920206 3.508323 3.973222 2.170238 3.486682 1.106185 2.178856 5.978869 6.784922 4.388024 5.021162 4.226270 2.487563 2.495824 3.809814 4.331176 0.000000 4.218758 2.745848 3.782826 2.849997 3.376057 2.172622 2.802982 1.109477 2.175643 5.363501 5.926324 3.135766 4.204979 4.072468 3.090472 2.486583 2.628540 3.811798 1.771294 0.000000 4.424779 4.378792 6.253117 3.390098 2.824527 2.821375 2.177770 2.177242 1.106746 5.518237 6.719153 5.341818 3.827759 2.660158 2.658495 3.824489 3.089391 2.496531 2.501637 3.092724 0.000000 5.350628 4.402411 6.147979 3.993224 3.490636 3.491298 2.175947 2.175436 1.106133 6.373795 7.335913 5.295829 4.331086 3.825520 3.825026 4.325545 2.486363 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 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0.89169 0.84980 0.19998 0.15585 0.21319 0.51725 0.28687 0.50798 0.25397 0.50914 0.25649 0.51320 0.26097 0.51287 0.27837 0.51506 0.28706 0.51505 0.28696 0.51136 0.26759 0.51453 0.29077 0.51555 0.28015 0.50581 0.23365 0.49382 0.19704 0.51560 0.28239 0.51242 0.26224 0.51236 0.26416 0.51656 0.26799 0.51290 0.26754 0.9630 3.6893 1.7890 4.2118 -72.8881 -87.2971 -70.9104 -7.3669 -2.8564 -0.8937 4.1438 -10.2652 6.1215 -7.3669 -2.8564 -0.8937 4.7930 4.9935 15.8942 22.6759 7.4768 5.5156 -2.1896 -11.9122 18.5388 5.7070 -1775.5299 -965.4083 -370.5880 -31.7042 -23.9582 -55.4453 -74.6293 -27.4990 -52.6112 -466.4218 -350.5700 -213.1424 -29.0331 -27.8230 1.8826 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 0 150.1164 AuxInfo=1/0/N:11,10,9,7,8,5,6,12,4,3,1,2/E:(4,5)(6,7)/CRV:8.2,10.1/rA:29NNN1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s1;s10;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.491906 0.000000 3.888996 2.545227 0.000000 1.461016 1.536810 3.580206 0.000000 2.490050 2.465161 4.916727 1.552230 0.000000 2.437962 2.511314 3.845402 1.554092 2.552968 0.000000 3.869939 3.035394 5.425571 2.590594 1.548199 2.981875 0.000000 3.829921 3.049502 4.450677 2.582086 2.983997 1.543113 2.549740 0.000000 4.314581 3.637885 5.606394 3.019023 2.560574 2.547484 1.546948 1.546058 0.000000 1.480991 3.059157 4.391795 2.539687 3.097138 3.842212 4.585387 5.107855 5.395707 0.000000 2.474487 4.409788 5.160505 3.845845 4.517698 4.877635 6.036291 6.301755 6.711673 1.538549 0.000000 3.072081 1.341733 1.204289 2.518332 3.749539 3.047611 4.273591 3.646352 4.611021 3.618754 4.669657 0.000000 2.796822 2.677385 5.151549 2.196304 1.107756 3.516293 2.193205 3.986591 3.520285 2.836897 4.310006 3.973196 0.000000 2.622776 3.410754 5.711965 2.142534 1.105438 2.818697 2.183729 3.397857 2.846624 3.278737 4.480522 4.604534 1.778419 0.000000 2.589889 3.454565 4.796123 2.157003 2.829345 1.106726 3.388877 2.185545 2.828160 4.028812 4.872668 4.042493 3.840319 2.644692 0.000000 2.698907 2.732744 3.223450 2.183977 3.507621 1.108944 3.986557 2.189410 3.511170 4.088617 4.915193 2.744543 4.350048 3.821707 1.784049 0.000000 4.285655 2.766214 5.048605 2.921555 2.198600 3.429208 1.109825 2.845956 2.177923 4.869150 6.383708 3.921759 2.515270 3.105384 4.099597 4.257659 0.000000 4.651985 4.028023 6.481931 3.530417 2.175680 3.975251 1.106922 3.511989 2.193271 5.198765 6.627371 5.310204 2.521083 2.485417 4.197064 5.025673 1.772979 0.000000 4.607896 