Gaussian 09 GINC-KIMIK2029 CBGUSER 000177921 EM64L-G09RevD.01 14-Sep-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 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,7,5,8,4,3,6,2,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s4;s6;s5;s8;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13362.inp" -scrdir="/scratch/" chk=000177921.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 000177921 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 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 2 6 16 3 4 11 5 12 13 7 14 15 9 17 18 8 19 20 21 22 23 10 24 25 26 27 28 29 30 31 1.4642 1.454 1.0197 1.5421 1.5387 1.0987 1.5325 1.0974 1.0992 1.5243 1.0946 1.0965 1.5218 1.0944 1.0958 1.5266 1.0932 1.0969 1.0953 1.0939 1.0936 1.5208 1.0968 1.0969 1.0947 1.0945 1.0947 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 4 2 2 2 5 5 12 2 2 2 7 7 14 3 3 3 9 9 17 1 1 1 8 8 19 4 4 4 21 21 22 6 6 6 10 10 24 5 5 5 26 26 27 8 8 8 29 29 30 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 6 16 16 3 4 11 4 11 11 5 12 13 12 13 13 7 14 15 14 15 15 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.6867 109.717 109.7422 109.9393 111.1505 108.6046 112.3268 106.8904 107.7467 115.1638 110.3591 108.1777 109.3422 107.7847 105.5352 113.4302 112.2207 109.3709 109.7471 108.1286 103.3894 111.2361 110.6597 109.854 108.0055 109.4359 107.5564 110.3101 112.2259 110.586 105.8533 109.4584 108.2625 109.5489 111.9722 111.9168 107.4318 107.0855 108.6697 111.353 110.1208 110.1209 108.8533 109.1156 107.1724 111.0122 110.235 111.0176 108.0842 108.3349 108.0501 111.0584 111.027 110.2292 108.3273 108.0357 108.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 16 16 16 2 2 2 16 16 16 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 6 6 6 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 4 11 3 4 11 8 19 20 8 19 20 5 12 13 5 12 13 5 12 13 7 14 15 7 14 15 7 14 15 9 17 18 9 17 18 9 17 18 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 31 -175.4452 59.5495 -58.8151 -54.1878 -179.193 62.4424 -179.9973 -62.2289 58.7745 58.7602 176.5286 -62.468 176.845 -58.7767 56.2177 -58.828 65.5504 -179.4553 59.1457 -176.476 -61.4816 61.8156 -63.2706 -177.399 -61.8383 173.0756 58.9472 -179.3038 55.6101 -58.5183 -177.7022 62.2351 -56.3785 57.3881 -62.6745 178.7118 -56.8604 -176.9231 64.4633 -178.0872 -59.0056 63.2979 -51.6828 67.3988 -170.2977 60.4292 179.5108 -58.1857 -60.1862 -179.9213 60.3828 61.436 -58.299 -177.9949 178.246 58.511 -61.1849 -179.1242 -58.2775 59.698 59.2489 -179.9044 -61.9288 -57.2271 63.6196 -178.4049 -60.4799 60.117 179.8197 177.9333 -61.4698 58.2329 61.2833 -178.1198 -58.4171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 5253 NPrTT= 25473 LenC2= 4965 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.59D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00251 0.00330 0.00416 0.00467 0.00489 0.00497 0.00551 0.00770 0.02323 0.03314 0.03521 0.03579 0.03610 0.04230 0.04410 0.04713 0.04792 0.04845 0.04886 0.04938 0.05519 0.05535 0.05567 0.05577 0.05598 0.05620 0.05640 0.06082 0.08269 0.08353 0.08572 0.08679 0.09124 0.12004 0.12189 0.12232 0.12417 0.12457 0.12759 0.15655 0.15915 0.15998 0.16000 0.16000 0.16010 0.16032 0.16052 0.16171 0.17931 0.19116 0.21402 0.21844 0.21994 0.22718 0.23253 0.26096 0.28698 0.29212 0.29377 0.29823 0.30111 0.30250 0.32258 0.33794 0.33853 0.33865 0.33971 0.34036 0.34087 0.34118 0.34144 0.34210 0.34264 0.34273 0.34277 0.34282 0.34295 0.34311 0.34330 0.34365 0.34420 0.34486 0.35520 0.38164 0.41371 0.44383 RFO step: Lambda=-7.08166846D-08. 1 2 3 0.00210866 0.00000302 0.00000000 0.00000201 0.00000006 0.00000006 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 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 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 2.81102 2.79474 1.94749 2.92829 2.93907 2.12378 2.91982 2.09321 2.10217 2.91646 2.09371 2.09278 2.91810 2.09328 2.09663 2.91426 2.09318 2.12002 2.08950 2.08667 2.08995 2.91687 2.09880 2.09158 2.09089 2.08931 2.09110 2.09068 2.09074 2.08834 2.03288 1.93038 1.92861 1.89096 1.93239 1.93050 1.97763 1.87171 1.85985 1.99940 1.90480 1.88884 1.91834 1.89200 1.85471 1.99434 1.89296 1.89443 1.90548 1.92610 1.84429 1.96274 1.91475 1.90883 1.90619 1.91129 1.85704 1.93647 1.90224 1.96154 1.89692 1.90596 1.85810 1.93731 1.91771 1.95127 1.89774 1.87641 1.88155 1.96529 1.90657 1.89358 1.90999 1.92538 1.85995 1.93673 1.94583 1.93794 1.88157 1.87740 1.88159 1.93734 1.94087 1.94158 1.87942 1.88016 1.88176 -2.87155 1.23296 -0.82467 -0.65071 -2.82938 1.39617 3.04046 -1.15459 0.90083 0.81875 2.90689 -1.32088 3.09247 -1.03165 0.97965 -1.03912 1.11995 3.13125 1.00822 -3.11590 -1.10460 1.07136 -1.05843 -3.05421 -1.05727 3.09612 1.10034 -3.11153 1.04187 -0.95392 -3.02278 1.13530 -0.89536 1.10859 -1.01651 -3.04717 -0.91171 -3.03681 1.21572 -2.99973 -0.90006 1.18834 -0.87681 1.22286 -2.97193 1.14298 -3.04053 -0.95214 -1.02680 -3.12442 1.06029 1.10316 -0.99445 -3.09292 3.13035 1.03274 -1.06573 