Gaussian 09 GINC-KIMIK2034 CBGUSER 000041751 EM64L-G09RevD.01 9-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 134.1137 0 1 AuxInfo=1/0/N:11,8,9,10,7,6,5,4,3,2,1/E:(2,3)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8355.inp" -scrdir="/scratch/" chk=000041751.chk nprocshared=4 mem=7GB #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 000041751 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 28 29 3 8 9 4 12 13 5 14 15 6 16 17 7 18 19 10 20 21 22 23 24 25 26 27 11 30 31 32 33 34 1.4674 1.019 1.0198 1.5499 1.5376 1.5348 1.5358 1.0985 1.099 1.5323 1.0954 1.0954 1.5316 1.0971 1.0971 1.5302 1.0971 1.0971 1.5293 1.0967 1.0967 1.0966 1.0962 1.0965 1.0967 1.096 1.0955 1.5205 1.0962 1.0962 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 28 1 1 1 3 3 8 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 10 10 20 2 2 2 22 22 23 2 2 2 25 25 26 7 7 7 11 11 30 10 10 10 32 32 33 1 1 1 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 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 28 29 29 3 8 9 8 9 9 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 30 31 30 31 31 32 33 34 33 34 34 110.1045 109.9315 105.7599 111.0887 107.3792 108.4277 108.8652 111.9091 109.0497 115.7649 108.9397 108.8364 108.5466 108.2811 106.0403 110.9401 110.5263 110.0646 108.7497 109.0083 107.4664 113.4522 109.3961 109.083 108.8984 109.0194 106.7757 113.4551 108.9806 108.9667 109.0827 109.3873 106.7504 111.2192 109.5578 109.4215 109.6757 109.714 107.1634 111.661 110.9395 111.4356 107.4128 107.5991 107.5883 111.4271 110.8709 112.0122 107.4626 107.1665 107.679 111.4916 109.8611 109.8761 109.2207 109.0533 107.2363 110.2615 111.0012 110.9835 108.0792 108.0964 108.3138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 28 28 28 29 29 29 1 1 1 8 8 8 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 8 9 3 8 9 4 12 13 4 12 13 4 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 -66.9314 174.1328 56.4375 176.9399 58.004 -59.6912 59.7249 -177.6574 -62.4611 177.7645 -59.6178 55.5785 -61.6255 60.9922 176.1885 -59.5458 -179.33 60.8143 -179.9019 60.3139 -59.5418 57.7439 -62.0402 178.104 62.0636 -178.291 -57.9791 -175.0628 -55.4174 64.8945 -54.5601 65.0853 -174.6029 -177.545 -56.8299 61.722 59.6297 -179.6552 -61.1033 -55.0645 65.6506 -175.7975 -178.4304 -56.6248 59.8361 59.8092 -178.3852 -61.9243 -57.0747 64.7308 -178.8082 -176.9623 -55.2198 60.9146 60.955 -177.3024 -61.168 -55.1932 66.5493 -177.3163 -179.5051 -58.0904 59.1236 58.8094 -179.7759 -62.5619 -57.616 63.7986 -178.9873 -178.4435 60.3305 -57.4186 60.2107 -61.0153 -178.7644 -57.2433 -178.4693 63.7816 -179.9318 60.3292 -60.1827 -58.3337 -178.0727 61.4154 58.5643 -61.1747 178.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30681 LenC2= 5683 LenP2D= 18683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.36D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00275 0.00299 0.00337 0.00341 0.00355 0.00376 0.00379 0.00494 0.00706 0.01922 0.03382 0.03445 0.03455 0.03459 0.03545 0.03563 0.04563 0.04696 0.04796 0.04802 0.04825 0.04835 0.04899 0.05171 0.05411 0.05485 0.05537 0.05547 0.05580 0.05635 0.06121 0.08246 0.08450 0.08456 0.08465 0.08485 0.08942 0.12133 0.12273 0.12292 0.12305 0.12308 0.12576 0.14931 0.15177 0.15738 0.15848 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16146 0.16257 0.16483 0.21625 0.21842 0.21911 0.21922 0.21972 0.23136 0.27480 0.28580 0.28772 0.28965 0.29229 0.29321 0.29485 0.29560 0.30439 0.33372 0.33818 0.33900 0.33929 0.34004 0.34007 0.34008 0.34026 0.34051 0.34066 0.34082 0.34091 0.34106 0.34132 0.34166 0.34171 0.34244 0.34268 0.34278 0.34352 0.34770 0.35921 0.44477 0.45127 RFO step: Lambda=-2.34289223D-07. 1 2 0.00106339 0.00000072 0.00000245 0.00000243 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.82079 1.94104 1.94205 2.94456 2.92493 2.94666 2.92113 2.09746 2.09350 2.92259 2.09752 2.09545 2.92004 2.09849 2.09738 2.92037 2.09831 2.09835 2.92116 2.09842 2.09812 2.09335 2.08817 2.08640 2.09141 2.09209 2.08912 2.91786 2.09628 2.09640 2.08936 2.09102 2.09107 1.97501 1.96523 1.93311 1.89094 1.86741 1.95871 1.89717 1.93888 1.90847 2.03097 1.89047 1.87015 1.89742 1.89737 1.87143 1.95924 1.92044 1.92496 1.89183 1.89962 1.86500 1.97941 1.90618 1.90509 1.90624 1.90900 1.85372 1.97788 1.90783 1.90669 1.90660 1.90678 1.85397 1.97911 1.90811 1.90766 1.90567 1.90593 1.85314 1.93770 1.93516 1.92147 1.88077 1.88731 1.90008 1.92280 1.95051 1.93927 1.88428 1.88045 1.88412 1.97206 1.90466 1.90498 1.91227 1.91216 1.85394 1.94767 1.93640 1.93669 1.88149 1.88146 1.87731 -1.11494 3.12561 1.03224 2.95941 0.91677 -1.17660 1.09659 -3.04383 -1.03008 3.11999 -1.02043 0.99333 -1.06255 1.08022 3.09397 -1.07718 3.11586 1.01218 -3.11571 1.07733 -1.02635 1.04811 -1.04203 3.13747 1.08264 -3.10581 -1.00002 -3.08060 -0.98587 