4.047440 5.056175 3.528298 3.987845 2.175801 3.511056 1.106393 2.190268 5.984470 7.050649 4.440071 5.034151 4.224433 2.499600 2.520245 3.851289 4.355834 0.000000 4.208099 2.740822 3.877595 2.875020 3.394247 2.180214 2.834953 1.107433 2.183783 5.349584 6.607926 3.142532 4.217006 4.075520 3.096779 2.499957 2.682625 3.852005 1.777955 0.000000 4.465773 4.380455 6.352060 3.414407 2.845326 2.822711 2.180057 2.180954 1.109801 5.590713 6.779422 5.369994 3.854734 2.684095 2.651613 3.835476 3.089307 2.493712 2.500554 3.095452 0.000000 5.380547 4.397881 6.236117 4.028666 3.517820 3.509476 2.188536 2.191634 1.106712 6.423918 7.778552 5.295276 4.357526 3.855558 3.839096 4.355318 2.481172 2.543441 2.538106 2.507279 1.780368 0.000000 1.029711 2.858504 3.525177 2.073908 3.386846 2.533854 4.626625 4.036545 4.827828 2.093682 2.571628 2.995409 3.782531 3.513410 2.686947 2.363368 4.985071 5.498383 4.650460 4.370809 4.982615 5.869937 0.000000 3.232201 1.020924 3.186758 2.218521 2.528878 3.283946 2.827053 3.494810 3.742472 3.507773 4.958914 2.043507 2.454297 3.606169 4.195725 3.662719 2.271471 3.683879 4.556921 3.066147 4.584641 4.354751 3.765241 0.000000 2.160287 2.716838 3.842536 2.805692 3.427543 4.206850 4.749516 5.322721 5.675997 1.114735 2.180043 3.116887 2.994318 3.911858 4.647354 4.352000 4.775849 5.414153 6.267149 5.334162 6.067112 6.617764 2.622856 3.016091 0.000000 2.116889 3.521038 5.275970 2.866123 2.828157 4.248361 4.330908 5.360073 5.327932 1.106415 2.170427 4.362226 2.327818 2.859759 4.324617 4.735197 4.708146 4.725770 6.285723 5.680714 5.437466 6.333194 2.971317 3.732802 1.788108 0.000000 2.722598 5.023105 5.912854 4.147016 4.698878 4.978419 6.229716 6.440268 6.778290 2.187759 1.104536 5.384609 4.627617 4.399377 4.723930 5.085915 6.748779 6.748122 7.093887 6.915792 6.665097 7.876194 2.809623 5.620501 3.103734 2.526931 0.000000 2.763109 4.505502 4.683941 4.115324 5.092817 4.953145 6.539630 6.420761 7.067465 2.194213 1.106867 4.443625 5.005769 5.155677 5.030468 4.739859 6.808159 7.258834 7.088729 6.645599 7.199917 8.119605 2.442436 5.182047 2.538961 3.099228 1.791536 0.000000 3.437042 5.097729 5.834390 4.701425 5.194907 5.869943 6.710167 7.235352 7.546216 2.188094 1.104334 5.365290 4.775163 5.190224 5.904517 5.943090 6.991652 7.209502 8.043425 7.482839 7.641741 8.589874 3.628390 5.494287 2.514600 2.509192 1.792786 1.784507 0.000000 1.1916065 0.6848144 0.5283415 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= 152 152 152 152 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5433 LenP2D= 18769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.64D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -516.367409960894 -516.388155852126 -0.020745891232 -516.573842434050 -0.185686581925 -515.891565792493 0.682276641558 -516.594957794716 -0.703392002224 -516.672279489657 -0.077321694941 -516.672431748213 -0.000152258556 -516.672490966818 -0.000059218605 -516.672498059416 -0.000007092598 -516.672711305911 -0.000213246495 -516.672711520267 -0.000000214355 -516.672711435885 0.000000084381 -516.672711636079 -0.000000200193 -516.672711659138 -0.000000023059 -516.672711659480 -0.000000000343 -516.672711659511 -0.000000000031 -516.672711659528 -0.000000000017 -516.672711660 17 