3.13938 -1.01792 1.00312 1.04807 -3.10924 -1.08820 -0.97228 1.15360 -3.10855 -1.04287 1.04912 -3.13627 3.11638 -1.07482 1.02298 1.07539 -3.11581 -1.01800 -0.00005 -0.00007 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00008 0.00003 0.00002 0.00001 0.00004 0.00005 0.00005 0.00001 0.00006 0.00000 0.00001 0.00004 0.00002 0.00002 0.00007 0.00001 -0.00002 0.00010 -0.00002 0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 0.00004 0.00005 0.00003 0.00009 0.00004 0.00000 -0.00002 0.00007 -0.00006 -0.00004 0.00008 -0.00001 0.00004 -0.00006 -0.00007 0.00002 -0.00001 0.00005 -0.00006 0.00002 -0.00003 0.00003 -0.00008 0.00003 0.00003 -0.00002 0.00000 0.00005 0.00003 -0.00008 0.00007 0.00002 -0.00006 0.00002 0.00007 -0.00008 0.00001 -0.00003 -0.00003 0.00006 -0.00010 0.00010 -0.00002 -0.00008 0.00004 0.00007 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00000 0.00005 -0.00006 0.00000 0.00025 0.00014 0.00020 0.00079 0.00079 0.00080 0.00061 0.00061 0.00063 -0.00018 -0.00021 -0.00017 -0.00010 -0.00013 -0.00010 -0.00014 -0.00017 -0.00014 0.00119 0.00113 0.00110 0.00109 0.00103 0.00100 0.00114 0.00108 0.00105 -0.00073 -0.00067 -0.00077 -0.00073 -0.00067 -0.00077 -0.00068 -0.00062 -0.00072 0.00046 0.00042 0.00045 0.00053 0.00049 0.00052 0.00057 0.00053 0.00056 -0.00009 -0.00010 -0.00009 -0.00013 -0.00013 -0.00012 -0.00007 -0.00007 -0.00007 -0.00031 -0.00041 -0.00029 -0.00025 -0.00035 -0.00022 -0.00025 -0.00035 -0.00023 0.00003 0.00003 0.00005 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00001 -0.00016 -0.00018 -0.00006 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00007 0.00001 -0.00006 -0.00003 0.00000 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00007 0.00002 -0.00003 0.00004 -0.00006 -0.00007 -0.00004 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00010 0.00001 0.00013 -0.00002 -0.00016 0.00005 -0.00004 0.00005 0.00014 0.00004 0.00008 -0.00007 -0.00001 -0.00011 0.00006 -0.00004 -0.00006 0.00007 -0.00008 0.00011 0.00001 -0.00008 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00007 0.00003 -0.00002 0.00004 -0.00004 -0.00008 0.00002 -0.00007 0.00002 -0.00005 0.00000 0.00008 -0.00006 -0.00007 0.00002 -0.00005 0.00006 0.00010 -0.00007 0.00002 -0.00004 0.00004 0.00004 0.00002 -0.00003 -0.00014 0.00003 0.00007 0.00004 0.00003 0.00155 0.00172 0.00162 0.00166 0.00183 0.00173 0.00169 0.00179 0.00170 0.00164 0.00175 0.00166 -0.00149 -0.00140 -0.00132 -0.00173 -0.00165 -0.00156 -0.00156 -0.00147 -0.00139 -0.00047 -0.00029 -0.00030 -0.00029 -0.00011 -0.00013 -0.00041 -0.00024 -0.00025 -0.00070 -0.00071 -0.00077 -0.00084 -0.00085 -0.00091 -0.00085 -0.00086 -0.00092 0.00156 0.00146 0.00153 0.00139 0.00129 0.00136 0.00141 0.00132 0.00138 -0.00031 -0.00033 -0.00034 -0.00027 -0.00029 -0.00030 -0.00026 -0.00028 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-0.00166 -0.00161 -0.00149 -0.00183 -0.00178 -0.00166 -0.00170 -0.00164 -0.00153 0.00072 0.00084 0.00080 0.00079 0.00092 0.00087 0.00072 0.00085 0.00080 -0.00144 -0.00139 -0.00154 -0.00157 -0.00152 -0.00167 -0.00153 -0.00148 -0.00163 0.00202 0.00188 0.00198 0.00192 0.00179 0.00188 0.00198 0.00185 0.00195 -0.00041 -0.00043 -0.00043 -0.00039 -0.00041 -0.00042 -0.00034 -0.00036 -0.00036 -0.00003 -0.00028 -0.00006 -0.00007 -0.00032 -0.00010 0.00002 -0.00022 -0.00001 -0.00020 -0.00022 -0.00024 -0.00004 -0.00006 -0.00009 -0.00023 -0.00025 -0.00027 2.81084 2.79452 1.94743 2.92833 2.93895 2.12380 2.91983 2.09322 2.10215 2.91652 2.09371 2.09277 2.91817 2.09324 2.09659 2.91427 2.09317 2.12000 2.08950 2.08670 2.08990 2.91701 2.09872 2.09153 2.09086 2.08931 2.09109 2.09066 2.09070 2.08836 2.03283 1.93043 1.92883 1.89098 1.93223 1.93053 1.97767 1.87171 1.85995 1.99953 1.90487 1.88881 1.91827 1.89182 1.85479 1.99429 1.89294 1.89444 1.90542 1.92619 1.84434 1.96258 1.91485 1.90887 1.90618 1.91127 1.85710 1.93656 1.90220 1.96159 1.89698 1.90586 1.85805 1.93740 1.91757 1.95130 1.89766 1.87637 1.88169 1.96513 1.90660 1.89359 1.90986 1.92548 1.86012 1.93664 1.94587 1.93787 1.88161 1.87746 1.88161 1.93725 1.94074 1.94162 1.87951 1.88022 1.88179 -2.86995 1.23462 -0.82305 -0.64880 -2.82742 1.39810 3.04294 -1.15201 0.90334 0.82100 2.90924 -1.31859 3.09081 -1.03325 0.97816 -1.04095 1.11818 3.12959 1.00652 -3.11754 -1.10613 1.07208 -1.05758 -3.05341 -1.05648 3.09704 1.10121 -3.11080 1.04271 -0.95311 -3.02422 1.13391 -0.89690 1.10702 -1.01803 -3.04885 -0.91324 -3.03829 1.21409 -2.99771 -0.89817 1.19032 -0.87489 1.22464 -2.97005 1.14496 -3.03868 -0.95019 -1.02721 -3.12485 1.05987 1.10277 -0.99487 -3.09334 3.13002 1.03238 -1.06609 3.13935 -1.01820 1.00305 1.04800 -3.10955 -1.08830 -0.97226 1.15337 -3.10856 -1.04307 1.04889 -3.13651 3.11633 -1.07489 1.02289 1.07516 -3.11606 -1.01828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.007872 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.682597e-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 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 2 6 16 3 4 11 