1.11992 -0.98666 1.10807 -3.06933 -3.09618 -0.98774 1.06545 1.04787 -3.12687 -1.07368 -0.98393 1.12452 -3.10548 -3.10867 -0.97833 1.04142 1.04966 -3.10319 -1.08344 -0.97268 1.15765 -3.10579 -3.12491 -0.99394 1.02791 1.02797 -3.12425 -1.10240 -0.99398 1.13699 -3.12435 -3.12491 -0.99410 1.02745 1.02662 -3.12575 -1.10420 -0.99460 1.13621 -3.12542 -3.13600 1.01520 -1.00392 1.01502 -1.11697 -3.13609 -1.00422 -3.13621 1.12786 3.14099 1.04246 -1.04350 -1.01448 -3.11301 1.08422 1.01294 -1.08559 3.11164 -0.00012 0.00007 0.00007 -0.00006 -0.00001 0.00006 0.00006 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00002 0.00005 0.00005 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00005 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00039 0.00012 0.00008 -0.00007 0.00010 0.00037 0.00005 -0.00010 0.00007 0.00009 -0.00010 0.00005 0.00014 0.00000 0.00001 0.00011 0.00001 0.00000 0.00015 -0.00005 -0.00005 0.00004 0.00000 0.00008 0.00004 0.00007 0.00009 0.00026 -0.00004 -0.00004 0.00004 -0.00001 -0.00001 0.00041 0.00032 -0.00015 0.00031 -0.00003 0.00014 0.00001 -0.00020 -0.00023 -0.00014 -0.00023 0.00049 0.00000 0.00007 -0.00020 -0.00002 -0.00014 -0.00014 0.00007 0.00008 0.00016 0.00007 0.00001 -0.00009 -0.00001 -0.00006 0.00009 0.00019 -0.00009 -0.00005 -0.00010 -0.00004 0.00008 -0.00011 0.00000 -0.00006 -0.00001 -0.00001 0.00021 0.00029 -0.00016 0.00038 -0.00005 -0.00014 -0.00034 0.00012 0.00051 0.00007 -0.00027 -0.00016 -0.00031 0.00010 -0.00001 -0.00004 -0.00010 -0.00009 0.00015 0.00007 0.00008 0.00010 -0.00016 -0.00015 0.00004 -0.00014 -0.00030 -0.00009 -0.00062 -0.00078 -0.00057 0.00024 -0.00004 -0.00014 0.00038 0.00010 0.00001 -0.00001 -0.00030 -0.00039 0.00004 0.00002 0.00030 -0.00032 -0.00034 -0.00006 0.00006 0.00004 0.00032 0.00018 0.00025 0.00026 0.00053 0.00060 0.00061 0.00028 0.00035 0.00035 0.00022 0.00020 0.00023 0.00062 0.00060 0.00063 0.00082 0.00080 0.00083 -0.00040 -0.00036 -0.00030 -0.00027 -0.00023 -0.00017 -0.00053 -0.00049 -0.00044 0.00062 0.00056 0.00057 0.00057 0.00051 0.00052 0.00051 0.00045 0.00046 -0.00076 -0.00085 -0.00063 -0.00071 -0.00080 -0.00058 -0.00072 -0.00082 -0.00060 0.00029 0.00036 0.00021 0.00038 0.00044 0.00030 0.00014 0.00020 0.00006 -0.00010 0.00000 -0.00017 -0.00011 -0.00001 -0.00019 -0.00005 0.00005 -0.00012 -0.00029 0.00000 0.00000 -0.00020 -0.00012 -0.00007 0.00018 0.00013 -0.00001 -0.00009 0.00000 -0.00003 -0.00003 0.00000 0.00003 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00014 0.00003 0.00006 0.00002 0.00009 -0.00007 0.00000 0.00001 0.00006 0.00003 0.00003 0.00033 0.00013 -0.00007 0.00036 0.00038 -0.00004 0.00007 -0.00043 -0.00029 -0.00011 0.00013 0.00004 0.00018 -0.00023 -0.00001 -0.00012 0.00001 -0.00005 -0.00001 0.00005 0.00012 -0.00008 -0.00005 0.00002 0.00003 0.00002 0.00006 -0.00015 0.00005 0.00000 0.00005 -0.00001 0.00008 -0.00023 0.00006 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0.00016 0.00028 0.00024 0.00063 0.00075 0.00071 -0.00001 0.00012 0.00008 0.00027 0.00017 0.00033 0.00044 0.00034 0.00050 0.00068 0.00058 0.00074 -0.00037 -0.00038 -0.00026 -0.00017 -0.00018 -0.00006 -0.00060 -0.00061 -0.00049 0.00096 0.00090 0.00104 0.00101 0.00095 0.00109 0.00084 0.00078 0.00091 -0.00097 -0.00124 -0.00078 -0.00091 -0.00118 -0.00073 -0.00104 -0.00131 -0.00086 0.00041 0.00059 0.00019 0.00061 0.00079 0.00039 0.00022 0.00041 0.00001 -0.00025 -0.00010 -0.00036 -0.00034 -0.00020 -0.00046 -0.00010 0.00005 -0.00021 2.82011 1.94117 1.94213 2.94429 2.92490 2.94697 2.92137 2.09749 2.09356 2.92258 2.09742 2.09547 2.92016 2.09849 2.09741 2.92054 2.09835 2.09836 2.92132 2.09835 2.09806 2.09335 2.08831 2.08651 2.09152 2.09218 2.08930 2.91804 2.09624 2.09636 2.08946 2.09104 2.09108 1.97576 1.96570 1.93291 1.89161 1.86776 1.95881 1.89725 1.93824 1.90796 2.03072 1.89037 1.87068 1.89760 1.89721 1.87122 1.95910 1.92031 1.92477 1.89188 1.89975 1.86529 1.97940 1.90613 1.90503 1.90626 1.90896 1.85387 1.97792 1.90779 1.90664 1.90656 1.90673 1.85412 1.97877 1.90817 1.90768 1.90561 1.90596 1.85348 1.93782 1.93517 1.92181 1.88077 1.88720 1.89970 1.92283 1.95097 1.93920 1.88413 1.88040 1.88389 1.97207 1.90467 1.90495 1.91211 1.91201 1.85429 1.94757 1.93642 1.93679 1.88142 1.88138 1.87746 -1.11539 3.12454 1.03152 2.95821 0.91495 -1.17808 1.09629 -3.04415 -1.03041 3.12052 -1.01993 0.99381 -1.06300 1.07974 3.09348 -1.07684 3.11611 1.01268 -3.11638 1.07657 -1.02686 1.04848 -1.04175 3.13801 1.08280 -3.10552 -0.99978 -3.07998 -0.98511 1.12063 -0.98667 1.10820 -3.06925 -3.09591 -0.98757 1.06578 1.04831 -3.12653 -1.07319 -0.98324 1.12510 -3.10474 -3.10903 -0.97871 1.04116 1.04949 -3.10337 -1.08350 -0.97328 1.15704 -3.10628 -3.12395 -0.99304 1.02894 1.02898 -3.12329 -1.10131 -0.99314 1.13777 -3.12343 -3.12588 -0.99534 1.02667 1.02571 -3.12693 -1.10493 -0.99564 