5.141874090088e+02 -2.702168288790e+03 9.205298615326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78867889e-01 1.45148844e+00 7.03843941e-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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006892105 -0.000626119 0.012070877 -0.008153094 -0.012466819 -0.006728684 -0.035818031 -0.064599360 -0.037732883 -0.010705606 0.013282028 -0.012586728 0.002065912 0.004124904 -0.002915256 0.001837161 0.000931332 -0.001748351 0.003289430 0.000435433 0.007735015 0.003693591 -0.008343579 -0.002569965 0.006535373 -0.002058286 0.002004735 0.002259904 0.011995645 -0.008690017 -0.006725054 -0.000728671 0.002406066 0.043951226 0.069429035 0.045001292 -0.001108610 -0.001605083 0.001753184 -0.001544464 -0.004224447 -0.000361624 -0.002034033 0.000353849 0.004132726 -0.003371974 -0.000511963 0.001308678 0.000255710 -0.000650617 -0.000959229 -0.000187822 0.001210723 0.000368112 0.000048360 0.000223450 -0.001047883 0.000152656 0.001534440 0.000164341 -0.000882787 0.002014259 -0.001384961 0.000497575 -0.000504702 0.000603892 0.001251510 -0.002435476 -0.004007164 0.002261097 0.000970930 0.002040413 -0.000499453 -0.001607681 -0.005258602 -0.001020650 -0.003439724 0.005388085 -0.000681115 -0.001358450 -0.005540726 0.002203572 -0.005544187 0.003461604 -0.004462487 0.004199138 0.003093052 0.069429035 0.014142966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.683401494448 -516.683425252420 -0.000023757972 -516.683424862830 0.000000389591 -516.683425375441 -0.000000512612 -516.683425446489 -0.000000071047 -516.683425454058 -0.000000007569 -516.683425454222 -0.000000000164 -516.683425454239 -0.000000000016 -516.683425454246 -0.000000000007 -516.683425454 9 5.139195942739e+02 -2.679237045289e+03 9.092194430978e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -14.035560 -13.991229 -13.987630 -9.985367 -9.955239 -9.922996 -9.907458 -9.905188 -9.899541 -9.897473 -9.894997 -9.888948 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15930 0.83096 0.82255 0.81128 0.93005 1.12222 1.01149 0.09458 0.31108 0.22690 1.15911 0.83126 0.81584 0.70883 1.17347 0.96736 0.98098 0.43224 0.15078 0.17454 1.16042 0.82968 0.94745 0.74812 0.94270 0.97849 0.79153 0.26297 0.19903 0.22165 1.17456 0.81391 0.74282 0.48462 0.84548 0.80482 0.83135 -0.06928 0.04851 -0.03874 1.17427 0.81415 0.72164 0.65079 0.87326 0.88329 0.91207 0.11096 0.17229 0.21603 1.17428 0.81414 0.72178 0.65254 0.87098 0.92114 0.87286 0.10554 0.18459 0.16408 1.17430 0.81424 0.72150 0.62709 0.85701 0.91202 0.88508 0.07807 0.18950 0.14519 1.17428 0.81425 0.72220 0.62843 0.86012 0.88857 0.91136 0.07959 0.14226 0.15476 1.17430 0.81427 0.72295 0.62671 0.89450 0.88393 0.87541 0.14981 0.12664 0.11886 1.17431 0.81432 0.73099 0.61976 0.83484 0.92444 0.87286 0.05196 0.18218 0.13140 1.17424 0.81435 0.72415 0.69452 0.88186 0.92199 0.90602 0.15775 0.22326 0.20761 1.17447 0.81421 0.78039 0.22626 0.83330 0.89436 0.83193 0.19026 0.16617 0.22360 0.51515 0.26335 0.51040 0.25412 0.51106 0.26148 0.51238 0.26814 0.51509 0.29110 0.51401 0.27938 0.51435 0.28411 0.51248 0.27170 0.51314 0.29278 0.51491 0.27979 0.50300 0.22758 0.48995 0.18541 0.51322 0.28365 0.51809 0.27010 0.50907 0.26333 0.50975 0.27575 0.50975 0.27189 