5 12 13 7 14 15 9 17 18 8 19 20 21 22 23 10 24 25 26 27 28 29 30 31 1.4875 1.4789 1.0306 1.5496 1.5553 1.1239 1.5451 1.1077 1.1124 1.5433 1.1079 1.1075 1.5442 1.1077 1.1095 1.5422 1.1077 1.1219 1.1057 1.1042 1.106 1.5435 1.1106 1.1068 1.1064 1.1056 1.1066 1.1063 1.1064 1.1051 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 6 1 1 1 3 3 4 2 2 2 5 5 12 2 2 2 7 7 14 3 3 3 9 9 17 1 1 1 8 8 19 4 4 4 21 21 22 6 6 6 10 10 24 5 5 5 26 26 27 8 8 8 29 29 30 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 6 16 16 3 4 11 4 11 11 5 12 13 12 13 13 7 14 15 14 15 15 9 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.4753 110.6028 110.501 108.3439 110.7179 110.6094 113.3101 107.2413 106.5618 114.5574 109.1369 108.2226 109.9129 108.4038 106.2669 114.2671 108.4585 108.543 109.1762 110.3576 105.6703 112.4568 109.7072 109.3679 109.2165 109.5087 106.4006 110.9513 108.9905 112.3882 108.6856 109.2035 106.4615 110.9994 109.877 111.7995 108.7323 107.5101 107.805 112.6028 109.2382 108.4942 109.4344 110.3159 106.5673 110.9664 111.488 111.0356 107.8058 107.5671 107.8074 111.0012 111.2037 111.2443 107.6826 107.7252 107.8172 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 16 16 16 2 2 2 16 16 16 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 6 6 6 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 2 2 2 2 2 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 4 11 3 4 11 8 19 20 8 19 20 5 12 13 5 12 13 5 12 13 7 14 15 7 14 15 7 14 15 9 17 18 9 17 18 9 17 18 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 -164.5278 70.6437 -47.2499 -37.2831 -162.1117 79.9947 174.2056 -66.1529 51.6139 46.9107 166.5523 -75.6809 177.1854 -59.109 56.1298 -59.537 64.1686 179.4075 57.7667 -178.5277 -63.2889 61.3846 -60.6434 -174.9933 -60.5771 177.3948 63.045 -178.2774 59.6945 -54.6553 -173.1927 65.0478 -51.3003 63.5175 -58.242 -174.5901 -52.2369 -173.9965 69.6555 -171.8718 -51.5695 68.0867 -50.2377 70.0646 -170.2792 65.488 -174.2097 -54.5535 -58.8316 -179.0161 60.7504 63.2065 -56.9779 -177.2114 179.356 59.1715 -61.062 179.8734 -58.3226 57.4743 60.0497 -178.1463 -62.3494 -55.7077 66.0963 -178.1068 -59.752 60.1099 -179.6948 178.5552 -61.5829 58.6124 61.6154 -178.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,6,2,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s4;s6;s5;s8;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464183 0.000000 2.462113 1.542120 0.000000 2.477364 1.538724 2.559039 0.000000 3.857935 2.595476 1.532505 3.102421 0.000000 1.453983 2.400416 3.761883 2.889166 4.990293 0.000000 3.026921 2.560518 3.092603 1.524258 3.729127 3.570312 0.000000 2.446503 3.755476 4.906119 4.289335 6.282675 1.526581 4.644533 0.000000 4.978954 3.927016 2.520724 4.513885 1.521830 6.260460 4.849968 7.416641 0.000000 3.796106 4.917061 6.230075 5.205414 7.503755 2.516768 5.633024 1.520841 8.741349 0.000000 2.092231 1.098699 2.137714 2.146027 2.801514 2.624662 3.482346 4.038759 4.184653 5.021785 0.000000 2.712347 2.181697 1.097354 2.857358 2.160265 4.089238 2.808742 5.049222 2.736747 6.448020 3.058480 0.000000 2.659264 2.154967 1.099164 3.491139 2.141436 3.993055 4.081894 4.954216 2.708893 6.327447 2.450742 1.748841 0.000000 2.793206 2.199927 3.517891 1.094583 4.071661 2.616729 2.156129 4.009728 5.535695 4.633971 2.481311 3.879441 4.331294 0.000000 3.415421 2.165427 2.788175 1.096454 2.740364 3.864732 2.136730 5.322657 4.170947 6.180067 2.457622 3.212332 3.778610 1.719349 0.000000 1.019651 2.047166 2.615810 3.364678 4.054177 2.038463 3.947380 2.639409 4.990702 4.046694 2.396004 2.940092 2.370915 3.725216 4.187934 0.000000 4.222277 2.879637 2.174774 2.801287 1.094367 5.223464 3.258656 6.580916 2.131481 7.721798 3.205220 2.520928 3.060470 3.770410 2.184387 4.645482 0.000000 4.150328 2.823651 2.165673 3.417493 1.095836 5.102485 4.388215 6.462844 2.150970 7.571835 2.584978 3.068015 2.499425 4.198118 2.936112 4.270324 1.766914 0.000000 2.124067 2.701036 4.144961 2.555928 5.228465 1.093209 3.087578 2.106500 6.579484 2.692304 3.035479 4.376085 4.620379 1.998648 3.541780 2.962541 5.233161 5.395361 0.000000 2.106814 2.650899 4.052239 3.253473 5.105174 1.096854 4.278509 2.156183 6.430709 2.733413 2.396722 4.625191 4.174373 2.854795 4.032784 2.415484 5.410383 4.979356 1.774744 0.000000 4.000898 3.497809 4.087612 2.154151 4.487640 4.290464 1.095313 5.334837 5.603980 6.119641 4.287533 3.827345 5.117585 2.432773 2.463964 4.965410 3.808534 5.090450 3.579745 4.950031 0.000000 2.729856 2.833100 3.473532 2.183537 4.441466 3.170569 1.093938 3.944652 5.490801 4.963674 3.824607 3.053180 4.290595 2.567642 3.066515 3.643709 4.157456 5.114593 2.704497 4.082146 1.764739 0.000000 3.465414 2.865086 2.808674 2.182568 3.276185 4.331489 1.093565 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0.000000 5.981108 4.796500 3.533200 5.244129 2.204019 7.254112 5.657286 8.415434 1.105616 9.755479 4.905957 3.848925 3.769033 6.246321 4.720871 5.936250 2.516584 2.535815 7.612465 7.314564 6.381952 6.314223 4.938785 