Gaussian 16 GINC-VOLTA01 EFRATP ? ES64L-G16RevA.03 16-Feb-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 (6D, 7F) GTBas3 72 72 C1[X(C10H16)] C1[X(C10H16)] RB3LYP GTBas3 Freq #p opt=calcall freq g4 test integral=ultrafine scf=tight 2.94307 1.50713 1.53612 1.33436 1.51687 1.50941 1.33619 1.50736 1.53115 1.1043 1.10027 1.09448 1.09847 1.09475 1.0866 1.0866 1.0922 1.09525 1.09616 1.08627 1.0845 1.09437 1.10011 1.09824 1.09564 59.91677 111.11808 155.70431 111.29606 115.70886 123.47284 59.47686 114.3842 106.53979 108.83474 110.53268 109.57738 109.22908 121.38102 121.36108 111.10472 111.36108 110.90925 120.71044 122.58144 110.47904 109.01147 109.192 109.99162 26.94746 74.84899 -176.58015 61.92957 -118.12836 108.65799 6.99803 125.6857 -92.33939 150.06751 66.48498 -176.26735 -90.59458 89.70441 168.6067 -71.19473 47.93935 -179.65811 0.38339 -150.41258 91.92496 -62.43997 55.1061 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /private/chem/g16E01/g16/l1.exe "/var/spool/scratch/efratp/g16/23G4/Gau-4459.inp" -scrdir="/var/spool/scratch/efratp/g16/23G4/" chk=/home/qnt/efratp/g16/23G4.chk mem=10GB nprocshared=16 #p opt=calcall freq g4 test integral=ultrafine scf=tight 1/10=4,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=35,7=104,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3 4//1 5/5=2,32=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=35,7=104,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 ? 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 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 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 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 -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 /private/chem/g16E01/g16/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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 4 6 10 11 3 5 9 4 12 13 14 15 16 17 7 8 18 19 20 21 22 10 23 24 25 26 1.5412 1.5169 1.5312 1.1043 1.5071 1.3344 1.5074 1.5361 1.1003 1.0945 1.0985 1.0947 1.0866 1.0866 1.5094 1.3362 1.0922 1.0952 1.0962 1.0863 1.0845 1.5358 1.0944 1.1001 1.0982 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 4 6 6 10 3 3 5 2 2 2 4 4 12 1 1 1 3 3 14 2 2 16 1 1 7 6 6 6 18 18 19 6 6 21 2 2 2 10 10 23 1 1 1 9 9 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 10 11 10 11 11 5 9 9 4 12 13 12 13 13 3 14 15 14 15 15 16 17 17 7 8 8 18 19 20 19 20 20 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 111.2961 109.7751 106.9027 114.3842 106.5398 107.5532 123.0757 113.8031 123.0839 111.1181 108.8347 110.5327 108.3957 110.5454 107.2958 111.7076 108.4352 110.5096 109.5774 109.2291 107.2743 121.381 121.3611 117.2573 115.7089 123.4728 120.8183 111.1047 111.3611 110.9093 107.8104 108.4211 107.071 120.7104 122.5814 116.7081 110.7053 110.479 109.0115 110.5612 108.6993 107.2911 111.5119 109.192 109.9916 108.7099 109.9893 107.3407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 4 4 4 6 6 6 11 11 11 5 5 5 9 9 9 3 3 9 9 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 1 1 7 7 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 3 14 15 3 14 15 3 14 15 7 8 7 8 7 8 9 25 26 9 25 26 9 25 26 4 12 13 4 12 13 16 17 16 17 10 23 24 10 23 24 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 21 22 21 22 1 25 26 1 25 26 1 25 26 -176.5801 62.5648 -54.7505 55.7561 -65.0989 177.5857 -60.617 178.5279 61.2126 61.9296 -118.1284 -172.944 6.998 -54.2564 125.6857 -56.6666 63.4844 -178.9695 177.409 -62.44 55.1061 59.296 179.4471 -63.0069 -124.6628 116.0503 -1.5428 53.1742 -66.1126 176.2943 -1.2336 179.0654 -178.8716 1.4274 -53.9499 -176.7664 65.5712 123.8869 1.0705 -116.592 -53.7027 66.485 -176.2674 65.8464 -173.9659 -56.7182 -176.8155 -56.6277 60.6199 168.6067 -71.1947 47.9393 -11.337 108.8615 -132.0044 -179.6581 0.3834 0.2811 -179.6774 55.5318 -64.9026 177.836 178.3005 57.8661 -59.3953 -64.1768 175.3888 58.1274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 532.8415899224 360 552 390 38 38 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 26 26 26 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. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 4.94D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00091 0.00300 0.00411 0.00444 0.00556 0.01249 0.01727 0.01842 0.02558 0.03017 0.03022 0.03637 0.03745 0.03843 0.03886 0.03986 0.04156 0.04270 0.04844 0.05080 0.05187 0.05693 0.05880 0.05991 0.06271 0.06606 0.07390 0.07606 0.07810 0.08122 0.08365 0.10577 0.10584 0.11009 0.11778 0.12076 0.12289 0.13176 0.14304 0.14387 0.17216 0.17643 0.17917 0.19191 0.20675 0.22775 0.24113 0.24548 0.25412 0.27188 0.29354 0.29562 0.31058 0.31830 0.32259 0.32303 0.32626 0.32783 0.32906 0.33116 0.33441 0.33511 0.33639 0.33807 0.34074 0.34401 0.35728 0.35841 0.35898 0.37126 0.62680 0.63074 RFO step: Lambda=-1.61909032D-10. RFO-DIIS uses 3 points instead of 6 1 2 0.00031198 0.00000007 0.00000006 0.00000000 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 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 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 2.92564 2.87212 2.90507 2.08354 2.85228 2.51582 2.85256 2.91307 2.08009 2.06860 2.07359 2.06898 2.05196 2.05194 2.85299 2.51946 2.06511 2.07200 2.07441 2.05138 2.04743 2.91333 2.06835 2.07996 2.07311 2.06968 1.94570 1.90981 1.86172 2.00451 1.86300 1.87158 2.14725 1.98779 2.14774 1.94508 1.90436 1.93074 1.89003 1.92669 1.86456 1.95023 1.89418 1.93139 1.91167 1.90990 1.86436 2.12448 2.12423 2.03446 2.01423 2.15887 2.11007 1.94649 1.95291 1.93423 1.88276 1.88668 1.85702 2.11373 2.14294 2.02651 1.94025 1.92996 1.90646 1.92718 1.89328 1.86467 1.94590 1.91297 1.92089 1.89379 1.92192 1.86645 -3.06838 1.10508 -0.93533 0.97829 -1.13144 3.11134 -1.04090 3.13256 1.09215 1.30554 -1.84069 -2.79291 0.34404 -0.72116 2.41579 -0.99162 1.10551 -3.12964 3.08821 -1.09784 0.95018 1.02127 3.11840 -1.11676 -2.19946 1.99744 -0.04892 0.91223 -1.17407 3.06276 -0.01768 3.13010 -3.12664 0.02114 -0.92507 -3.07228 1.16361 2.18661 0.03940 -2.00790 -0.93599 1.16354 -3.08131 1.15878 -3.02488 -0.98654 -3.08883 -0.98931 1.04903 -3.12291 -1.01216 1.05745 0.02318 2.13393 -2.07965 3.12979 -0.01337 -0.01669 3.12334 0.96514 -1.14324 3.10258 3.11395 1.00557 -1.03180 -1.13136 3.04343 1.00607 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00047 0.00048 0.00045 0.00046 0.00046 0.00047 -0.00003 -0.00004 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00041 0.00044 0.00042 0.00040 0.00043 0.00041 -0.00005 -0.00006 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00002 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00047 0.00048 0.00044 0.00046 0.00046 0.00047 -0.00003 -0.00004 -0.00003 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00041 0.00044 0.00042 0.00040 0.00043 0.00041 -0.00005 -0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.92564 2.87212 2.90507 2.08353 2.85228 2.51582 2.85257 2.91307 2.08009 2.06860 2.07359 2.06898 2.05196 2.05194 2.85299 2.51946 2.06511 2.07201 2.07441 2.05138 2.04743 2.91333 2.06835 2.07996 2.07311 2.06968 1.94569 1.90980 1.86173 2.00451 1.86302 1.87157 2.14725 1.98779 2.14773 1.94508 1.90436 1.93074 1.89004 1.92669 1.86456 1.95023 1.89417 1.93139 1.91167 1.90991 1.86436 2.12448 2.12423 2.03446 2.01422 2.15887 2.11008 1.94650 1.95292 1.93421 1.88277 1.88667 1.85701 2.11373 2.14294 2.02651 1.94025 1.92996 1.90646 1.92718 1.89328 1.86467 1.94589 1.91298 1.92088 1.89379 1.92193 1.86645 -3.06836 1.10510 -0.93530 0.97832 -1.13141 3.11138 -1.04086 3.13260 1.09220 1.30600 -1.84021 -2.79247 0.34450 -0.72071 2.41626 -0.99164 1.10548 -3.12968 3.08821 -1.09786 0.95017 1.02124 3.11837 -1.11679 -2.19946 1.99743 -0.04893 0.91222 -1.17407 3.06275 -0.01768 3.13010 -3.12664 0.02114 -0.92506 -3.07227 1.16362 2.18661 0.03940 -2.00790 -0.93600 1.16352 -3.08133 1.15877 -3.02490 -0.98656 -3.08884 -0.98932 1.04901 -3.12249 -1.01172 1.05787 0.02358 2.13435 -2.07924 3.12973 -0.01343 -0.01672 3.12330 0.96515 -1.14324 3.10258 3.11396 1.00557 -1.03179 -1.13135 3.04344 1.00608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001877 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.127548e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 4 6 10 11 3 5 9 4 12 13 14 15 16 17 7 8 18 19 20 21 22 10 23 24 25 26 1.5482 1.5199 1.5373 1.1026 1.5094 1.3313 1.5095 1.5415 1.1007 1.0947 1.0973 1.0949 1.0859 1.0858 1.5097 1.3332 1.0928 1.0965 1.0977 1.0855 1.0835 1.5417 1.0945 1.1007 1.097 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 10 3 3 5 2 2 2 4 4 12 1 1 1 3 3 14 2 2 16 1 1 7 6 6 6 18 18 19 6 6 21 2 2 2 10 10 23 1 1 1 9 9 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 10 11 10 11 11 5 9 9 4 12 13 12 13 13 3 14 15 14 15 15 16 17 17 7 8 8 18 19 20 19 20 20 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 111.4805 109.4243 106.6688 114.8497 106.7422 107.2335 123.0283 113.892 123.0563 111.4452 109.1117 110.6234 108.291 110.3911 106.8315 111.7402 108.5283 110.6604 109.5304 109.4294 106.8199 121.7239 121.7092 116.566 115.4072 123.6942 120.8981 111.5255 111.8936 110.823 107.8742 108.0986 106.3995 121.1076 122.7816 116.1107 111.1684 110.5787 109.2322 110.4192 108.477 106.8375 111.492 109.6052 110.0586 108.5063 110.118 106.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 4 4 4 6 6 6 11 11 11 5 5 5 9 9 9 3 3 9 9 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 1 1 7 7 2 2 2 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 3 14 15 3 14 15 3 14 15 7 8 7 8 7 8 9 25 26 9 25 26 9 25 26 4 12 13 4 12 13 16 17 16 17 10 23 24 10 23 24 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 21 22 21 22 1 25 26 1 25 26 1 25 -175.805 63.3162 -53.5902 56.0518 -64.827 178.2665 -59.6389 179.4823 62.5759 74.8017 -105.464 -160.0221 19.7123 -41.3195 138.4148 -56.8155 63.3413 -179.3154 176.9414 -62.9018 54.4415 58.5145 178.6713 -63.9854 -126.0195 114.4447 -2.803 52.2668 -67.269 175.4834 -1.013 179.3418 -179.1435 1.2112 -53.0025 -176.0286 66.6699 125.2834 2.2572 -115.0442 -53.6282 66.6659 -176.5462 66.3931 -173.3128 -56.5248 -176.9771 -56.683 60.1049 -178.9293 -57.9925 60.5872 1.3283 122.2651 -119.1552 179.3236 -0.7662 -0.9561 178.9542 55.2987 -65.5031 177.7645 178.4164 57.6147 -59.1178 -64.8222 174.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943071 0.000000 2.546834 1.507133 0.000000 1.541219 2.509856 1.536123 0.000000 4.195331 1.334361 2.499406 3.592151 0.000000 1.516872 4.377901 3.890798 2.524757 5.553400 0.000000 2.562351 5.348237 4.481854 3.087758 6.553826 1.509408 0.000000 2.514372 5.083082 4.892253 3.567872 6.133362 1.336190 2.475935 0.000000 2.535264 1.507365 2.525346 2.951207 2.499708 3.910940 5.092319 4.428101 0.000000 1.531153 2.503535 2.949906 2.513283 3.581353 2.561852 3.926848 2.903519 1.535766 0.000000 1.104304 3.260763 2.753296 2.141152 4.592014 2.115212 2.732860 3.214843 2.739675 2.140984 0.000000 2.817110 2.133715 1.100268 2.153372 3.173066 4.181826 4.581525 5.312443 2.815621 3.370983 2.570122 0.000000 3.497538 2.150921 1.094482 2.176612 2.621052 4.694400 5.129479 5.688229 3.467083 3.934460 3.762449 1.767632 0.000000 2.157025 2.806324 2.167289 1.098475 3.604453 2.770807 3.463950 3.502060 3.355605 2.772987 3.047366 3.062552 2.488158 0.000000 2.180857 3.449270 2.160058 1.094749 4.491226 2.739543 2.717200 3.937087 3.942878 3.470869 2.483583 2.451353 2.506260 1.766157 0.000000 4.832225 2.114532 2.743358 3.912674 1.086602 6.137750 6.987773 6.792895 3.494736 4.458131 5.242394 3.445844 2.404509 3.832788 4.649739 0.000000 4.828339 2.114324 3.494337 4.469951 1.086598 6.148164 7.289388 6.556187 2.743358 3.901287 5.237111 4.099009 3.705769 4.418626 5.442412 1.855502 0.000000 3.491939 6.350375 5.551138 4.120383 7.539789 2.158339 1.092200 2.599218 5.991514 4.702565 3.677148 5.668416 6.188399 4.360592 3.761392 7.995413 8.226638 0.000000 2.931857 5.352446 4.295566 2.881163 6.461519 2.163839 1.095248 