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 N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.320404 -0.394408 -0.082044 0.361955 -0.528732 -0.481923 -0.404006 -0.375835 -0.387386 -0.337065 -0.705753 -0.134941 0.221499 0.235482 0.227460 0.219482 0.193813 0.206614 0.201540 0.215818 0.194080 0.205299 0.269421 0.324635 0.203128 0.211805 0.227607 0.214502 0.218357 0.00000 7.61786828e-01 1.63305968e+00 4.17888681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9363 4.1508 1.0622 4.7018 -72.6569 -89.8745 -69.4907 -7.0255 0.7780 1.8913 4.6838 -12.5338 7.8500 -7.0255 0.7780 1.8913 -1.9537 37.3646 -0.3590 25.0123 8.7438 -5.1476 0.7995 -11.5128 -1.6061 -3.8746 -1846.3611 -1138.2883 -362.8753 7.4530 -24.6272 -37.9244 19.7371 -26.3166 3.4400 -500.9903 -371.9428 -218.4815 12.3046 -7.2814 15.0230 0 -516.6834255 4.373E-9 4.21E-5 3.4822705,-9.3185801,5.8363096,-5.2233046,0.578461,1.4061539 C01 [X(C9H17N3)] 0.7617868 1.6330597 0.4178887 @ 0.000007634 0.000072784 -0.000010166 0.000026317 0.000012639 0.000040846 0.000080820 0.000180412 0.000074250 0.000028886 -0.000042614 0.000032607 -0.000026261 0.000014556 0.000006505 0.000000994 0.000016484 -0.000013603 -0.000026999 0.000014599 -0.000106187 0.000000611 0.000023822 0.000003735 -0.000006096 -0.000029847 -0.000008213 0.000038066 -0.000021457 0.000014777 -0.000065592 0.000047207 -0.000039102 -0.000133329 -0.000179719 -0.000032415 0.000022672 -0.000000741 -0.000021874 0.000020822 0.000006536 -0.000020046 -0.000016456 -0.000031720 -0.000012215 -0.000025362 -0.000012222 0.000003225 0.000034104 -0.000000053 0.000028646 0.000020997 -0.000003711 0.000000037 -0.000008869 -0.000032342 -0.000006202 -0.000003064 -0.000020645 -0.000006920 0.000000951 -0.000015866 -0.000021622 0.000004234 -0.000009333 -0.000025818 -0.000035187 -0.000044670 -0.000001147 -0.000014987 0.000021734 -0.000015681 -0.000007541 0.000024510 0.000050324 0.000027853 0.000013475 0.000007550 0.000020585 0.000001228 0.000028231 0.000016943 -0.000000519 0.000036275 0.000017254 -0.000004528 0.000014201 150.1164 AuxInfo=1/0/N:11,10,9,7,8,5,6,12,4,3,1,2/E:(4,5)(6,7)/CRV:8.2,10.1/rA:29NNN1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s1;s10;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264805 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:11,10,9,7,8,5,6,12,4,3,1,2/E:(4,5)(6,7)/CRV:8.2,10.1/rA:29NNN1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s1;s10;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22067.inp" -scrdir="/scratch/" chk=000264805-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 000264805 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000377 0.000104 0.045400 0.016756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.4145874178 154 356 154 46 46 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 29 29 29 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 0 150.1164 AuxInfo=1/0/N:11,10,9,7,8,5,6,12,4,3,1,2/E:(4,5)(6,7)/CRV:8.2,10.1/rA:29NNN1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s1;s10;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.491906 0.000000 3.888995 2.545226 0.000000 1.461016 1.536811 3.580206 0.000000 2.490050 2.465162 4.916726 1.552231 0.000000 2.437962 2.511314 3.845401 1.554092 