8.304333 8.584446 1.787392 0.000000 5.134815 4.252012 2.841391 5.189875 2.199027 6.435396 5.690768 7.396516 1.106562 8.778060 4.353119 3.241676 2.552835 6.152983 4.992082 4.814853 3.104266 2.541664 7.022174 6.479981 6.625761 6.077324 5.097746 7.090716 7.613052 1.785437 1.787501 0.000000 4.197633 5.286220 6.621382 5.462698 7.887619 2.833210 5.863552 2.197846 9.173563 1.106341 5.417750 6.800519 6.749442 4.740529 6.412168 4.640380 8.075845 7.914993 2.613138 3.131238 6.189156 5.209000 6.825319 3.108167 2.554863 9.373829 10.067302 9.256777 0.000000 4.204148 5.247970 6.491104 5.836732 7.724169 2.839124 6.567238 2.200428 8.929466 1.106371 5.095084 6.882945 6.366631 5.221768 6.689272 4.366660 8.126381 7.583296 3.180338 2.591325 7.091796 6.020246 7.428614 2.546315 3.114696 9.273131 9.818749 8.820768 1.786513 0.000000 4.683307 6.005922 7.104269 6.549106 8.505858 3.529226 6.903649 2.199982 9.609844 1.105104 6.153090 7.236954 6.973348 6.031950 7.546520 4.745864 8.877840 8.575105 3.808745 3.800666 7.413984 6.115646 7.722623 2.527145 2.536992 9.763377 10.588866 9.513545 1.785975 1.787044 0.000000 2.2970473 0.4836102 0.4302906 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= 140 140 140 140 140 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5253 NPrTT= 25473 LenC2= 4943 LenP2D= 16617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.97D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.366726736254 -409.469933105331 -0.103206369077 -409.703428735715 -0.233495630384 -409.703428219581 0.000000516134 -409.705871222187 -0.002443002606 -409.705928742898 -0.000057520711 -409.705931795736 -0.000003052838 -409.706088063457 -0.000156267721 -409.706088229867 -0.000000166410 -409.706088230042 -0.000000000175 -409.706088248502 -0.000000018460 -409.706088248820 -0.000000000318 -409.706088248849 -0.000000000029 -409.706088248835 0.000000000014 -409.706088249 14 4.080310977942e+02 -2.092707664205e+03 7.038000519965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089621. IVT= 80808 IEndB= 80808 NGot= 939524096 MDV= 887896508 LenX= 887896508 LenY= 887875903 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57834073e-02 2.43588372e-01 -3.87699835e-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 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 1 1 1 1 -0.003567503 -0.012573938 0.006602020 -0.014839254 -0.003345462 0.002812121 0.002272384 -0.001384624 -0.002065923 -0.007107291 -0.001841195 -0.000547528 0.003509822 0.000651551 0.003295451 0.017389868 0.006326223 0.014544598 0.003064932 -0.007844316 0.000837310 0.002511824 0.001133312 -0.001502014 -0.004873687 0.001159280 -0.001851062 0.005734190 0.001605218 0.000386871 -0.002504235 0.003861103 -0.016309306 0.001749235 -0.003416421 0.005419251 0.001160837 0.008461626 0.001096447 0.007412461 0.001176609 -0.002676069 -0.006933933 0.001763927 -0.004251435 -0.000119206 0.009222953 0.005295167 0.001041656 -0.008064176 -0.002356627 0.001014026 0.001471243 -0.008307824 -0.004760455 -0.006524079 -0.001135087 0.003694517 0.002485954 -0.015626554 -0.000196225 -0.007982522 -0.000422311 0.003787420 0.003907794 0.004266779 -0.005048382 0.002102054 0.004521384 -0.001548315 0.008144260 0.002693159 -0.003872269 -0.001958797 0.005313381 -0.000942505 -0.001898510 0.006934327 -0.007707507 -0.000370058 -0.001936348 -0.000366304 0.007365220 0.001684087 0.001379954 -0.007185498 -0.001783311 0.001482262 0.002431816 -0.007037546 0.007181683 0.001119451 0.002106592 0.017389868 0.005677748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -409.716260972178 -409.716271077965 -0.000010105787 -409.716271077271 0.000000000694 -409.716271093287 -0.000000016017 -409.716271094035 -0.000000000747 -409.716271094142 -0.000000000108 -409.716271094140 0.000000000002 -409.716271094 7 4.073650441713e+02 -2.071705341434e+03 6.937267731625e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089621. IVT= 80808 IEndB= 80808 NGot= 939524096 MDV= 887896508 LenX= 887896508 LenY= 887875903 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= 10153 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 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 -13.966273 -9.915404 -9.907524 -9.888179 -9.887442 -9.883305 -9.880638 -9.879800 -9.878557 -9.866113 -0.811998 -0.717410 -0.689709 -0.671943 -0.627765 -0.586116 -0.565332 -0.529242 -0.515490 -0.482069 -0.429183 -0.414851 -0.401268 -0.399588 -0.377951 -0.364641 -0.357514 -0.344388 -0.337930 -0.328079 -0.323104 -0.315742 -0.302643 -0.291398 -0.288989 -0.283531 -0.281040 -0.274445 -0.265451 -0.259338 -0.157886 0.073948 0.083816 0.092133 0.096555 0.109447 0.117641 0.119770 0.130925 0.138130 0.140551 0.147484 0.158072 0.159982 0.169929 0.176949 0.177937 0.180064 0.182483 0.188796 0.198956 0.203942 0.205649 0.212443 0.214744 0.220316 0.221575 0.230211 0.235518 0.251044 0.265035 0.274921 0.281966 0.287600 0.288757 0.306371 0.313196 0.318890 0.323342 0.341326 0.343759 0.352343 0.364911 0.376321 0.387264 0.400713 0.422561 