1.13491 -3.12627 -3.13559 1.01579 -1.00373 1.01562 -1.11618 -3.13570 -1.00400 -3.13580 1.12787 3.14074 1.04235 -1.04386 -1.01482 -3.11321 1.08376 1.01284 -1.08555 3.11142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000023 0.005213 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.771331e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 28 29 3 8 9 4 12 13 5 14 15 6 16 17 7 18 19 10 20 21 22 23 24 25 26 27 11 30 31 32 33 34 1.4927 1.0272 1.0277 1.5582 1.5478 1.5593 1.5458 1.1099 1.1078 1.5466 1.11 1.1089 1.5452 1.1105 1.1099 1.5454 1.1104 1.1104 1.5458 1.1104 1.1103 1.1078 1.105 1.1041 1.1067 1.1071 1.1055 1.5441 1.1093 1.1094 1.1056 1.1065 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 28 1 1 1 3 3 8 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 10 10 20 2 2 2 22 22 23 2 2 2 25 25 26 7 7 7 11 11 30 10 10 10 32 32 33 1 1 1 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 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 28 29 29 3 8 9 8 9 9 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 30 31 30 31 31 32 33 34 33 34 34 113.1595 112.5994 110.759 108.343 106.9947 112.2256 108.6997 111.0896 109.3475 116.3659 108.3162 107.1515 108.7141 108.7112 107.2252 112.256 110.033 110.292 108.3936 108.8405 106.8568 113.4117 109.2159 109.1538 109.2194 109.3778 106.2101 113.3242 109.3107 109.245 109.2402 109.2507 106.2245 113.3945 109.3265 109.3007 109.1868 109.202 106.177 111.0218 110.8767 110.0922 107.76 108.1351 108.8663 110.1683 111.7562 111.1122 107.9612 107.7416 107.9521 112.9906 109.1292 109.1475 109.5649 109.5589 106.2232 111.5935 110.9476 110.9644 107.8013 107.7999 107.562 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 28 28 28 29 29 29 1 1 1 8 8 8 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 8 9 3 8 9 4 12 13 4 12 13 4 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 -63.8814 179.0842 59.1428 169.5615 52.5271 -67.4143 62.8298 -174.3989 -59.0192 178.7623 -58.4664 56.9133 -60.8794 61.892 177.2717 -61.7181 178.5256 57.9935 -178.5172 61.7265 -58.8056 60.0522 -59.7041 179.7638 62.0308 -177.9496 -57.2971 -176.5057 -56.4861 64.1664 -56.5316 63.4879 -175.8596 -177.398 -56.5931 61.0459 60.0385 -179.1567 -61.5176 -56.3748 64.4301 -177.9309 -178.1134 -56.0541 59.6687 60.1411 -177.7996 -62.0767 -55.7307 66.3286 -177.9485 -179.0442 -56.9487 58.8947 58.8985 -179.0061 -63.1626 -56.9509 65.1446 -179.012 -179.0441 -56.9577 58.8688 58.8212 -179.0924 -63.2659 -56.9862 65.1003 -179.0732 -179.6797 58.1666 -57.5205 58.1562 -63.9976 -179.6846 -57.5377 -179.6915 64.6215 179.9655 59.7284 -59.7879 -58.1254 -178.3624 62.1213 58.0371 -62.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,8,9,10,7,6,5,4,3,2,1/E:(2,3)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.467386 0.000000 2.488418 1.549940 0.000000 3.068537 2.613508 1.535802 0.000000 4.451833 3.948425 2.527610 1.532319 0.000000 5.475025 5.172594 3.911651 2.561602 1.531589 0.000000 6.835042 6.484036 5.087105 3.931062 2.559907 1.530240 0.000000 2.421807 1.537563 2.511484 3.926981 5.031679 6.413173 7.586256 0.000000 2.435701 1.534792 2.556004 3.139103 4.548446 5.547402 6.950351 2.502026 0.000000 7.928365 7.696609 6.401897 5.085732 3.907227 2.524727 1.529263 8.911287 8.017640 0.000000 9.260564 8.988757 7.607510 6.407356 5.080253 3.878375 2.520774 10.105565 9.388903 1.520491 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7.433416 8.844782 3.772562 3.059359 2.178625 3.133095 4.930768 4.382294 4.659973 5.198249 6.925789 6.537231 3.671179 4.261403 3.637484 3.158811 3.796189 2.621081 0.000000 1.027688 2.112652 3.391551 4.073308 5.485681 6.494340 7.890355 2.618794 2.840682 9.006155 10.379145 4.237973 3.573552 3.716182 4.390004 6.035583 5.573213 6.273461 6.704230 8.282288 7.946558 2.451450 3.662313 2.899229 2.706881 3.850041 3.202040 1.690999 0.000000 8.198976 7.893886 6.672890 5.286305 4.248025 2.811983 2.178061 9.171781 7.967169 1.109306 2.182171 6.763042 7.006463 5.485448 5.144577 4.431358 4.783758 3.148245 2.576323 2.531178 3.093361 10.068514 9.241241 9.361514 8.986354 7.963524 7.273251 7.577876 9.157226 0.000000 7.898215 7.886841 6.688020 5.281271 4.254907 2.807245 2.178344 9.176877 8.218248 1.109366 2.182138 7.021555 6.807434 5.169496 5.423092 4.788001 4.458014 2.586583 3.117537 3.093580 2.535885 10.057866 9.428054 9.207729 9.201651 8.424670 7.534275 7.218532 8.849337 1.774507 0.000000 10.199495 9.996662 8.659108 7.364762 6.099305 4.782449 3.540388 11.181216 10.280685 2.205248 1.105639 8.761330 8.755328 7.470804 7.446491 6.267329 6.265479 4.945878 4.935079 3.821064 3.817472 12.138349 11.266338 11.195495 11.319471 10.298613 9.648950 9.599270 11.184390 2.531458 2.530840 0.000000 9.447177 9.271567 7.848754 6.722219 5.318270 4.281815 2.842412 10.319625 9.804813 2.197766 1.106520 7.976241 7.743403 