3.136417 5.400991 4.360631 3.234111 4.492564 4.727695 3.120901 2.241638 6.731198 7.293697 1.767553 0.000000 2.754624 5.430816 4.486672 3.332063 6.707405 2.158899 1.096155 3.258989 5.134177 4.173066 2.469522 4.318371 5.183650 3.992695 2.859906 7.156018 7.469349 1.775133 1.762382 0.000000 3.503736 6.142752 5.862210 4.454404 7.178907 2.109007 2.688775 1.086270 5.512992 3.987389 4.110630 6.262369 6.601285 4.330127 4.649103 7.796861 7.608926 2.353313 3.340928 3.552008 0.000000 2.779134 4.864099 4.997964 3.868461 5.792147 2.126553 3.484165 1.084504 4.065558 2.556107 3.562953 5.509241 5.823374 3.690569 4.482857 6.541250 6.049634 3.681448 4.089404 4.187105 1.847994 0.000000 3.486444 2.150365 3.466692 3.941203 2.620348 4.727291 6.022726 5.007532 1.094367 2.176410 3.746530 3.808737 4.285181 4.166851 4.976428 3.705098 2.403433 6.854146 6.370742 6.121177 6.075451 4.430784 0.000000 2.797140 2.136063 2.813836 3.359372 3.178409 4.192012 5.200518 4.855631 1.100107 2.156879 2.545006 2.657986 3.810665 4.031266 4.173204 4.104789 3.451615 6.112491 5.601238 5.011181 5.909572 4.623497 1.767356 0.000000 2.157813 2.772576 3.329156 2.767973 3.561258 2.828604 4.267379 2.833401 2.155642 1.098244 3.052873 4.019839 4.129000 2.574200 3.774745 4.370873 3.793042 4.952642 4.569221 4.751735 3.866254 2.261798 2.482324 3.057727 0.000000 2.166089 3.452429 3.952289 3.469992 4.486431 2.784289 4.171869 2.827244 2.170120 1.095642 2.489327 4.202821 4.979400 3.769100 4.314922 5.436405 4.641465 4.779064 4.829991 4.356242 3.830592 2.344794 2.510232 2.476711 1.767443 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8158595 0.7929404 0.6802742 -10.18656 -10.18633 -10.18321 -10.18011 -10.17971 -10.17911 -10.17641 -10.17624 -10.16360 -10.16296 -0.84423 -0.79873 -0.74387 -0.74336 -0.67991 -0.66531 -0.61104 -0.58843 -0.52496 -0.51602 -0.47164 -0.45154 -0.44633 -0.42955 -0.42678 -0.41589 -0.39836 -0.39503 -0.38039 -0.36680 -0.35339 -0.34869 -0.33294 -0.32638 -0.30839 -0.29759 -0.24235 -0.23859 0.02336 0.02975 0.09330 0.10957 0.11546 0.12812 0.13992 0.14927 0.15017 0.15468 0.16139 0.16851 0.17328 0.18338 0.18663 0.20012 0.21289 0.21461 0.22887 0.23705 0.25381 0.26332 0.27146 0.28874 0.32244 0.32629 0.35785 0.37350 0.44227 0.45388 0.46186 0.48726 0.49512 0.49943 0.50278 0.50963 0.52166 0.54198 0.55104 0.56235 0.57330 0.57907 0.60297 0.60717 0.61900 0.62913 0.63612 0.64994 0.66921 0.68530 0.69959 0.70573 0.72769 0.73464 0.74658 0.74695 0.75046 0.75280 0.75943 0.77207 0.77418 0.77883 0.78899 0.79210 0.79667 0.80279 0.81457 0.82218 0.84738 0.85023 0.86886 0.87941 0.88562 0.89069 0.91379 0.92839 0.98811 1.00682 1.03791 1.04083 1.06912 1.08278 1.09824 1.10739 1.12600 1.15491 1.17693 1.20180 1.20665 1.25503 1.27953 1.29287 1.31646 1.32778 1.34609 1.36136 1.39656 1.42617 1.43550 1.45608 1.46833 1.47903 1.49367 1.50763 1.52254 1.55662 1.56938 1.59003 1.60410 1.62963 1.63254 1.64721 1.66691 1.67883 1.69991 1.70373 1.73191 1.75722 1.76925 1.77782 1.80613 1.81720 1.82439 1.84521 1.85213 1.87782 1.90112 1.93630 1.95928 1.97665 1.99057 1.99839 2.01738 2.07171 2.10679 2.14123 2.15178 2.21494 2.23445 2.23592 2.24712 2.26083 2.26788 2.27646 2.32096 2.34543 2.35239 2.37245 2.39429 2.43069 2.44092 2.45246 2.48842 2.52270 2.54499 2.56239 2.63618 2.66907 2.68559 2.70874 2.73407 2.75305 2.75789 2.77569 2.78086 2.80209 2.80516 2.83141 2.84044 2.84640 2.85743 2.88184 2.89955 2.91080 2.91441 2.92621 2.93593 2.94610 2.95269 2.96885 2.98835 3.00205 3.01720 3.02714 3.03814 3.04235 3.04953 3.06450 3.09688 3.10925 3.15643 3.16710 3.21779 3.23032 3.24452 3.25800 3.27813 3.28884 3.31223 3.32162 3.34955 3.36246 3.37340 3.39344 3.40957 3.41750 3.42309 3.43087 3.46709 3.48073 3.49118 3.49601 3.52778 3.53526 3.58392 3.58904 3.60309 3.61683 3.64344 3.64806 3.68702 3.69383 3.70568 3.72120 3.75413 3.76979 3.78989 3.80958 3.81496 3.82387 3.83889 3.87259 3.90845 3.93796 3.95932 3.97449 3.98483 4.02145 4.05281 4.06260 4.15385 4.17518 4.18421 4.23007 4.25982 4.26917 4.30171 4.32540 4.35782 4.38512 4.41857 4.43105 4.45177 4.48240 4.48972 4.51679 4.53857 4.54215 4.55453 4.58786 4.60153 4.60930 4.61683 4.62599 4.64188 4.65841 4.68064 4.68312 4.70826 4.72111 4.73164 4.74885 4.76205 4.78762 4.79862 4.80329 4.81415 4.82103 4.83826 4.86306 4.87819 4.88825 4.89790 4.92008 4.94119 4.96585 4.98841 5.00338 5.02076 5.07151 5.08894 5.14482 5.19674 5.27026 5.32264 5.37333 5.39756 5.41462 5.43818 5.47745 5.52504 5.53207 5.55107 5.58184 5.61670 5.66592 5.68825 5.74613 5.89377 6.11498 6.29554 6.55933 10.30576 10.34183 11.25301 11.45534 11.82511 11.93741 12.15037 12.30000 12.68718 12.82658 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 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 -0.033099 0.410645 -0.298997 -0.195874 -0.438357 0.344705 -0.473963 -0.409815 -0.306626 -0.210383 0.069728 0.098553 0.094999 0.102447 0.092824 0.097830 0.098133 0.119621 0.129968 0.117269 0.094849 0.102522 0.094532 0.098225 0.103895 0.096368 -0.00000 -0.3057 -0.4176 0.3900 0.6481 -65.2205 -61.6166 -63.7590 1.3645 -0.4294 -0.1184 -1.6885 1.9155 -0.2270 1.3645 -0.4294 -0.1184 -12.1705 -0.0535 4.5064 3.4965 -0.8950 -4.9353 0.1650 -1.4946 -1.9239 2.4625 -1786.3208 -501.9976 -193.6405 10.1104 -8.2138 3.4964 0.5712 -0.8844 0.2818 -377.3456 -339.8272 -115.3499 0.3961 -0.0358 -0.6656 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.3135898495 360 552 390 38 38 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2110423033 360 552 390 38 38 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2050284090 360 552 390 38 38 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2195201204 360 552 390 38 38 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 360 552 390 38 38 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 26 26 26 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. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 5.38D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -390.349032389271 -390.510957688824 -0.161925299553 -390.695514143052 -0.184556454228 -390.698502267333 -0.002988124280 -390.701876160183 -0.003373892850 -390.702038869965 -0.000162709782 -390.702048990794 -0.000010120829 -390.702048811600 0.000000179194 -390.702049414338 -0.000000602737 -390.702049544868 -0.000000130531 -390.702049560450 -0.000000015582 -390.702049560864 -0.000000000413 -390.702049560885 -0.000000000021 -390.702049561 13 3.872597809394e+02 -1.969014345771e+03 6.582109253482e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341863054 LenY= 1341710513 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7742 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.44% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.51D-14 1.23D-09 XBig12= 9.07D+01 4.64D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 7.79D+00 6.75D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 9.03D-02 3.86D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.24D-04 2.13D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.77D-07 4.28D-05. 40 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.55D-10 1.49D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 2.33D-13 4.20D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 2.39D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 435 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.130 -1.694 104.050 -5.376 -4.939 82.020 165.148 -4.648 156.132 -10.175 -12.755 136.021 -1.20278687e-01 -1.64300447e-01 1.53443728e-01 1.31129859e+02 -1.69386690e+00 1.04049717e+02 -5.37565354e+00 -4.93875199e+00 8.20203782e+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 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 -0.000182641 -0.000364134 -0.003091817 -0.000443321 0.001695442 0.004919367 -0.000395097 -0.000208159 0.002318762 0.002059733 0.000928480 -0.000109566 0.000448941 -0.001682182 -0.003474535 -0.003530029 0.002006576 -0.001699309 -0.001585791 0.000118073 -0.000195369 0.002583621 -0.001627320 0.000717816 0.000334932 -0.000128235 0.002310929 -0.001899041 0.000041402 -0.000629848 0.000094784 0.000427044 0.000246193 0.000888900 0.000009164 -0.000035551 0.000425047 -0.000411716 -0.000140943 0.000818654 -0.000343232 -0.000066802 -0.000215769 0.000665826 0.000299605 -0.001013441 -0.000094778 0.000395358 0.000951815 0.000373103 0.000406523 0.000414883 0.000100358 -0.000446388 0.001079121 -0.000298374 -0.000372328 0.000858954 -0.000268630 -0.000501496 -0.000764149 0.000061750 0.000603140 0.000687282 0.000311130 -0.001434567 -0.000175008 -0.000561137 -0.000136303 -0.000760173 -0.000424485 -0.000043518 -0.000563462 -0.000784063 -0.000195390 -0.000118744 0.000458096 0.000356036 0.004919367 0.001230460 (Enter /private/chem/g16E01/g16/l716.exe) Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7742 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.37% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.51D-14 1.23D-09 XBig12= 9.14D+01 4.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 7.45D+00 7.18D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 8.64D-02 3.73D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.16D-04 2.22D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.50D-07 4.31D-05. 41 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.28D-10 1.28D-06. 5 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 2.12D-13 4.61D-08. 2 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 2.43D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 438 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7742 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.37% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.51D-14 1.23D-09 XBig12= 9.15D+01 4.74D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 7.10D+00 7.51D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 8.40D-02 3.63D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.21D-04 2.11D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.29D-07 4.07D-05. 40 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.13D-10 1.18D-06. 5 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 2.21D-13 4.43D-08. 2 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 2.54D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7742 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.30% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.51D-14 1.23D-09 XBig12= 9.15D+01 4.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 6.91D+00 7.53D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 8.41D-02 3.42D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-04 2.08D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-07 3.92D-05. 39 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.08D-10 1.16D-06. 5 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 2.24D-13 4.41D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 2.61D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 435 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7742 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.36% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.51D-14 1.23D-09 XBig12= 9.15D+01 4.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 6.93D+00 7.53D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 8.40D-02 3.43D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-04 2.10D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-07 3.96D-05. 40 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.09D-10 1.16D-06. 5 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 2.23D-13 4.42D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 2.60D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -390.702519243561 -390.702533007248 -0.000013763687 -390.702533171549 -0.000000164300 -390.702533172577 -0.000000001029 -390.702533173927 -0.000000001350 -390.702533174000 -0.000000000073 -390.702533174032 -0.000000000033 -390.702533174 7 3.872185972324e+02 -1.965732974921e+03 6.565980346361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341863054 LenY= 1341710513 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7742 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.34% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.51D-14 1.23D-09 XBig12= 9.15D+01 4.