0.431987 0.449239 0.463510 0.480976 0.490947 0.503382 0.529421 0.537062 0.573883 0.596908 0.629064 0.667210 0.773182 0.832654 0.851584 0.863822 0.891714 0.923424 0.937897 0.963453 0.974668 0.985492 0.999523 1.025560 1.047321 1.065518 1.074019 1.080473 1.087296 1.097635 1.103850 1.121731 1.133018 1.144050 1.165129 1.180564 1.189713 1.195896 1.224019 1.265370 1.290050 1.341264 1.397352 1.422659 1.584086 22.483364 22.538665 22.570311 22.614252 22.632349 22.653970 22.669110 22.679650 22.684910 31.548268 22.048642 15.960361 15.959171 15.958428 15.958845 15.957344 15.957863 15.958054 15.957664 15.957725 1.699824 1.354754 1.383780 1.408276 1.407039 1.472733 1.353942 1.332313 1.290411 1.348372 0.999189 0.900125 0.967948 1.170517 0.967712 1.047102 1.053650 1.105323 1.077463 1.109957 1.110284 1.275812 1.175910 1.169028 1.130745 1.147483 1.061093 1.291875 1.238884 1.324735 1.632145 1.164343 0.972097 1.017765 1.075297 1.096336 1.086678 1.018376 1.077126 1.110879 1.127633 0.917509 1.141626 1.157560 1.100279 0.951311 1.147553 1.058805 1.013216 1.092245 1.130912 1.256531 1.232211 1.158704 1.165318 1.349092 1.200609 1.598393 1.510117 1.492467 1.309846 1.238505 1.313530 1.393560 1.489841 1.554272 1.506230 1.341712 1.380468 1.334592 1.317994 1.551252 1.484054 1.443006 1.626176 2.477500 2.215546 2.576742 2.203349 2.473418 2.341209 2.409986 1.978284 2.138094 2.283728 1.707312 1.622107 2.066729 1.955781 2.354977 2.590940 2.516309 3.043856 2.873094 3.012429 3.071141 3.042767 3.072840 3.060888 2.887140 2.695432 2.507914 2.893721 2.691588 2.578486 2.598414 2.655708 2.553145 2.621317 2.679557 2.643052 2.593378 2.605926 2.691129 2.727697 2.572542 2.624376 2.810863 2.746636 2.775232 2.862522 3.620682 57.415654 57.414330 57.411256 57.397068 57.399744 57.382993 57.383832 57.367370 57.387841 80.071882 4.073650441713D+02 PT944.500S 2017-09-14T09:07:41.000+02:00 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 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 H H H H -0.284168 -0.005940 -0.434849 -0.442885 -0.386639 -0.348386 -0.717836 -0.400654 -0.700319 -0.687584 0.186675 0.224029 0.174919 0.217462 0.216251 0.229768 0.213409 0.201005 0.208131 0.178849 0.204769 0.245968 0.221212 0.185563 0.221624 0.213884 0.217565 0.209650 0.209155 0.208126 0.221244 0.00000 -9.88331 -9.88064 -9.87980 -9.87856 -9.86611 -0.81200 -0.71741 -0.68971 -0.67194 -0.62776 -0.58612 -0.56533 -0.52924 -0.51549 -0.48207 -0.42918 -0.41485 -0.40127 -0.39959 -0.37795 -0.36464 -0.35751 -0.34439 -0.33793 -0.32808 -0.32310 -0.31574 -0.30264 -0.29140 -0.28899 -0.28353 -0.28104 -0.27444 -0.26545 -0.25934 -0.15789 0.07395 0.08382 0.09213 0.09656 0.10945 0.11764 0.11977 0.13092 0.13813 0.14055 0.14748 0.15807 0.15998 0.16993 0.17695 0.17794 0.18006 0.18248 0.18880 0.19896 0.20394 0.20565 0.21244 0.21474 0.22032 0.22157 0.23021 0.23552 0.25104 0.26504 0.27492 0.28197 0.28760 0.28876 0.30637 0.31320 0.31889 0.32334 0.34133 0.34376 0.35234 0.36491 0.37632 0.38726 0.40071 0.42256 0.43199 0.44924 0.46351 0.48098 0.49095 0.50338 0.52942 0.53706 0.57388 0.59691 0.62906 0.66721 0.77318 0.83265 0.85158 0.86382 0.89171 0.92342 0.93790 0.96345 0.97467 0.98549 0.99952 1.02556 1.04732 1.06552 1.07402 1.08047 1.08730 1.09763 1.10385 1.12173 1.13302 1.14405 1.16513 1.18056 1.18971 1.19590 1.22402 1.26537 1.29005 1.34126 1.39735 1.42266 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0.40666 -0.06657 -0.30158 0.24857 0.01069 -0.71565 -0.25731 -0.00134 -0.66697 -0.11857 -0.77741 1.00466 0.34007 -0.56130 -0.41940 0.00564 -0.11406 0.05915 -0.02142 -0.15922 0.41856 -0.52079 -0.37989 0.40774 -0.73648 -0.04275 -0.14206 0.07212 0.65514 0.12813 0.65924 0.05753 0.10201 0.14315 -0.45310 -0.29431 -0.36908 -0.23591 0.19616 0.19995 -0.12370 -0.91895 0.12329 -0.55245 -0.21633 -0.34377 0.93748 0.23941 -0.41501 0.42944 0.75434 -0.31620 -0.14730 0.33769 -0.19587 0.03569 -0.40416 0.52632 -0.94682 1.64552 -0.41842 0.14942 -0.35562 -0.83705 -0.70323 -0.20984 -0.81716 0.34206 -0.15367 0.74292 0.07001 -0.45476 0.29900 0.03635 -0.14279 0.04651 -0.06601 -0.06390 -0.00651 -0.05703 0.04573 0.07991 -0.04649 0.00404 0.01404 -0.03369 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 H 1S 2S 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 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 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 H 1S|2S|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 1.15936 0.83097 0.82876 0.80434 0.89708 1.04954 1.09454 0.08410 0.24145 0.34675 1.17442 0.81412 0.73133 0.56423 0.81157 0.87965 0.87574 -0.01296 0.09219 0.05333 1.17430 0.81418 0.72247 0.64956 0.86018 0.90005 0.89600 0.07403 0.15991 0.18360 1.17431 0.81423 0.72548 0.62205 0.91835 0.85513 0.87970 0.18932 0.06702 0.15209 1.17430 0.81429 0.72414 0.60719 0.85465 0.90601 0.89231 0.05867 0.17970 0.15835 1.17435 0.81428 0.73236 0.61249 0.81133 0.93307 0.87946 0.02053 0.20956 0.14030 1.17424 0.81440 0.72390 0.68363 0.92319 0.89900 0.88275 0.24900 0.19937 0.16017 1.17430 