2.552969 0.000000 3.869939 3.035394 5.425571 2.590594 1.548198 2.981875 0.000000 3.829922 3.049503 4.450677 2.582086 2.983997 1.543113 2.549740 0.000000 4.314581 3.637886 5.606394 3.019023 2.560573 2.547484 1.546948 1.546058 0.000000 1.480991 3.059157 4.391795 2.539688 3.097139 3.842212 4.585388 5.107856 5.395707 0.000000 2.474487 4.409788 5.160504 3.845845 4.517699 4.877635 6.036291 6.301756 6.711673 1.538549 0.000000 3.072081 1.341733 1.204288 2.518332 3.749539 3.047611 4.273591 3.646352 4.611022 3.618754 4.669657 0.000000 2.796821 2.677385 5.151548 2.196304 1.107755 3.516292 2.193204 3.986591 3.520284 2.836897 4.310007 3.973196 0.000000 2.622776 3.410754 5.711965 2.142534 1.105438 2.818697 2.183729 3.397857 2.846625 3.278738 4.480522 4.604534 1.778418 0.000000 2.589889 3.454565 4.796122 2.157003 2.829345 1.106726 3.388877 2.185544 2.828160 4.028812 4.872669 4.042492 3.840319 2.644692 0.000000 2.698907 2.732744 3.223449 2.183977 3.507622 1.108944 3.986557 2.189410 3.511171 4.088618 4.915194 2.744543 4.350047 3.821708 1.784049 0.000000 4.285655 2.766215 5.048604 2.921555 2.198600 3.429207 1.109826 2.845955 2.177923 4.869151 6.383708 3.921759 2.515270 3.105384 4.099596 4.257659 0.000000 4.651986 4.028023 6.481930 3.530418 2.175680 3.975252 1.106921 3.511989 2.193271 5.198766 6.627372 5.310204 2.521083 2.485418 4.197064 5.025673 1.772979 0.000000 4.607896 4.047440 5.056174 3.528297 3.987844 2.175800 3.511056 1.106392 2.190267 5.984469 7.050648 4.440070 5.034150 4.224432 2.499599 2.520244 3.851288 4.355834 0.000000 4.208099 2.740822 3.877594 2.875020 3.394247 2.180214 2.834954 1.107433 2.183784 5.349584 6.607926 3.142531 4.217005 4.075521 3.096779 2.499957 2.682625 3.852005 1.777955 0.000000 4.465773 4.380455 6.352060 3.414406 2.845326 2.822711 2.180057 2.180954 1.109801 5.590713 6.779422 5.369993 3.854733 2.684095 2.651613 3.835476 3.089307 2.493712 2.500554 3.095453 0.000000 5.380546 4.397881 6.236116 4.028666 3.517820 3.509476 2.188536 2.191634 1.106712 6.423918 7.778552 5.295276 4.357525 3.855558 3.839096 4.355318 2.481172 2.543440 2.538105 2.507279 1.780368 0.000000 1.029711 2.858504 3.525176 2.073909 3.386846 2.533855 4.626625 4.036545 4.827828 2.093682 2.571628 2.995409 3.782531 3.513411 2.686947 2.363368 4.985072 5.498384 4.650459 4.370809 4.982615 5.869937 0.000000 3.232201 1.020924 3.186757 2.218522 2.528878 3.283947 2.827054 3.494810 3.742472 3.507773 4.958914 2.043508 2.454297 3.606170 4.195725 3.662719 2.271471 3.683880 4.556921 3.066148 4.584641 4.354751 3.765242 0.000000 2.160288 2.716838 3.842536 2.805693 3.427544 4.206850 4.749516 5.322721 5.675998 1.114735 2.180043 3.116888 2.994318 3.911858 4.647354 4.352001 4.775850 5.414153 6.267149 5.334162 6.067112 6.617764 2.622856 3.016091 0.000000 2.116889 3.521038 5.275970 2.866124 2.828157 4.248362 4.330908 5.360073 5.327932 1.106416 2.170428 4.362226 2.327818 2.859759 4.324616 4.735197 4.708147 4.725770 6.285722 5.680714 5.437466 6.333193 2.971317 3.732802 1.788108 0.000000 2.722598 5.023104 5.912854 4.147016 4.698878 4.978420 6.229716 6.440269 6.778290 2.187759 1.104536 5.384609 4.627617 4.399377 4.723930 5.085916 6.748779 6.748122 7.093886 6.915792 6.665097 7.876194 2.809623 5.620500 3.103733 2.526931 0.000000 