6.828706 7.055817 5.508998 5.197518 4.469622 4.810233 3.167429 2.612688 11.322843 10.427020 10.181211 10.862604 9.856758 9.317645 8.957063 10.453833 3.108255 2.548327 1.787417 0.000000 9.702443 9.278571 7.836837 6.727107 5.313760 4.285721 2.843144 10.316147 9.594902 2.197998 1.106545 7.749351 7.921127 7.073156 6.843544 5.201235 5.482272 4.819120 4.476970 2.618461 3.160726 11.333400 10.258504 10.322484 10.680551 9.464097 9.107316 9.251645 10.718170 2.548136 3.108409 1.787421 1.785422 0.000000 3.3948326 0.2612796 0.2590799 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30681 LenC2= 5670 LenP2D= 18590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -448.574678638553 -448.697308149369 -0.122629510816 -448.965858906772 -0.268550757403 -448.966820590605 -0.000961683833 -448.969637576386 -0.002816985782 -448.969645314507 -0.000007738120 -448.969647936836 -0.000002622329 -448.969444531112 0.000203405724 -448.969444766595 -0.000000235483 -448.969444764051 0.000000002544 -448.969444783967 -0.000000019916 -448.969444784074 -0.000000000107 -448.969444784111 -0.000000000037 -448.969444784121 -0.000000000010 -448.969444784 14 4.470252142789e+02 -2.307076450772e+03 7.781951253661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016747. IVT= 93498 IEndB= 93498 NGot= 939524096 MDV= 864442218 LenX= 864442218 LenY= 864417441 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62961817e-02 4.06553869e-01 4.01183639e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004264570 -0.000047669 -0.016555589 -0.005023766 -0.006189682 0.007289136 -0.001618423 0.005361701 -0.004107281 -0.000890889 -0.006090315 0.002673144 0.001676576 0.004039697 -0.001047931 -0.003817333 -0.004573927 0.000279071 -0.004019176 0.009038450 -0.000465267 0.000704229 -0.004301060 0.001305562 0.002478746 -0.001130160 0.012838143 0.000761944 -0.005903451 0.000309668 0.006335650 0.002372221 -0.000117107 -0.001271525 -0.001910737 0.006886874 -0.001793567 -0.003216716 -0.005425908 -0.000715271 0.003887831 -0.007618654 0.000072672 0.006699764 0.005431790 -0.000395939 -0.004848323 0.006838171 -0.000081945 -0.006264994 -0.005218080 -0.000056152 0.004991347 -0.006667298 0.000399734 0.006107452 0.005510027 0.000940973 -0.004989971 0.006442079 0.000749037 -0.005769910 -0.005507639 -0.006110844 0.003680089 -0.000932236 0.000373276 -0.002052087 0.005978848 0.002005603 -0.002144428 -0.004861321 -0.006456555 0.001032396 -0.001794964 0.000511337 -0.000684707 0.008563784 0.005191554 0.004501057 -0.001189323 0.010843986 0.005789475 -0.004604236 -0.011729403 -0.001148202 -0.003779170 -0.001634958 0.005852424 0.005274511 -0.002128274 0.005153748 -0.005908197 0.007945128 0.002484325 -0.000374982 0.000995134 -0.005174960 -0.005087003 0.001493871 -0.004550677 0.005641378 0.016555589 0.004957203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -448.976264896779 -448.976293129058 -0.000028232279 -448.976292744274 0.000000384784 -448.976293396144 -0.000000651871 -448.976293400550 -0.000000004406 -448.976293400933 -0.000000000383 -448.976293400948 -0.000000000015 -448.976293400943 0.000000000005 -448.976293401 8 4.463885137220e+02 -2.292746117133e+03 7.714705758240e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016747. IVT= 93498 IEndB= 93498 NGot= 939524096 MDV= 864442218 LenX= 864442218 LenY= 864417441 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -13.960983 -9.929489 -9.884228 -9.882750 -9.882033 -9.881782 -9.881409 -9.878361 -9.876102 -9.874954 -9.874017 -0.798486 -0.722366 -0.698361 -0.675304 -0.644064 -0.609571 -0.595316 -0.545760 -0.509917 -0.507098 -0.480675 -0.432087 -0.421811 -0.407665 -0.389964 -0.380198 -0.373940 -0.363341 -0.350340 -0.346134 -0.335059 -0.325888 -0.319058 -0.310621 -0.308241 -0.294477 -0.286550 -0.284666 -0.276966 -0.272228 -0.268438 -0.267346 -0.250729 -0.168225 0.062819 0.087893 0.093346 0.104120 0.104618 0.112242 0.121970 0.132067 0.136229 0.138549 0.140168 0.148111 0.149429 0.160023 0.164540 0.166051 0.175395 0.182379 0.185024 0.191298 0.194989 0.196174 0.198876 0.208144 0.213156 0.216215 0.219408 0.234336 0.238841 0.244128 0.247124 0.262127 0.268780 0.273408 0.283534 0.299995 0.303436 0.311270 0.313469 0.321131 0.328858 0.335585 0.348164 0.356985 0.370799 0.383654 0.391385 0.403712 0.416568 0.424376 0.438105 0.450492 0.464593 0.475397 0.492886 0.508279 0.519018 0.524287 0.532373 0.558739 0.567171 0.600314 0.619903 0.669558 0.739053 0.766094 0.843133 0.850258 0.867565 0.909420 0.948143 0.959889 0.966765 0.984710 0.985601 0.989785 1.002375 1.026557 1.039844 1.052183 1.062494 1.086058 1.090973 1.107570 1.120923 1.133902 1.143679 1.147568 1.181326 1.189756 1.193818 1.205944 1.231199 1.261955 1.283200 1.315874 1.336172 1.419728 1.445077 1.546454 22.486297 22.548769 22.585880 22.621724 22.647671 22.654990 