0.81427 0.72430 0.61380 0.85256 0.90886 0.89263 0.06784 0.17425 0.16386 1.17426 0.81435 0.72439 0.68964 0.88999 0.90279 0.90614 0.17761 0.20728 0.21202 1.17426 0.81439 0.72484 0.68210 0.87748 0.91724 0.90583 0.15717 0.22401 0.20339 0.51503 0.31145 0.51280 0.26374 0.51347 0.31497 0.51640 0.28326 0.51547 0.27766 0.50772 0.25347 0.51541 0.27413 0.51401 0.29142 0.51726 0.28166 0.51241 0.31797 0.51138 0.28510 0.50695 0.24591 0.51273 0.27613 0.51384 0.30293 0.51228 0.26957 0.51080 0.27692 0.51133 0.27314 0.51099 0.28096 0.51049 0.27980 0.51071 0.28125 0.51120 0.27060 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 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 H H H H -0.336895 0.016393 -0.434280 -0.397678 -0.369608 -0.327722 -0.709632 -0.386665 -0.698478 -0.680705 0.173520 0.223459 0.171558 0.200344 0.206866 0.238815 0.210466 0.194570 0.201079 0.169613 0.203518 0.247140 0.211137 0.183224 0.218150 0.212278 0.215530 0.208051 0.209717 0.208033 0.218203 0.00000 2.67335461e-02 3.27756609e-01 -2.59533183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0679 0.8331 -0.6597 1.0648 -64.9887 -65.3613 -67.6938 0.5790 -0.0785 0.9702 1.0259 0.6533 -1.6792 0.5790 -0.0785 0.9702 4.7333 10.6197 1.0948 3.5830 0.4848 1.4452 -0.4513 3.6633 0.1728 1.4899 -3002.2301 -598.0542 -228.0897 -6.2252 40.8927 -25.1833 7.6644 12.4858 -2.0786 -600.3461 -533.9365 -142.3119 -0.4568 6.3266 -4.4929 0 -409.7162711 4.641E-9 1.576E-5 0.7627227,0.4857102,-1.2484329,0.4304855,-0.0583391,0.7213497 C01 [X(C9H21N1)] 0.0267335 0.3277566 -0.2595332 @ 0.000057728 0.000011014 0.000007469 0.000029404 -0.000012901 -0.000018635 -0.000007027 0.000032014 0.000032654 0.000007420 0.000001275 0.000003224 0.000011262 0.000006043 0.000003112 -0.000037724 0.000015898 0.000000386 -0.000005558 -0.000044109 -0.000012333 -0.000010644 -0.000001772 0.000033836 -0.000017555 -0.000005384 0.000015561 0.000020149 0.000002443 -0.000020562 -0.000001948 -0.000013498 0.000003776 0.000001623 -0.000014674 -0.000006657 -0.000001194 -0.000020675 0.000000294 -0.000001611 0.000010937 0.000001010 0.000004768 0.000014971 0.000010403 -0.000029980 -0.000010484 -0.000011510 -0.000000880 0.000005712 -0.000002932 -0.000008141 -0.000002610 0.000017462 -0.000026026 0.000005664 -0.000031280 0.000009271 0.000003428 0.000016005 0.000009076 0.000025966 -0.000012229 -0.000000073 0.000009393 -0.000004779 0.000011345 -0.000000929 -0.000012385 -0.000002923 -0.000018884 -0.000012926 -0.000002756 0.000002729 -0.000023797 0.000010269 -0.000011896 -0.000001687 0.000012862 -0.000001368 0.000012844 0.000007410 -0.000012979 0.000012354 -0.000009766 0.000014355 -0.000001868 -0.000018556 0.000005859 0.000011348 -0.000010226 0.000004464 -0.000008157 122.10300000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,6,2,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s4;s6;s5;s8;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000177921 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,7,5,8,4,3,6,2,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s4;s6;s5;s8;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20372.inp" -scrdir="/scratch/" chk=000177921-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 000177921 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000077 0.000023 0.055607 0.014618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 560.8972642842 142 324 142 41 41 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 31 31 31 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 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,6,2,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s4;s6;s5;s8;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487528 0.000000 2.462690 1.549583 0.000000 2.503710 1.555288 2.593736 0.000000 3.873926 2.603591 1.545104 3.140067 0.000000 1.478913 2.522188 3.822267 3.141055 5.094591 0.000000 3.068543 2.602649 3.145314 1.543324 3.779134 3.851477 0.000000 2.489277 3.862365 4.912356 4.543530 6.331893 1.542160 4.945663 0.000000 5.023323 3.967386 2.568010 4.604573 1.544194 6.355203 4.984087 7.434072 0.000000 3.869416 5.085156 6.296037 5.574634 7.630517 2.567202 6.060277 1.543538 8.818408 0.000000 2.157011 1.123854 2.167166 2.162973 2.809413 2.726258 3.531227 4.144979 4.198703 5.172189 0.000000 2.690729 2.180264 1.107680 2.867789 2.186352 4.148299 2.832282 5.051623 2.847283 6.515674 3.088137 0.000000 2.653904 2.171814 1.112421 3.534050 2.170281 3.961208 4.143690 4.845262 2.736205 6.248517 2.494865 1.776161 0.000000 2.742773 2.176612 3.530511 1.107947 4.126839 2.812945 2.175482 4.236524 5.632122 5.004742 2.465640 3.864886 4.335650 0.000000 3.445539 2.177356 2.850742 1.107452 2.807182 4.090289 2.190310 5.557024 4.290619 6.536035 2.432582 3.271634 3.844937 1.765452 0.000000 1.030569 2.086552 2.510315 3.388141 4.002357 2.077696 3.889414 2.612427 4.908650 4.081688 2.593833 2.729604 2.266580 3.735523 4.226386 0.000000 4.243279 2.898457 2.183731 2.845342 1.107714 5.400189 3.284214 6.711702 2.176595 7.965086 