2.763109 4.505502 4.683941 4.115325 5.092817 4.953145 6.539630 6.420762 7.067465 2.194212 1.106867 4.443626 5.005769 5.155676 5.030468 4.739859 6.808159 7.258834 7.088729 6.645599 7.199917 8.119605 2.442435 5.182047 2.538961 3.099228 1.791536 0.000000 3.437042 5.097729 5.834389 4.701425 5.194907 5.869943 6.710166 7.235352 7.546215 2.188094 1.104333 5.365290 4.775163 5.190224 5.904516 5.943090 6.991652 7.209502 8.043424 7.482838 7.641740 8.589873 3.628390 5.494286 2.514599 2.509191 1.792786 1.784506 0.000000 C9H17N3 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 0 150.1164 AuxInfo=1/0/N:11,10,9,7,8,5,6,12,4,3,1,2/E:(4,5)(6,7)/CRV:8.2,10.1/rA:29NNN1CCCCCCCCC2HHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s1;s10;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1916066 0.6848144 0.5283415 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= 5671 NPrTT= 28269 LenC2= 5433 LenP2D= 18769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.64D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -516.386966212325 -516.385171177388 0.001795034937 -516.555100254619 -0.169929077231 -516.042392957904 0.512707296715 -516.636601178087 -0.594208220182 -516.682640272529 -0.046039094443 -516.683286002927 -0.000645730398 -516.683346881214 -0.000060878287 -516.683358107457 -0.000011226243 -516.683353507370 0.000004600087 -516.683353727571 -0.000000220201 -516.683353638539 0.000000089033 -516.683353826516 -0.000000187978 -516.683353868208 -0.000000041692 -516.683353868667 -0.000000000459 -516.683353868678 -0.000000000011 -516.683353868679 -0.000000000001 -516.683353869 17 5.139199695430e+02 -2.679237187404e+03 9.092192765749e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 402653184 MDV= 331333241 LenX= 331333241 LenY= 331309084 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098395. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.52D-15 1.11D-09 XBig12= 1.39D+02 4.79D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 2.94D+01 1.75D+00. 87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 1.71D-01 5.07D-02. 87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 5.75D-05 5.97D-04. 39 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 4.44D-09 1.50D-05. 3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 2.83D-13 5.99D-08. 1 vectors produced by pass 6 Test12= 5.52D-15 1.11D-09 XBig12= 1.89D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.126 -5.864 119.094 -1.989 4.862 95.077 168.969 -21.773 214.783 -9.432 14.409 162.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1226.600S Mon Mar 5 23:33:34 2018 -14.03558 -13.99123 -13.98764 -9.98537 -9.95524 -9.92299 -9.90747 -9.90518 -9.89953 -9.89746 -9.89498 -9.88894 -0.88574 -0.82763 -0.79554 -0.75045 -0.69061 -0.68246 -0.64546 -0.57610 -0.56283 -0.53953 -0.53268 -0.50652 -0.45870 -0.44398 -0.41904 -0.41141 -0.39933 -0.38950 -0.37155 -0.35157 -0.34472 -0.34024 -0.33407 -0.32259 -0.31880 -0.30979 -0.30836 -0.28919 -0.28729 -0.27919 -0.27830 -0.27119 -0.20838 -0.18411 -0.01316 0.03494 0.04330 0.06718 0.08222 0.09204 0.09601 0.10025 0.10402 0.11285 0.12829 0.13272 0.13554 0.14073 0.15443 0.16170 0.16860 0.17104 0.17771 0.18165 0.18459 0.19256 0.19484 0.20519 0.20666 0.21176 0.22161 0.23051 0.23699 