22.666346 22.679766 22.696423 22.706105 31.504464 22.049191 15.962384 15.958933 15.957892 15.958183 15.958056 15.958162 15.957102 15.957729 15.956410 15.956059 1.669230 1.331264 1.407438 1.463231 1.385959 1.330465 1.409441 1.430035 1.337910 1.158352 1.403484 1.162953 0.860198 0.968549 0.968999 1.041166 1.034733 0.989356 1.114870 1.120429 1.045371 1.120595 1.120324 1.155509 1.204905 1.181764 1.264677 1.198166 1.194118 1.135651 1.114484 1.061146 1.506933 1.672451 1.132098 0.989668 0.937364 1.069614 1.006993 1.164653 1.151995 1.063705 1.195864 1.272375 1.202807 0.808100 1.112864 1.013546 1.314755 1.218368 1.012284 0.823354 1.074244 1.121143 1.175262 1.066659 1.005287 1.181939 1.208339 1.255777 1.273784 1.334699 1.465949 1.406500 1.542678 1.350896 1.459120 1.544736 1.323193 1.673127 1.317335 1.553486 1.160048 1.373300 1.317755 1.272876 1.459832 1.908924 1.485850 1.781673 2.174426 1.777273 2.064023 2.313377 1.839799 2.137027 1.667679 2.150209 2.419138 2.741000 2.065809 1.679425 2.234846 2.070360 1.763210 1.663218 1.985855 1.968241 2.064598 2.233099 2.130962 3.098412 3.066310 3.101375 3.075716 3.117261 3.125752 2.812511 2.869421 3.116882 2.888931 2.988560 2.882893 2.706114 2.624648 2.578705 2.594982 2.694461 2.590088 2.611022 2.620384 2.599885 2.594485 2.601217 2.598774 2.704739 2.637142 2.815061 2.729889 2.687874 2.769759 3.319512 3.058013 2.864973 57.417627 57.416425 57.413629 57.406843 57.398237 57.396192 57.382647 57.379811 57.379008 57.374262 80.072648 4.463885137220D+02 PT806.600S Tue May 9 01:41:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.547821 0.271151 -0.393454 -0.423821 -0.391400 -0.387719 -0.365876 -0.744386 -0.761247 -0.367531 -0.703986 0.188269 0.213300 0.201775 0.209335 0.196231 0.200063 0.194804 0.195350 0.194795 0.194874 0.203468 0.207471 0.240601 0.209945 0.210685 0.220028 0.243694 0.248701 0.201091 0.200763 0.216836 0.212263 0.211746 0.00000 -9.88178 -9.88141 -9.87836 -9.87610 -9.87495 -9.87402 -0.79849 -0.72237 -0.69836 -0.67530 -0.64406 -0.60957 -0.59532 -0.54576 -0.50992 -0.50710 -0.48067 -0.43209 -0.42181 -0.40766 -0.38996 -0.38020 -0.37394 -0.36334 -0.35034 -0.34613 -0.33506 -0.32589 -0.31906 -0.31062 -0.30824 -0.29448 -0.28655 -0.28467 -0.27697 -0.27223 -0.26844 -0.26735 -0.25073 -0.16822 0.06282 0.08789 0.09335 0.10412 0.10462 0.11224 0.12197 0.13207 0.13623 0.13855 0.14017 0.14811 0.14943 0.16002 0.16454 0.16605 0.17540 0.18238 0.18502 0.19130 0.19499 0.19617 0.19888 0.20814 0.21316 0.21621 0.21941 0.23434 0.23884 0.24413 0.24712 0.26213 0.26878 0.27341 0.28353 0.30000 0.30344 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0.14815 -0.28511 0.00662 -0.08429 0.27286 0.01813 -0.12010 -0.04232 -0.04446 -0.04914 0.06596 -0.09530 -0.04096 -0.07141 -0.02570 -0.01285 -0.00896 0.00216 0.00253 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 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15937 0.83107 0.83424 0.80417 0.95275 1.08898 1.01868 0.16303 0.39665 0.34240 1.17447 0.81404 0.73409 0.47873 0.88166 0.85010 0.78277 0.06546 -0.01402 -0.05290 1.17432 0.81413 0.72483 0.62947 0.85237 0.87815 0.92011 0.03008 0.14669 0.20900 1.17429 0.81419 0.72217 0.62708 0.86142 0.88097 0.91349 0.06081 0.15848 0.19486 1.17431 0.81420 0.72311 0.62367 0.85751 0.87791 0.91497 0.04301 0.14267 0.20843 1.17431 0.81421 0.72377 0.61817 0.86015 0.87758 0.91338 0.04849 0.14572 0.19985 1.17432 0.81424 0.72495 0.61146 0.85852 0.87700 0.91372 0.04058 0.13883 0.19960 1.17427 0.81423 0.72646 0.69683 0.88559 0.89270 0.92395 0.18392 0.18297 0.25095 1.17429 0.81426 0.72578 0.69771 0.91164 0.89168 0.89249 0.22490 0.21264 0.19457 1.17431 0.81428 0.72448 0.60697 0.85292 0.87960 0.91603 0.04606 0.14435 0.19793 1.17427 0.81436 0.72501 0.68405 0.88147 0.90127 0.91569 0.16458 0.20236 0.23360 0.51348 0.30680 0.51207 0.27801 0.51517 0.29682 0.51551 0.28146 0.51364 0.29630 0.51363 0.29002 0.51372 0.29678 0.51371 0.29813 0.51354 0.29907 0.51352 0.29754 0.51131 0.28853 0.51086 0.28314 0.50936 0.25445 0.51087 0.28352 0.51068 0.28184 0.51230 0.27066 0.50421 0.24250 0.50374 0.24001 0.51424 0.29130 0.51418 0.29102 0.51146 0.27379 0.51094 0.27905 0.51096 0.27946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.591335 0.285589 -0.379168 -0.407750 -0.379784 -0.375628 -0.353212 -0.731886 -0.739958 -0.356943 -0.696649 0.179722 0.209917 0.188012 0.203035 0.190057 0.196351 0.189502 0.188159 0.187392 0.188946 0.200160 0.206005 0.236183 0.205610 0.207484 0.217042 0.253292 0.256256 0.194467 0.194796 0.214755 0.210012 0.209572 0.00000 -9.26115728e-02 3.77961278e-01 2.69554003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2354 0.9607 0.6851 1.2032 -71.3393 -72.1756 -74.4450 -3.0920 -1.5471 -2.4449 1.3140 0.4777 -1.7917 -3.0920 -1.5471 -2.4449 -40.8839 -0.0140 1.3084 -6.1654 15.9797 -2.5288 5.8666 1.5174 -6.2177 