3.235823 2.509991 3.089212 3.864032 2.282718 4.588840 0.000000 4.145850 2.788521 2.180673 3.383130 1.109488 5.151431 4.379781 6.475614 2.181695 7.645900 2.533246 3.097776 2.562878 4.180562 2.895019 4.291582 1.775390 0.000000 2.116658 2.829291 4.271053 2.854236 5.410792 1.107664 3.451652 2.167880 6.781938 2.800011 3.106891 4.513231 4.655306 2.225187 3.819187 2.972658 5.497319 5.488267 0.000000 2.170172 2.781239 4.106998 3.521562 5.199876 1.121869 4.562411 2.185176 6.487530 2.779196 2.507673 4.684030 4.129077 3.103139 4.266681 2.579233 5.595032 5.017368 1.785992 0.000000 4.017430 3.553010 4.186801 2.197163 4.622093 4.551052 1.105718 5.625792 5.832510 6.563481 4.347850 3.895860 5.215415 2.466768 2.580523 4.907219 3.942953 5.151813 3.917951 5.234768 0.000000 2.681424 2.793127 3.399353 2.181740 4.388287 3.401348 1.104219 4.219896 5.506972 5.375671 3.818403 2.931736 4.215397 2.577420 3.100040 3.454059 4.101078 5.027149 3.046737 4.312703 1.796141 0.000000 3.573985 2.950076 2.914656 2.207418 3.333928 4.632412 1.105956 5.678881 4.297922 6.922790 3.920054 2.368699 3.948109 3.104968 2.523514 4.195020 2.751543 4.143366 4.408911 5.322212 1.783708 1.785857 0.000000 2.724827 4.101798 4.897427 5.090239 6.346775 2.177264 5.552208 1.110635 7.287767 2.181012 4.311212 5.076241 4.581234 4.950466 6.049817 2.409896 6.891002 6.475924 3.085624 2.550879 6.361030 4.848799 6.137430 0.000000 2.704957 4.140885 5.057161 4.650188 6.533188 2.164759 4.694072 1.106818 7.572400 2.189489 4.678475 4.952867 5.087030 4.436035 5.734926 2.864337 6.821091 6.849898 2.496909 3.092721 5.333634 3.791282 5.385025 1.777522 0.000000 5.191765 4.310079 2.825214 4.845092 2.198065 6.616749 4.880288 7.580303 1.106449 9.035686 4.788007 2.656628 3.061271 5.931918 4.660204 5.057253 2.549292 3.108214 7.011126 6.921889 5.722152 5.313472 4.029959 7.447223 7.560109 0.000000 5.981109 4.796500 3.533200 5.244129 2.204020 7.254112 5.657286 8.415435 1.105616 9.755478 4.905957 3.848925 3.769033 6.246321 4.720872 5.936250 2.516584 2.535816 7.612465 7.314564 6.381952 6.314224 4.938785 8.304333 8.584446 1.787392 0.000000 5.134815 4.252011 2.841391 5.189875 2.199027 6.435395 5.690767 7.396516 1.106562 8.778059 4.353119 3.241676 2.552834 6.152982 4.992082 4.814853 3.104265 2.541664 7.022174 6.479980 6.625761 6.077325 5.097745 7.090716 7.613051 1.785437 1.787502 0.000000 4.197633 5.286220 6.621382 5.462699 7.887618 2.833210 5.863551 2.197846 9.173564 1.106342 5.417751 6.800520 6.749443 4.740530 6.412168 4.640381 8.075845 7.914994 2.613138 3.131239 6.189155 5.209000 6.825318 3.108168 2.554863 9.373829 10.067302 9.256777 0.000000 4.204147 5.247969 6.491103 5.836732 7.724168 2.839124 6.567237 2.200427 8.929466 1.106371 5.095084 6.882945 6.366631 5.221768 6.689271 4.366660 8.126380 7.583296 3.180338 2.591325 7.091795 6.020246 7.428613 2.546315 3.114696 9.273131 9.818749 8.820767 1.786513 0.000000 4.683307 6.005923 7.104269 6.549106 8.505857 3.529226 6.903649 2.199982 9.609845 1.105104 6.153091 7.236955 6.973348 6.031951 7.546520 4.745865 8.877840 8.575105 3.808745 3.800666 7.413984 6.115646 7.722623 2.527145 2.536992 9.763377 10.588866 9.513545 1.785975 1.787044 0.000000 C9H21N 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 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,5,8,4,3,6,2,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s4;s6;s5;s8;s2;s3;s3;s4;s4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2970475 0.4836102 0.4302906 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= 5253 NPrTT= 25473 LenC2= 4943 LenP2D= 16617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.97D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.400092278343 -409.495086498852 -0.094994220509 -409.713687025417 -0.218600526565 -409.713427919960 0.000259105457 -409.715991013190 -0.002563093230 -409.716048288798 -0.000057275608 -409.716051369777 -0.000003080979 -409.716247265645 -0.000195895868 -409.716247413363 -0.000000147717 -409.716247415375 -0.000000002012 -409.716247431417 -0.000000016042 -409.716247431847 -0.000000000430 -409.716247431867 -0.000000000020 -409.716247431875 -0.000000000008 -409.716247432 14 4.073651222465e+02 -2.071705453037e+03 6.937268190745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089865. IVT= 81052 IEndB= 81052 NGot= 402653184 MDV= 351025352 LenX= 351025352 LenY= 351004747 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= 10153 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53017749. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.31D-15 1.04D-09 XBig12= 8.95D+01 1.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.31D-15 1.04D-09 XBig12= 3.87D+00 3.14D-01. 93 vectors produced by pass 2 Test12= 4.31D-15 1.04D-09 XBig12= 1.22D-02 1.14D-02. 93 vectors produced by pass 3 Test12= 4.31D-15 1.04D-09 XBig12= 1.47D-06 1.17D-04. 28 vectors produced by pass 4 Test12= 4.31D-15 1.04D-09 XBig12= 3.25D-11 4.79D-07. 