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 6.92D+00 7.54D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 8.40D-02 3.41D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-04 2.09D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-07 3.94D-05. 39 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.08D-10 1.16D-06. 5 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 2.24D-13 4.42D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 2.61D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 435 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.091 -0.626 101.406 -4.937 -5.804 84.479 166.168 -2.449 152.053 -9.316 -14.919 139.225 (Enter /private/chem/g16E01/g16/l716.exe) Rotating derivatives to standard orientation. PT72902.200S 2019-02-16T19:45:39.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.036628 0.410645 -0.105445 -0.000603 -0.242394 0.344705 -0.107105 -0.212444 -0.113868 -0.010120 0.00000 -10.18710 -10.18677 -10.18368 -10.18059 -10.18023 -10.17975 -10.17722 -10.17681 -10.16338 -10.16307 -0.84193 -0.79834 -0.74379 -0.74192 -0.67978 -0.66517 -0.61153 -0.58818 -0.52525 -0.51574 -0.47019 -0.45101 -0.44761 -0.42813 -0.42589 -0.41579 -0.39853 -0.39349 -0.37873 -0.36723 -0.35345 -0.34922 -0.33337 -0.32606 -0.30631 -0.29921 -0.24228 -0.23957 0.02424 0.02896 0.09229 0.10931 0.11442 0.12727 0.13696 0.14692 0.14947 0.15849 0.15993 0.17006 0.17423 0.18085 0.19071 0.20132 0.21141 0.21514 0.23732 0.23832 0.25257 0.25718 0.27293 0.28632 0.32383 0.32677 0.35970 0.37226 0.44149 0.45165 0.46398 0.48358 0.49352 0.49847 0.50363 0.51384 0.51808 0.54712 0.55038 0.56385 0.56447 0.57546 0.59717 0.60654 0.61612 0.62238 0.64395 0.64998 0.66231 0.67973 0.68872 0.70811 0.72167 0.73521 0.74151 0.74477 0.74894 0.75189 0.75887 0.76986 0.77474 0.77612 0.78805 0.79659 0.79979 0.80666 0.81565 0.82629 0.85040 0.85193 0.87283 0.87944 0.89000 0.89401 0.90844 0.92579 0.98631 1.00448 1.03183 1.04007 1.06470 1.08202 1.08681 1.10735 1.11976 1.15147 1.16625 1.19409 1.20800 1.25980 1.27593 1.29426 1.31368 1.32952 1.33798 1.36729 1.39876 1.41373 1.43015 1.45521 1.46266 1.47496 1.48995 1.50625 1.52874 1.56180 1.57419 1.59015 1.59429 1.62225 1.63456 1.64905 1.67099 1.68075 1.69271 1.70455 1.73231 1.75701 1.76611 1.77783 1.80673 1.80799 1.82932 1.84393 1.84936 1.87437 1.89119 1.93743 1.95331 1.96070 1.99110 1.99343 2.01013 2.05538 2.10491 2.14029 2.17043 2.21366 2.23683 2.23722 2.25316 2.25646 2.26234 2.27365 2.31862 2.33835 2.35097 2.38224 2.38457 2.42616 2.43755 2.45746 2.49148 2.52214 2.53438 2.57216 2.63336 2.66886 2.67992 2.70289 2.73524 2.74192 2.75509 2.76670 2.78818 2.80290 2.81041 2.82920 2.84327 2.85072 2.85549 2.87575 2.90198 2.91044 2.91743 2.92344 2.93764 2.94559 2.95365 2.96013 2.99196 2.99667 3.00992 3.02170 3.03703 3.03785 3.05427 3.07035 3.09881 3.10660 3.14897 3.16931 3.22123 3.22271 3.24594 3.26153 3.28312 3.28562 3.30590 3.31463 3.34190 3.35876 3.36573 3.39142 3.39613 3.41229 3.42009 3.42574 3.45301 3.48043 3.48818 3.49964 3.51473 3.55879 3.57353 3.59107 3.60451 3.63274 3.64531 3.65567 3.67706 3.69570 3.70712 3.73256 3.75228 3.76166 3.79210 3.80206 3.80762 3.82480 3.85139 3.85449 3.90858 3.93418 3.96376 3.97546 3.98185 4.02074 4.05225 4.05920 4.15484 4.17486 4.18119 4.22151 4.23950 4.26475 4.28870 4.31717 4.35321 4.37833 4.40328 4.42841 4.45886 4.47442 4.48924 4.51393 4.53064 4.53615 4.54825 4.59113 4.59810 4.60448 4.61050 4.62844 4.63717 4.65882 4.66675 4.68460 4.70412 4.71748 4.72843 4.74023 4.76316 4.78622 4.79072 4.80469 4.81017 4.82069 4.82837 4.85438 4.87527 4.87801 4.89469 4.91243 4.92922 4.95735 4.97737 5.00637 5.01675 5.06996 5.09348 5.14865 5.18627 5.27965 5.31036 5.35945 5.38107 5.39803 5.43642 5.47163 5.50380 5.54024 5.55020 5.58563 5.59607 5.65213 5.68972 5.73365 5.94488 6.12582 6.26770 6.41959 10.29632 10.38141 11.23424 11.45801 11.82392 11.92321 12.19184 12.30110 12.69609 12.78766 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 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 -0.032989 0.412579 -0.299959 -0.196372 -0.437982 0.342984 -0.476296 -0.407511 -0.305451 -0.212326 0.066268 0.099343 0.095878 0.104190 0.092139 0.098116 0.098302 0.120058 0.125268 0.121955 0.096481 0.101313 0.095280 0.098991 0.103840 0.095902 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.033279 0.412579 -0.104738 -0.000043 -0.241564 0.342984 -0.109015 -0.209718 -0.111181 -0.012583 -0.00000 -1.22640500e-01 -1.49296606e-01 1.70154851e-01 1.32090518e+02 -6.25778928e-01 1.01405938e+02 -4.93697257e+00 -5.80442323e+00 8.44789404e+01 -6.9618 -0.0009 -0.0009 -0.0007 2.0186 3.8867 39.5380 80.0751 167.7350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5111 80.0705 167.7348 180.2670 190.8026 221.9529 303.5690 336.6614 397.5370 417.9637 446.7207 459.4667 507.2551 549.3721 653.1266 719.7759 739.7077 769.6561 799.2056 836.3431 893.2747 913.1667 929.5463 930.4939 962.9580 967.5116 1005.8233 1008.3767 1027.4377 1042.6674 1072.1463 1089.4602 1114.6441 1140.9816 1207.3972 1219.3306 1257.0177 1278.3667 1300.9337 1317.2188 1336.1653 1352.2116 1356.3779 1366.4914 1399.3546 1411.2494 1452.1772 1458.2557 1474.0402 1480.7277 1484.2191 1488.8406 1496.4394 1500.3840 1717.5151 1726.5707 2964.4835 2990.0802 2995.7495 3019.4108 3025.8436 3030.2590 3066.6499 3071.1565 3073.0819 3074.9927 3077.7470 3114.2879 3136.6589 3150.8369 3215.6587 3230.8154 2.5246 3.3616 1.5232 1.6413 2.6129 2.0938 3.3295 2.3995 2.2722 1.9944 2.5465 2.2308 2.4274 2.3371 2.8994 1.1789 1.0760 2.9507 1.4768 1.9571 2.9039 1.7550 1.3613 1.3582 1.5013 1.8777 1.9615 1.7298 1.5282 