8.8662 -5340.9739 -354.2996 -293.2889 -41.8884 48.5276 0.1825 -4.5546 2.9169 -15.1812 -957.4797 -958.9673 -94.8373 -31.3173 20.0869 -9.9737 0 -448.9762934 2.454E-9 5.298E-5 0.9769347,0.3551804,-1.3321151,-2.2988362,-1.1502234,-1.817742 C01 [X(C10H23N1)] -0.0926116 0.3779613 0.269554 @ 0.000034166 -0.000136952 0.000203036 0.000072103 -0.000037302 -0.000284987 -0.000134699 0.000020461 0.000044960 0.000064880 0.000095619 -0.000055227 -0.000025386 -0.000033518 0.000007869 -0.000005097 0.000065079 -0.000006888 -0.000000132 -0.000129619 -0.000000869 0.000008706 0.000114245 0.000006986 -0.000000686 -0.000080016 0.000038817 -0.000036610 0.000120042 -0.000003900 0.000006593 -0.000047510 0.000005315 -0.000011478 -0.000022745 0.000000735 0.000049398 -0.000028529 -0.000003869 -0.000008382 -0.000032295 0.000016674 -0.000016215 -0.000006914 0.000031572 -0.000004293 0.000008494 0.000008268 0.000001345 0.000000185 -0.000018659 -0.000000831 0.000009024 -0.000011253 0.000001159 -0.000011442 0.000022320 0.000006222 0.000030515 0.000001575 -0.000000058 0.000025145 -0.000003806 -0.000005074 -0.000013145 -0.000007315 0.000007088 -0.000046387 0.000021828 -0.000014639 -0.000046146 -0.000009431 -0.000034274 0.000006680 0.000012570 -0.000000748 0.000012840 0.000037230 0.000040901 0.000030486 0.000008679 0.000005610 0.000084188 -0.000040925 -0.000050381 0.000044872 -0.000031414 0.000008928 -0.000025144 0.000019051 0.000005785 -0.000015547 -0.000005544 0.000023235 0.000027871 0.000001401 0.000003324 0.000010120 -0.000015622 0.000009542 0.000007343 0.000010823 134.1137 AuxInfo=1/0/N:11,8,9,10,7,6,5,4,3,2,1/E:(2,3)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000041751 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,8,9,10,7,6,5,4,3,2,1/E:(2,3)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24051.inp" -scrdir="/scratch/" chk=000041751-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041751 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000259 0.000053 0.020037 0.007653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.673242e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.9107004548 156 356 156 45 45 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,8,9,10,7,6,5,4,3,2,1/E:(2,3)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492698 0.000000 2.473878 1.558194 0.000000 3.082493 2.637582 1.545799 0.000000 4.464811 3.995347 2.567542 1.546565 0.000000 5.499241 5.220577 3.956398 2.584308 1.545219 0.000000 6.875106 6.550864 5.149452 3.967037 2.582033 1.545393 0.000000 2.444264 1.547804 2.523914 3.954805 5.084190 6.470407 7.662996 0.000000 2.533854 1.559307 2.570596 3.153730 4.582874 5.571775 6.986674 2.535017 0.000000 8.020630 7.803657 6.500718 5.167876 3.966125 2.583569 1.545810 9.023810 8.092833 0.000000 9.375538 9.116600 7.725749 6.508559 5.158463 3.961773 2.576462 10.237562 9.479035 1.544064 0.000000 3.426126 2.178743 1.109926 2.173108 2.799897 4.228711 5.263327 2.723858 2.806039 6.661892 7.795583 0.000000 2.669897 2.161803 1.107834 2.171524 2.769707 4.227847 5.239218 2.691719 3.506657 6.661259 7.777281 1.785352 0.000000 2.746339 2.878795 2.190210 1.109961 2.169613 2.817256 4.247022 4.280090 3.501168 5.291039 6.684776 3.097254 2.539443 0.000000 3.513160 2.915765 2.192709 1.108863 2.174640 2.789207 4.241322 4.316284 2.838746 5.261516 6.671887 2.524275 3.096532 1.781967 0.000000 5.043724 4.265319 2.776413 2.180716 1.110474 2.179581 2.817763 5.162144 4.730570 4.253048 5.280321 2.548661 3.061032 3.087744 2.543781 0.000000 4.552461 4.257926 2.803922 2.179472 1.109884 2.181195 2.804792 5.164561 5.158636 4.255322 5.271819 3.153134 2.546511 2.507250 3.089865 1.775705 0.000000 5.317113 5.343409 4.254681 2.806315 2.180694 1.110378 2.179932 6.678829 5.757051 2.819190 4.253953 4.773737 4.447283 2.583088 3.092280 3.095812 2.544293 0.000000 5.758804 5.362069 4.243742 2.820506 2.179860 1.110401 2.180085 6.685244 5.394712 2.805014 4.248040 4.400993 4.762990 3.166887 2.568320 2.527781 3.096159 1.776208 0.000000 7.263710 6.719318 5.253612 4.255577 2.804292 2.181093 1.110435 7.711981 7.091711 2.179647 2.804756 5.131454 5.389382 4.782166 4.450754 2.582979 3.111720 3.096249 2.542791 0.000000 6.928275 6.716400 5.277255 4.255091 2.818769 2.180643 1.110280 7.722300 7.378951 2.179729 2.800073 5.471239 5.131161 4.422633 4.776506 3.158186 2.584932 2.529675 3.095990 1.775603 0.000000 2.716550 2.202939 3.503672 4.815422 6.065828 7.383744 8.646719 1.107754 2.788406 9.959407 11.222827 3.754380 3.711396 5.010676 5.065436 6.194765 6.177071 7.513503 7.538888 8.736407 8.728895 0.000000 3.421230 2.199030 2.785672 4.253140 5.220586 6.649189 7.750290 1.105012 2.782196 9.147033 10.298196 2.521301 3.068486 4.818506 4.500931 5.060486 5.381665 7.028055 6.791023 7.640853 7.869485 1.787438 0.000000 2.670105 2.188332 