3 vectors produced by pass 5 Test12= 4.31D-15 1.04D-09 XBig12= 8.98D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.821 0.630 99.562 0.140 1.034 91.339 164.159 -0.542 156.724 -0.637 2.303 154.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.600S 2017-09-14T09:15:54.000+02:00 -13.96627 -9.91540 -9.90752 -9.88818 -9.88744 -9.88331 -9.88064 -9.87980 -9.87856 -9.86611 -0.81200 -0.71741 -0.68971 -0.67194 -0.62776 -0.58612 -0.56533 -0.52924 -0.51549 -0.48207 -0.42918 -0.41485 -0.40127 -0.39959 -0.37795 -0.36464 -0.35751 -0.34439 -0.33793 -0.32808 -0.32310 -0.31574 -0.30264 -0.29140 -0.28899 -0.28353 -0.28104 -0.27444 -0.26545 -0.25934 -0.15788 0.07395 0.08381 0.09213 0.09656 0.10945 0.11764 0.11977 0.13092 0.13813 0.14055 0.14748 0.15807 0.15998 0.16993 0.17695 0.17794 0.18006 0.18248 0.18880 0.19896 0.20394 0.20565 0.21244 0.21474 0.22032 0.22157 0.23021 0.23552 0.25104 0.26503 0.27492 0.28197 0.28760 0.28876 0.30637 0.31320 0.31889 0.32334 0.34133 0.34376 0.35234 0.36491 0.37632 0.38726 0.40071 0.42256 0.43199 0.44924 0.46351 0.48098 0.49095 0.50338 0.52942 0.53706 0.57389 0.59691 0.62907 0.66721 0.77319 0.83266 0.85159 0.86382 0.89172 0.92343 0.93790 0.96346 0.97467 0.98549 0.99952 1.02556 1.04732 1.06552 1.07402 1.08047 1.08730 1.09763 1.10385 1.12173 1.13302 1.14405 1.16513 1.18056 1.18971 1.19589 1.22402 1.26537 1.29005 1.34127 1.39735 1.42266 1.58409 22.48337 22.53867 22.57031 22.61425 22.63235 22.65397 22.66911 22.67965 22.68491 31.54827 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 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 H H H H -0.336891 0.016428 -0.434299 -0.397640 -0.369616 -0.327761 -0.709619 -0.386640 -0.698471 -0.680706 0.173518 0.223455 0.171561 0.200330 0.206854 0.238814 0.210466 0.194573 0.201085 0.169619 0.203514 0.247127 0.211131 0.183221 0.218147 0.212277 0.215528 0.208050 0.209716 0.208030 0.218202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.098077 0.189946 -0.039284 0.009543 0.035423 0.042943 -0.047847 0.014728 -0.062617 -0.044758 0.00000 3.51905438e-02 -3.26738681e-01 2.59804400e-01 1.28820532e+02 6.30151697e-01 9.95615915e+01 1.40460636e-01 1.03449450e+00 9.13392291e+01 -3.1889 0.0006 0.0007 0.0009 8.9988 17.3808 41.9629 53.1683 68.8620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9012 52.9065 68.8300 84.0392 89.1351 113.4648 169.9293 187.4281 214.3487 229.4448 242.9062 268.1919 287.3242 321.1099 335.6993 456.0163 506.1207 574.6276 662.8093 740.6945 756.1318 776.8487 798.5482 883.5757 892.4400 895.6101 904.4394 976.1625 989.9542 1020.6017 1043.2207 1055.0625 1077.7892 1102.2625 1108.2666 1126.7538 1143.9432 1164.4021 1180.9347 1224.1831 1230.1788 1261.7145 1269.9573 1278.9897 1286.2362 1294.4094 1320.1174 1330.2654 1355.8304 1359.4552 1373.9989 1383.4042 1389.1269 1390.8655 1461.6770 1463.2870 1472.8093 1473.3579 1477.4568 1478.3915 1478.6928 1480.3977 1483.4135 1486.2327 1494.9157 1497.1661 2811.3990 2836.0158 2947.7896 2964.2179 2968.2161 2971.5672 2975.2980 2979.1612 2986.2205 2999.6686 3009.2634 3027.5206 3032.8479 3033.3760 3067.8731 3069.5482 3070.9789 3071.7904 3075.5231 3086.2553 3415.0434 2.1697 2.1814 2.3523 1.7358 3.0318 2.3770 1.4585 2.5764 1.2473 1.3252 1.2613 2.0787 3.3850 2.4034 2.5532 2.7855 2.5228 2.0720 1.4813 1.2260 1.0872 1.3920 1.7056 1.3981 1.3305 1.4917 1.8067 1.8375 2.0991 1.4122 2.3224 2.6492 2.1961 1.8807 2.0755 1.9998 1.9747 2.5134 2.2706 1.3783 1.3003 1.1546 1.2281 1.1171 1.1252 1.2585 1.5429 1.3858 1.4243 1.4465 1.5065 1.2581 1.2196 1.2177 1.2425 1.0617 1.0614 1.0603 1.0572 1.0453 1.0485 1.0630 1.0643 1.0735 1.0814 1.0768 1.0809 1.0716 1.0651 1.0648 1.0587 1.0378 1.0361 1.0382 1.0604 1.0822 1.0938 1.0986 1.0987 1.0995 1.1000 1.1000 1.0993 1.1006 1.0992 1.0998 1.0739 0.0022 0.0036 0.0066 0.0072 0.0142 0.0180 0.0248 0.0533 0.0338 0.0411 0.0438 0.0881 0.1646 0.1460 0.1695 0.3413 0.3808 0.4031 0.3834 0.3963 0.3662 0.4949 0.6408 0.6431 0.6243 0.7050 0.8708 1.0316 1.2120 0.8667 1.4892 1.7375 1.5030 1.3463 1.5020 1.4959 1.5225 2.0078 1.8657 1.2170 1.1593 1.0829 1.1670 1.0766 1.0968 1.2424 1.5842 1.4449 1.5426 1.5750 1.6756 1.4186 1.3866 1.3879 1.5640 1.3395 1.3565 1.3561 1.3597 1.3461 1.3508 1.3725 1.3798 1.3971 1.4239 1.4221 5.0336 5.0783 5.4532 5.5122 5.4954 5.3991 5.4040 5.4292 5.5714 5.7372 5.8358 5.9329 5.9545 5.9609 6.0997 6.1068 6.1084 6.1188 6.1258 6.1720 7.3788 0.3861 0.2450 0.1158 0.0614 0.1049 0.8025 0.8525 0.1926 1.8996 1.8246 1.0021 0.6250 0.8538 0.6078 0.5036 5.6106 8.5663 15.1322 67.3298 7.4933 5.5252 8.5254 1.3831 6.9397 0.7393 2.1035 0.6611 13.2702 0.9306 4.3608 4.7883 2.2995 7.0263 14.2472 5.7067 2.4964 14.7782 31.5128 0.4534 1.3370 6.2125 1.3960 1.1341 4.1018 0.3313 0.6027 4.2481 12.4100 12.9557 2.7596 6.6587 27.8274 6.2375 11.3749 25.2094 1.8366 3.2020 4.1369 4.2690 14.2753 14.5136 7.2717 2.5918 26.2603 9.6122 5.2024 80.3718 130.7346 32.3827 30.6199 45.6012 34.9588 36.0573 46.5664 17.3305 45.5251 6.5916 30.5129 2.2527 55.1718 77.1080 60.7257 50.1852 85.9382 50.7424 35.4944 3.4719 7 6 6 6 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