1.8782 1.6263 1.9004 2.1739 1.3243 1.5223 1.3245 1.7001 1.3981 1.6894 1.3222 1.4161 1.3775 1.4388 1.5287 1.6285 1.2368 1.1733 1.1507 1.0952 1.0536 1.0862 1.1146 1.0630 1.0943 5.1633 5.8004 1.0803 1.0683 1.0685 1.0397 1.0599 1.0608 1.0980 1.0918 1.0945 1.1000 1.1023 1.0992 1.0608 1.0622 1.1144 1.1124 0.0023 0.0127 0.0252 0.0314 0.0560 0.0608 0.1808 0.1602 0.2116 0.2053 0.2994 0.2775 0.3680 0.4156 0.7287 0.3598 0.3469 1.0298 0.5557 0.8066 1.3652 0.8623 0.6930 0.6928 0.8202 1.0356 1.1692 1.0363 0.9505 1.2030 1.1014 1.3290 1.5913 1.0158 1.3076 1.1602 1.5828 1.3462 1.6846 1.3517 1.4896 1.4840 1.5596 1.6818 1.8788 1.4513 1.4578 1.4417 1.4020 1.3611 1.4098 1.4557 1.4026 1.4514 8.9739 10.1877 5.5939 5.6272 5.6501 5.5848 5.7173 5.7391 6.0838 6.0676 6.0901 6.1283 6.1521 6.2815 6.1493 6.2131 6.7896 6.8414 0.0598 0.0265 0.2076 0.1344 0.0218 0.1588 0.2620 0.5975 0.8624 0.7978 0.6734 0.4847 2.4173 2.8067 2.7376 0.0926 0.0161 0.5377 0.2074 2.1339 0.1665 7.5360 39.2858 20.7018 0.3488 1.0266 4.4364 1.3103 0.9794 0.2544 0.5744 0.8341 0.4563 0.1256 5.5218 1.5946 7.6976 0.3046 0.0351 1.2321 0.8977 0.4722 3.3081 2.3999 2.7030 4.3236 1.1396 2.9304 2.3436 3.0509 3.7071 9.6653 8.2764 1.8698 17.9191 15.7100 16.6072 11.3878 42.2952 21.0719 16.1311 33.3643 12.6615 73.9869 5.1084 24.1823 53.5898 24.4826 10.6570 9.6380 15.8912 16.1715 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 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.10 0.00 0.03 -0.09 -0.00 0.06 0.01 0.00 -0.01 -0.01 -0.04 0.12 0.18 0.05 -0.12 -0.18 -0.01 -0.05 0.08 -0.01 -0.01 0.09 0.00 -0.10 -0.03 0.00 -0.08 -0.13 0.01 0.05 -0.16 0.00 0.12 -0.07 -0.00 0.03 -0.16 0.00 0.10 -0.05 -0.00 0.06 0.09 -0.01 0.01 0.06 0.01 0.04 0.47 -0.13 0.40 0.18 0.05 -0.12 -0.19 0.09 -0.21 -0.31 -0.01 -0.04 0.15 -0.02 -0.13 0.06 0.00 0.06 0.11 -0.01 -0.05 0.14 0.00 0.02 -0.09 0.02 -0.01 0.02 -0.03 0.01 -0.10 -0.01 0.05 -0.14 0.15 -0.09 0.26 -0.03 -0.01 0.03 0.04 -0.03 0.12 -0.12 -0.00 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0.000000450 -0.000001819 0.000001386 0.000000142 -0.000000894 0.000000848 -0.000001764 -0.000000698 0.000000954 -0.000000578 -0.000002320 -0.000000395 0.000000727 -0.000001672 -0.000001227 0.000000531 0.000001486 -0.000001597 0.000000689 0.000001920 -0.000000741 0.000000163 -0.000000312 -0.000001204 0.000001082 0.000000479 -0.000001347 0.000000662 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-VOLTA01 EFRATP ? ES64L-G16RevA.03 72 C1[X(C10H16)] RB3LYP GTBas3 Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test B3LYP/GTBas3 Freq 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; ? Redundant internal coordinates found in file. (old form). 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 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 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/23G4.chk" 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 4 6 10 11 3 5 9 4 12 13 14 15 16 17 7 8 18 19 20 21 22 10 23 24 25 26 1.5482 1.5199 1.5373 1.1026 1.5094 1.3313 1.5095 1.5415 1.1007 1.0947 1.0973 1.0949 1.0859 1.0858 1.5097 1.3332 1.0928 1.0965 1.0977 1.0855 1.0835 1.5417 1.0945 1.1007 1.097 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 4 6 6 10 3 3 5 2 2 2 4 4 12 1 1 1 3 3 14 2 2 16 1 1 7 6 6 6 18 18 19 6 6 21 2 2 2 10 10 23 1 1 1 9 9 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 10 11 10 11 11 5 9 9 4 12 13 12 13 13 3 14 15 14 15 15 16 17 17 7 8 8 18 19 20 19 20 20 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 111.4805 109.4243 106.6688 114.8497 106.7422 107.2335 123.0283 113.892 123.0563 111.4452 109.1117 110.6234 108.291 110.3911 106.8315 111.7402 108.5283 110.6604 109.5304 109.4294 106.8199 121.7239 121.7092 116.566 115.4072 123.6942 120.8981 111.5255 111.8936 110.823 107.8742 108.0986 106.3995 121.1076 122.7816 116.1107 111.1684 110.5787 109.2322 110.4192 108.477 106.8375 111.492 109.6052 110.0586 108.5063 110.118 106.9396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 4 4 4 6 6 6 11 11 11 5 5 5 9 9 9 3 3 9 9 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 1 1 7 7 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 3 14 15 3 14 15 3 14 15 7 8 7 8 7 8 9 25 26 9 25 26 9 25 26 4 12 13 4 12 13 16 17 16 17 10 23 24 10 23 24 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 21 22 21 22 1 25 26 1 25 26 1 25 26 -175.805 63.3162 -53.5902 56.0518 -64.827 178.2665 -59.6389 179.4823 62.5759 74.8017 -105.464 -160.0221 19.7123 -41.3195 138.4148 -56.8155 63.3413 -179.3154 176.9414 -62.9018 54.4415 58.5145 178.6713 -63.9854 -126.0195 114.4447 -2.803 52.2668 -67.269 175.4834 -1.013 179.3418 -179.1435 1.2112 -53.0025 -176.0286 66.6699 125.2834 2.2572 -115.0442 -53.6282 66.6659 -176.5462 66.3931 -173.3128 -56.5248 -176.9771 -56.683 60.1049 -178.9293 -57.9925 60.5872 1.3283 122.2651 -119.1552 179.3236 -0.7662 -0.9561 178.9542 55.2987 -65.5031 177.7645 178.4164 57.6147 -59.1178 -64.8222 174.376 57.6435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00091 0.00300 0.00411 0.00444 0.00556 0.01249 0.01727 0.01842 0.02558 0.03017 0.03022 0.03637 0.03745 0.03843 0.03886 0.03986 0.04156 0.04270 0.04844 0.05080 0.05187 0.05693 0.05880 0.05991 0.06271 0.06606 0.07390 0.07606 0.07810 0.08122 0.08365 0.10577 0.10584 0.11009 0.11778 0.12076 0.12289 0.13176 0.14304 0.14387 0.17216 0.17643 0.17917 0.19191 0.20675 0.22775 0.24113 0.24548 0.25412 0.27188 0.29354 0.29562 0.31058 0.31830 0.32259 0.32303 0.32626 0.32783 0.32906 0.33116 0.33441 0.33511 0.33639 0.33807 0.34074 0.34401 0.35728 0.35841 0.35898 0.37126 0.62680 0.63074 Angle between quadratic step and forces= 74.17 degrees. 