2.748981 4.208853 5.147826 6.591379 7.670539 1.104075 3.501753 9.083580 10.217714 3.056720 2.447781 4.439252 4.810214 5.281552 4.988415 6.754887 6.979280 7.753500 7.570484 1.790939 1.796954 0.000000 2.814189 2.201426 3.530684 4.182930 5.652185 6.613892 8.056138 2.749387 1.106727 9.129193 10.539562 3.794945 4.339785 4.375954 3.877289 5.831458 6.176858 6.718131 6.421063 8.190734 8.432908 2.541326 3.085390 3.770112 0.000000 3.496992 2.221893 2.814735 3.466883 4.681575 5.709285 7.017910 2.830533 1.107089 8.156000 9.474882 2.597226 3.810126 4.094712 3.029745 4.568261 5.341976 6.092136 5.441263 6.951064 7.480662 3.196361 2.624886 3.840392 1.790574 0.000000 2.791814 2.212566 2.865623 2.864583 4.318501 5.036357 6.521096 3.507575 1.105517 7.475314 8.924835 3.237462 3.865402 3.075407 2.287151 4.598620 5.027159 5.131394 4.735180 6.720462 7.009160 3.789282 3.818639 4.364304 1.786807 1.789491 0.000000 1.027156 2.118776 2.747278 2.796755 4.199873 4.986144 6.424263 3.375858 2.785620 7.433417 8.844782 3.772563 3.059360 2.178625 3.133096 4.930769 4.382295 4.659973 5.198250 6.925789 6.537231 3.671179 4.261403 3.637484 3.158811 3.796190 2.621081 0.000000 1.027688 2.112653 3.391551 4.073308 5.485681 6.494340 7.890355 2.618794 2.840681 9.006155 10.379144 4.237974 3.573553 3.716181 4.390004 6.035583 5.573213 6.273460 6.704230 8.282287 7.946558 2.451450 3.662313 2.899229 2.706882 3.850041 3.202040 1.690998 0.000000 8.198976 7.893885 6.672890 5.286304 4.248025 2.811983 2.178061 9.171781 7.967169 1.109306 2.182171 6.763041 7.006462 5.485448 5.144576 4.431358 4.783758 3.148245 2.576322 2.531177 3.093361 10.068514 9.241241 9.361514 8.986354 7.963523 7.273251 7.577876 9.157226 0.000000 7.898215 7.886841 6.688021 5.281271 4.254908 2.807245 2.178344 9.176878 8.218249 1.109366 2.182138 7.021556 6.807434 5.169497 5.423093 4.788002 4.458015 2.586583 3.117537 3.093580 2.535886 10.057866 9.428054 9.207730 9.201652 8.424670 7.534275 7.218532 8.849337 1.774507 0.000000 10.199496 9.996661 8.659108 7.364762 6.099305 4.782449 3.540387 11.181217 10.280686 2.205248 1.105639 8.761330 8.755328 7.470805 7.446490 6.267329 6.265480 4.945878 4.935079 3.821064 3.817472 12.138349 11.266338 11.195496 11.319471 10.298613 9.648950 9.599271 11.184389 2.531459 2.530840 0.000000 9.447177 9.271566 7.848754 6.722219 5.318270 4.281815 2.842411 10.319625 9.804813 2.197766 1.106520 7.976241 7.743402 6.828706 7.055816 5.508998 5.197518 4.469622 4.810232 3.167429 2.612688 11.322843 10.427020 10.181211 10.862604 9.856758 9.317645 8.957063 10.453833 3.108255 2.548327 1.787417 0.000000 9.702443 9.278570 7.836837 6.727107 5.313760 4.285721 2.843144 10.316148 9.594903 2.197998 1.106546 7.749351 7.921127 7.073157 6.843543 5.201235 5.482272 4.819120 4.476970 2.618461 3.160726 11.333400 10.258504 10.322484 10.680552 9.464097 9.107317 9.251645 10.718170 2.548137 3.108409 1.787421 1.785422 0.000000 C10H23N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,8,9,10,7,6,5,4,3,2,1/E:(2,3)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s1;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3948316 0.2612796 0.2590799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30681 LenC2= 5670 LenP2D= 18590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -448.603515727068 -448.717605404656 -0.114089677589 -448.972968574600 -0.255363169944 -448.973453703096 -0.000485128496 -448.976360414476 -0.002906711380 -448.976366915567 -0.000006501090 -448.976369497434 -0.000002581867 -448.976300437872 0.000069059562 -448.976300624711 -0.000000186839 -448.976300621489 0.000000003223 -448.976300639328 -0.000000017840 -448.976300639452 -0.000000000124 -448.976300639472 -0.000000000020 -448.976300639476 -0.000000000004 -448.976300639 14 4.463884832966e+02 -2.292746009427e+03 7.714705250356e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017015. IVT= 93766 IEndB= 93766 NGot= 939524096 MDV= 864441950 LenX= 864441950 LenY= 864417173 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= 12246 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76933051. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.00D-15 1.00D-09 XBig12= 9.74D+01 2.49D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.00D-15 1.00D-09 XBig12= 4.51D+00 3.52D-01. 102 vectors produced by pass 2 Test12= 5.00D-15 1.00D-09 XBig12= 6.95D-03 6.92D-03. 100 vectors produced by pass 3 Test12= 5.00D-15 1.00D-09 XBig12= 7.87D-07 7.31D-05. 34 vectors produced by pass 4 Test12= 5.00D-15 1.00D-09 XBig12= 2.16D-11 5.21D-07. 3 vectors produced by pass 5 Test12= 5.00D-15 1.00D-09 XBig12= 9.70D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 443 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.205 -0.895 104.082 0.235 -0.874 102.226 179.234 -0.944 168.690 -0.835 -3.023 175.