0.24586 0.26876 0.27518 0.28871 0.29196 0.29661 0.30160 0.31276 0.31691 0.32225 0.33947 0.34989 0.35251 0.37086 0.39694 0.40524 0.40770 0.42480 0.44186 0.45166 0.46606 0.47595 0.48911 0.49842 0.51683 0.53091 0.57680 0.58561 0.59405 0.62166 0.68117 0.68813 0.70674 0.72733 0.77471 0.80740 0.82385 0.84280 0.86885 0.88059 0.89678 0.92693 0.94155 0.96953 0.97496 1.00891 1.02024 1.05052 1.06808 1.08287 1.09163 1.10756 1.12294 1.13329 1.13606 1.16028 1.17062 1.19396 1.20717 1.24674 1.28664 1.29529 1.37470 1.40359 1.43001 1.45555 1.57501 22.44128 22.48264 22.54480 22.60302 22.60667 22.63524 22.64738 22.67112 22.68661 31.46451 31.51531 31.57043 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 N N N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.320570 -0.394599 -0.082082 0.362247 -0.529090 -0.481775 -0.403729 -0.375725 -0.387360 -0.336835 -0.705760 -0.134797 0.221582 0.235525 0.227331 0.219429 0.193725 0.206558 0.201522 0.215746 0.194005 0.205278 0.269432 0.324658 0.203065 0.211758 0.227607 0.214502 0.218352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.051138 -0.069941 -0.082082 0.362247 -0.071983 -0.035015 -0.003445 0.041542 0.011923 0.077989 -0.045300 -0.134797 0.00000 6.13696896e-01 -1.69020084e+00 -4.34657909e-01 1.22125560e+02 -5.86404072e+00 1.19093985e+02 -1.98853571e+00 4.86173044e+00 9.50772156e+01 -26.7530 -14.3016 0.0005 0.0006 0.0009 6.2527 33.3183 64.9728 97.4968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6572 64.7910 97.2621 117.9897 129.0206 164.5419 196.8517 241.5582 252.6085 283.4799 299.8550 317.2089 357.6168 408.1419 419.8572 453.1163 482.4736 509.7652 553.0948 597.9212 639.4612 755.8379 777.0291 799.6720 816.0723 846.5040 881.6534 900.2222 924.9814 931.4597 973.5736 1051.1930 1061.8254 1070.6814 1094.9966 1116.0823 1125.3190 1139.2780 1145.8527 1149.0665 1179.1880 1230.1865 1250.4460 1262.8656 1270.7970 1274.5393 1319.5888 1338.7173 1339.9466 1342.9579 1355.8184 1365.3947 1380.8127 1393.5500 1459.5172 1461.5680 1462.7405 1466.5459 1474.9220 1478.6168 1481.1825 1486.7273 1502.7945 2176.3528 2914.1014 2968.3532 2970.5659 2979.0465 2980.9544 2989.2209 2990.9729 3011.2331 3030.6987 3036.6817 3039.5550 3054.3766 3061.5706 3075.1115 3091.8884 3432.9785 3545.4042 5.7745 2.5583 2.0323 3.6938 3.2652 2.4675 1.8539 1.4122 1.3196 2.5858 2.6569 2.9843 2.0265 3.2237 2.7636 3.2038 3.2245 2.7804 2.9931 2.3127 2.0604 4.2051 1.4684 2.3487 1.1450 2.0711 1.7426 2.4384 1.6843 1.5571 2.3990 2.1670 1.9961 1.5721 1.6413 2.9334 2.1885 2.0953 1.5444 1.9024 3.4931 1.8409 1.3241 1.1841 1.2883 1.2825 1.3800 1.3971 1.4866 1.4949 1.3884 1.4245 1.4479 1.2335 1.0899 1.0886 1.0898 1.1027 1.0791 1.0882 1.0923 1.1232 1.0880 12.1429 1.0690 1.0664 1.0604 1.0609 1.0370 1.0633 1.0646 1.0892 1.0959 1.0971 1.1014 1.1020 1.1001 1.0988 1.1002 1.0744 1.0770 0.0036 0.0063 0.0113 0.0303 0.0320 0.0394 0.0423 0.0486 0.0496 0.1224 0.1408 0.1769 0.1527 0.3164 0.2870 0.3876 0.4422 0.4257 0.5395 0.4871 0.4964 1.4154 0.5224 0.8849 0.4493 0.8744 0.7981 1.1643 0.8490 0.7960 1.3397 1.4108 1.3260 1.0618 1.1595 2.1528 1.6328 1.6023 1.1947 1.4800 2.8617 1.6414 1.2199 1.1126 1.2258 1.2275 1.4158 1.4752 1.5726 1.5884 1.5038 1.5647 1.6265 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