1 2 0.00030408 0.00000006 0.00000005 0.00000000 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 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 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 2.92564 2.87212 2.90507 2.08354 2.85228 2.51582 2.85256 2.91307 2.08009 2.06860 2.07359 2.06898 2.05196 2.05194 2.85299 2.51946 2.06511 2.07200 2.07441 2.05138 2.04743 2.91333 2.06835 2.07996 2.07311 2.06968 1.94570 1.90981 1.86172 2.00451 1.86300 1.87158 2.14725 1.98779 2.14774 1.94508 1.90436 1.93074 1.89003 1.92669 1.86456 1.95023 1.89418 1.93139 1.91167 1.90990 1.86436 2.12448 2.12423 2.03446 2.01423 2.15887 2.11007 1.94649 1.95291 1.93423 1.88276 1.88668 1.85702 2.11373 2.14294 2.02651 1.94025 1.92996 1.90646 1.92718 1.89328 1.86467 1.94590 1.91297 1.92089 1.89379 1.92192 1.86645 -3.06838 1.10508 -0.93533 0.97829 -1.13144 3.11134 -1.04090 3.13256 1.09215 1.30554 -1.84069 -2.79291 0.34404 -0.72116 2.41579 -0.99162 1.10551 -3.12964 3.08821 -1.09784 0.95018 1.02127 3.11840 -1.11676 -2.19946 1.99744 -0.04892 0.91223 -1.17407 3.06276 -0.01768 3.13010 -3.12664 0.02114 -0.92507 -3.07228 1.16361 2.18661 0.03940 -2.00790 -0.93599 1.16354 -3.08131 1.15878 -3.02488 -0.98654 -3.08883 -0.98931 1.04903 -3.12291 -1.01216 1.05745 0.02318 2.13393 -2.07965 3.12979 -0.01337 -0.01669 3.12334 0.96514 -1.14324 3.10258 3.11395 1.00557 -1.03180 -1.13136 3.04343 1.00607 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00045 0.00047 0.00043 0.00045 0.00044 0.00046 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00040 0.00043 0.00041 0.00039 0.00041 0.00040 -0.00005 -0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 -0.00000 -0.00000 -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 0.00002 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00045 0.00047 0.00043 0.00045 0.00044 0.00046 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00040 0.00043 0.00041 0.00039 0.00041 0.00040 -0.00005 -0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.92564 2.87212 2.90507 2.08353 2.85228 2.51582 2.85256 2.91307 2.08009 2.06860 2.07359 2.06898 2.05196 2.05194 2.85299 2.51946 2.06511 2.07200 2.07441 2.05138 2.04743 2.91333 2.06835 2.07996 2.07311 2.06968 1.94569 1.90980 1.86173 2.00451 1.86302 1.87157 2.14725 1.98779 2.14773 1.94508 1.90436 1.93074 1.89004 1.92669 1.86456 1.95023 1.89417 1.93139 1.91167 1.90991 1.86436 2.12448 2.12423 2.03446 2.01422 2.15887 2.11008 1.94650 1.95292 1.93421 1.88277 1.88667 1.85701 2.11373 2.14294 2.02651 1.94025 1.92996 1.90646 1.92718 1.89328 1.86467 1.94589 1.91298 1.92088 1.89379 1.92193 1.86645 -3.06836 1.10510 -0.93530 0.97832 -1.13141 3.11138 -1.04086 3.13260 1.09220 1.30599 -1.84023 -2.79248 0.34449 -0.72072 2.41625 -0.99164 1.10548 -3.12967 3.08821 -1.09786 0.95017 1.02125 3.11837 -1.11679 -2.19946 1.99743 -0.04893 0.91222 -1.17407 3.06275 -0.01768 3.13010 -3.12664 0.02114 -0.92506 -3.07227 1.16362 2.18661 0.03940 -2.00790 -0.93600 1.16352 -3.08133 1.15877 -3.02490 -0.98656 -3.08884 -0.98932 1.04901 -3.12250 -1.01173 1.05786 0.02357 2.13434 -2.07926 3.12974 -0.01343 -0.01672 3.12330 0.96515 -1.14324 3.10258 3.11396 1.00557 -1.03179 -1.13135 3.04344 1.00608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001825 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.122832e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 4 6 10 11 3 5 9 4 12 13 14 15 16 17 7 8 18 19 20 21 22 10 23 24 25 26 1.5482 1.5199 1.5373 1.1026 1.5094 1.3313 1.5095 1.5415 1.1007 1.0947 1.0973 1.0949 1.0859 1.0858 1.5097 1.3332 1.0928 1.0965 1.0977 1.0855 1.0835 1.5417 1.0945 1.1007 1.097 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 10 3 3 5 2 2 2 4 4 12 1 1 1 3 3 14 2 2 16 1 1 7 6 6 6 18 18 19 6 6 21 2 2 2 10 10 23 1 1 1 9 9 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 10 11 10 11 11 5 9 9 4 12 13 12 13 13 3 14 15 14 15 15 16 17 17 7 8 8 18 19 20 19 20 20 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 111.4805 109.4243 106.6688 114.8497 106.7422 107.2335 123.0283 113.892 123.0563 111.4452 109.1117 110.6234 108.291 110.3911 106.8315 111.7402 108.5283 110.6604 109.5304 109.4294 106.8199 121.7239 121.7092 116.566 115.4072 123.6942 120.8981 111.5255 111.8936 110.823 107.8742 108.0986 106.3995 121.1076 122.7816 116.1107 111.1684 110.5787 109.2322 110.4192 108.477 106.8375 111.492 109.6052 110.0586 108.5063 110.118 106.9396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 11 11 11 4 4 10 10 11 11 4 4 4 6 6 6 11 11 11 5 5 5 9 9 9 3 3 9 9 3 3 3 5 5 5 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 1 1 7 7 2 2 2 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 3 14 15 3 14 15 3 14 15 7 8 7 8 7 8 9 25 26 9 25 26 9 25 26 4 12 13 4 12 13 16 17 16 17 10 23 24 10 23 24 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 21 22 21 22 1 25 26 1 25 26 1 25 -175.805 63.3162 -53.5902 56.0518 -64.827 178.2665 -59.6389 179.4823 62.5759 74.8017 -105.464 -160.0221 19.7123 -41.3195 138.4148 -56.8155 63.3413 -179.3154 176.9414 -62.9018 54.4415 58.5145 178.6713 -63.9854 -126.0195 114.4447 -2.803 52.2668 -67.269 175.4834 -1.013 179.3418 -179.1435 1.2112 -53.0025 -176.0286 66.6699 125.2834 2.2572 -115.0442 -53.6282 66.6659 -176.5462 66.3931 -173.3128 -56.5248 -176.9771 -56.683 60.1049 -178.9293 -57.9925 60.5872 1.3283 122.2651 -119.1552 179.3236 -0.7662 -0.9561 178.9542 55.2987 -65.5031 177.7645 178.4164 57.6147 -59.1178 -64.8222 174.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 360 552 390 38 38 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 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. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 5.38D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -390.702533174023 -390.702533174 1 3.872185958893e+02 -1.965732983147e+03 6.565980442057e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341863054 LenY= 1341710513 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7742 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1342177280 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.34% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.51D-14 1.23D-09 XBig12= 9.15D+01 4.