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1244.100S Tue May 9 01:46:32 2017 -13.96098 -9.92949 -9.88423 -9.88275 -9.88203 -9.88178 -9.88141 -9.87836 -9.87610 -9.87495 -9.87402 -0.79849 -0.72237 -0.69836 -0.67530 -0.64406 -0.60957 -0.59532 -0.54576 -0.50992 -0.50710 -0.48067 -0.43209 -0.42181 -0.40767 -0.38996 -0.38020 -0.37394 -0.36334 -0.35034 -0.34613 -0.33506 -0.32589 -0.31906 -0.31062 -0.30824 -0.29448 -0.28655 -0.28467 -0.27697 -0.27223 -0.26844 -0.26735 -0.25073 -0.16822 0.06282 0.08789 0.09335 0.10412 0.10462 0.11224 0.12197 0.13207 0.13623 0.13855 0.14017 0.14811 0.14943 0.16002 0.16454 0.16605 0.17539 0.18238 0.18502 0.19130 0.19499 0.19617 0.19888 0.20814 0.21316 0.21621 0.21941 0.23434 0.23884 0.24413 0.24712 0.26213 0.26878 0.27341 0.28353 0.29999 0.30344 0.31127 0.31347 0.32113 0.32886 0.33558 0.34816 0.35698 0.37080 0.38365 0.39138 0.40371 0.41657 0.42438 0.43810 0.45049 0.46459 0.47540 0.49289 0.50828 0.51902 0.52429 0.53237 0.55874 0.56717 0.60031 0.61990 0.66956 0.73905 0.76609 0.84313 0.85026 0.86756 0.90942 0.94814 0.95989 0.96676 0.98471 0.98560 0.98978 1.00237 1.02656 1.03984 1.05218 1.06249 1.08606 1.09097 1.10757 1.12092 1.13390 1.14368 1.14757 1.18133 1.18976 1.19382 1.20594 1.23120 1.26195 1.28320 1.31588 1.33617 1.41973 1.44508 1.54645 22.48630 22.54877 22.58588 22.62172 22.64767 22.65499 22.66635 22.67976 22.69642 22.70610 31.50447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.591354 0.285632 -0.379199 -0.407746 -0.379791 -0.375633 -0.353221 -0.731896 -0.739955 -0.356951 -0.696643 0.179725 0.209918 0.188014 0.203035 0.190061 0.196354 0.189505 0.188163 0.187395 0.188950 0.200166 0.206007 0.236182 0.205608 0.207483 0.217038 0.253293 0.256258 0.194470 0.194799 0.214754 0.210012 0.209571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.081803 0.285632 0.010444 -0.016698 0.006624 0.002034 0.023123 -0.089541 -0.109826 0.032318 -0.062307 0.00000 -9.46494862e-02 -3.75092506e-01 -2.72805987e-01 1.46205359e+02 -8.95236411e-01 1.04081774e+02 2.35091267e-01 -8.74442928e-01 1.02225637e+02 -21.5026 -9.5864 -0.0006 -0.0003 0.0007 3.7111 30.0264 42.7140 55.3296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7903 40.9575 55.2641 83.7487 87.7349 136.6790 139.2711 147.2467 208.2338 211.5441 225.4301 243.9061 260.9616 269.5212 336.3893 347.3399 396.6592 410.8049 428.9789 479.9204 519.0936 654.2225 720.7660 728.2341 747.5093 759.7723 818.8350 887.6765 895.0802 910.5112 915.5446 947.7511 978.2824 990.4579 1004.6058 1027.1724 1037.7205 1056.4402 1078.5360 1080.7239 1099.7924 1115.5178 1183.5252 1197.4139 1212.0187 1237.7349 1248.2443 1270.2153 1281.9664 1285.1453 1290.5228 1295.9386 1308.1839 1319.1519 1347.0432 1353.3836 1357.9050 1369.5903 1387.1077 1388.2114 1443.2247 1459.2645 1460.2103 1462.3295 1463.6733 1467.6646 1474.5897 1475.8251 1476.7677 1482.1223 1484.3833 1488.6307 1634.3362 2949.4264 2950.8032 2954.5976 2959.4183 2964.2382 2967.0619 2968.9187 2971.2057 2973.3523 2983.9707 2993.1051 3004.7368 3019.2421 3033.1329 3044.4971 3057.9930 3066.1690 3067.5393 3067.7637 3070.3325 3090.3847 3422.6076 3547.6703 2.8721 1.8717 3.2868 2.0143 2.0506 1.9514 2.0028 3.1554 1.6291 1.6529 1.1308 1.0748 2.6217 1.0838 2.1709 2.5004 2.7868 2.4793 2.3807 2.5616 2.6435 1.5100 1.0655 1.1134 2.0921 1.4421 1.2553 1.8838 1.4742 1.8438 1.4894 1.7659 1.4052 1.2473 3.5287 2.2809 1.4554 2.7354 2.2443 2.3289 1.3808 2.3747 2.0754 1.7686 1.6294 1.7169 1.4697 1.5305 1.1173 1.1436 1.5951 1.1017 1.1625 1.5044 1.5440 1.7056 1.6602 1.2203 1.2172 1.2160 1.0772 1.0520 1.0698 1.0698 1.0577 1.0779 1.0757 1.0430 1.0601 1.0815 1.0652 1.0909 1.0963 1.0588 1.0587 1.0588 1.0574 1.0397 1.0562 1.0572 1.0366 1.0394 1.0965 1.0982 1.1009 1.1031 1.1040 1.1041 1.0990 1.0975 1.1006 1.0989 1.0993 1.0999 1.0445 1.0960 0.0015 0.0018 0.0059 0.0083 0.0093 0.0215 0.0229 0.0403 0.0416 0.0436 0.0339 0.0377 0.1052 0.0464 0.1447 0.1777 0.2583 0.2465 0.2581 0.3476 0.4197 0.3808 0.3261 0.3479 0.6888 0.4905 0.4959 0.8746 0.6959 0.9006 0.7356 0.9345 0.7924 0.7209 2.0982 1.4179 0.9234 1.7987 1.5382 1.6026 0.9840 1.7410 1.7128 1.4941 1.4103 1.5497 1.3492 1.4549 1.0819 1.1129 1.5652 1.0902 1.1721 1.5424 1.6507 1.8406 1.8037 1.3486 1.3798 1.3807 1.3219 1.3198 1.3440 1.3479 1.3351 1.3680 1.3781 1.3385 1.3621 1.3997 1.3828 1.4244 1.7253 5.4266 5.4312 5.4457 5.4562 5.3824 5.4784 5.4905 5.3915 5.4138 5.7523 5.7968 5.8563 5.9246 5.9843 6.0295 6.0554 6.0791 6.1016 6.0936 6.1055 6.1891 7.2090 8.1270 0.0763 0.2963 0.0812 0.0104 1.5783 1.7877 0.0018 0.0546 0.5661 2.4109 0.0032 49.7145 0.2262 19.6066 7.7867 2.1557 2.1685 0.8058 10.4813 3.6875 1.4046 175.5757 17.7630 0.3703 0.5117 9.7324 0.6461 4.5281 1.2281 2.2444 0.6585 0.8872 0.5189 0.9345 0.1325 5.9093 1.1018 1.8262 1.0738 1.3270 1.2397 12.0068 11.1513 14.7825 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