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 6.92D+00 7.54D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 8.40D-02 3.41D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-04 2.09D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.22D-07 3.94D-05. 39 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.08D-10 1.16D-06. 5 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 2.24D-13 4.42D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 2.61D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 435 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.091 -0.626 101.406 -4.937 -5.804 84.479 166.168 -2.449 152.053 -9.316 -14.919 139.225 (Enter /private/chem/g16E01/g16/l716.exe) PT11449.100S 2019-02-16T19:57:36.000+01:00 -10.18710 -10.18677 -10.18368 -10.18059 -10.18023 -10.17975 -10.17722 -10.17681 -10.16338 -10.16307 -0.84193 -0.79834 -0.74379 -0.74192 -0.67978 -0.66517 -0.61153 -0.58818 -0.52525 -0.51574 -0.47019 -0.45101 -0.44761 -0.42813 -0.42589 -0.41579 -0.39853 -0.39349 -0.37873 -0.36723 -0.35345 -0.34922 -0.33337 -0.32606 -0.30631 -0.29921 -0.24228 -0.23957 0.02424 0.02896 0.09229 0.10931 0.11442 0.12727 0.13696 0.14692 0.14947 0.15849 0.15993 0.17006 0.17423 0.18085 0.19071 0.20132 0.21141 0.21514 0.23732 0.23832 0.25257 0.25718 0.27293 0.28632 0.32383 0.32677 0.35970 0.37226 0.44149 0.45165 0.46398 0.48358 0.49352 0.49847 0.50363 0.51384 0.51808 0.54712 0.55038 0.56385 0.56447 0.57546 0.59717 0.60654 0.61612 0.62238 0.64395 0.64998 0.66231 0.67973 0.68872 0.70811 0.72167 0.73521 0.74151 0.74477 0.74894 0.75189 0.75887 0.76986 0.77474 0.77612 0.78805 0.79659 0.79979 0.80666 0.81565 0.82629 0.85040 0.85193 0.87283 0.87944 0.89000 0.89401 0.90844 0.92579 0.98631 1.00448 1.03183 1.04007 1.06470 1.08202 1.08681 1.10735 1.11976 1.15147 1.16625 1.19409 1.20800 1.25980 1.27593 1.29426 1.31368 1.32952 1.33798 1.36729 1.39876 1.41373 1.43015 1.45521 1.46266 1.47496 1.48995 1.50625 1.52874 1.56180 1.57419 1.59015 1.59429 1.62225 1.63456 1.64905 1.67099 1.68075 1.69271 1.70455 1.73231 1.75701 1.76611 1.77783 1.80673 1.80799 1.82932 1.84393 1.84936 1.87437 1.89119 1.93743 1.95331 1.96070 1.99110 1.99343 2.01013 2.05538 2.10491 2.14029 2.17043 2.21366 2.23683 2.23722 2.25316 2.25646 2.26234 2.27365 2.31862 2.33835 2.35097 2.38224 2.38457 2.42616 2.43755 2.45746 2.49148 2.52214 2.53438 2.57216 2.63336 2.66886 2.67992 2.70289 2.73524 2.74192 2.75509 2.76670 2.78818 2.80290 2.81041 2.82920 2.84327 2.85072 2.85549 2.87575 2.90198 2.91044 2.91743 2.92344 2.93764 2.94559 2.95365 2.96013 2.99196 2.99667 3.00992 3.02170 3.03703 3.03785 3.05427 3.07035 3.09881 3.10660 3.14897 3.16931 3.22123 3.22271 3.24594 3.26153 3.28312 3.28562 3.30590 3.31463 3.34190 3.35876 3.36573 3.39142 3.39613 3.41229 3.42009 3.42574 3.45301 3.48043 3.48818 3.49964 3.51473 3.55879 3.57353 3.59107 3.60451 3.63274 3.64531 3.65567 3.67706 3.69570 3.70712 3.73256 3.75228 3.76166 3.79210 3.80206 3.80762 3.82480 3.85139 3.85449 3.90858 3.93418 3.96376 3.97546 3.98185 4.02074 4.05225 4.05920 4.15484 4.17486 4.18119 4.22151 4.23950 4.26475 4.28870 4.31717 4.35321 4.37833 4.40328 4.42841 4.45886 4.47442 4.48924 4.51393 4.53064 4.53615 4.54825 4.59113 4.59810 4.60448 4.61050 4.62844 4.63717 4.65882 4.66675 4.68460 4.70412 4.71748 4.72843 4.74023 4.76316 4.78622 4.79072 4.80469 4.81017 4.82069 4.82837 4.85438 4.87527 4.87801 4.89469 4.91243 4.92922 4.95735 4.97737 5.00637 5.01675 5.06996 5.09348 5.14865 5.18627 5.27965 5.31036 5.35945 5.38107 5.39803 5.43642 5.47163 5.50380 5.54024 5.55020 5.58563 5.59607 5.65213 5.68972 5.73365 5.94488 6.12582 6.26770 6.41959 10.29632 10.38141 11.23424 11.45801 11.82392 11.92321 12.19184 12.30110 12.69609 12.78766 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 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 -0.032988 0.412579 -0.299959 -0.196372 -0.437982 0.342985 -0.476296 -0.407512 -0.305451 -0.212326 0.066267 0.099343 0.095878 0.104190 0.092139 0.098116 0.098302 0.120058 0.125268 0.121955 0.096481 0.101313 0.095280 0.098990 0.103840 0.095902 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.033279 0.412579 -0.104738 -0.000044 -0.241564 0.342985 -0.109015 -0.209718 -0.111181 -0.012583 -0.00000 -1.22640630e-01 -1.49298144e-01 1.70154108e-01 1.32090521e+02 -6.25779461e-01 1.01405942e+02 -4.93697271e+00 -5.80442303e+00 8.44789436e+01 -6.9642 -0.0004 -0.0003 0.0007 2.0123 3.8782 39.5375 80.0749 167.7347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5105 80.0703 167.7345 180.2667 190.8024 221.9526 303.5690 336.6614 397.5369 417.9636 446.7207 459.4666 507.2551 549.3721 653.1266 719.7758 739.7077 769.6561 799.2057 836.3431 893.2747 913.1667 929.5462 930.4937 962.9581 967.5116 1005.8234 1008.3768 1027.4377 1042.6675 1072.1463 1089.4602 1114.6443 1140.9818 1207.3973 1219.3309 1257.0178 1278.3670 1300.9338 1317.2191 1336.1655 1352.2118 1356.3779 1366.4916 1399.3548 1411.2495 1452.1771 1458.2558 1474.0405 1480.7280 1484.2194 1488.8407 1496.4395 1500.3843 1717.5151 1726.5707 2964.4836 2990.0802 2995.7494 3019.4108 3025.8436 3030.2590 3066.6499 3071.1565 3073.0819 3074.9927 3077.7470 3114.2879 3136.6589 3150.8369 3215.6587 3230.8154 2.5246 3.3616 1.5232 1.6413 2.6129 2.0938 3.3295 2.3995 2.2722 1.9944 2.5465 2.2308 2.4274 2.3371 2.8994 1.1789 1.0760 2.9507 1.4768 1.9571 2.9039 1.7550 1.3613 1.3582 1.5013 1.8777 1.9615 1.7298 1.5282 1.8782 1.6263 1.9004 2.1739 1.3243 1.5223 1.3245 1.7001 1.3981 1.6894 1.3222 1.4161 1.3775 1.4388 1.5287 1.6285 1.2368 1.1733 1.1507 1.0952 1.0536 1.0862 1.1146 1.0630 1.0943 5.1633 5.8004 1.0803 1.0683 1.0685 1.0397 1.0599 1.0608 1.0980 1.0918 1.0945 1.1000 1.1023 1.0992 1.0608 1.0622 1.1144 1.1124 0.0023 0.0127 0.0252 0.0314 0.0560 0.0608 0.1808 0.1602 0.2116 0.2053 0.2994 0.2775 0.3680 0.4156 0.7287 0.3598 0.3469 1.0298 0.5557 0.8066 1.3652 0.8623 0.6930 0.6928 0.8202 1.0356 1.1692 1.0363 0.9505 1.2030 1.1014 1.3290 1.5913 1.0158 1.3076 1.1602 1.5828 1.3462 1.6846 1.3517 1.4896 1.4840 1.5596 1.6818 1.8788 1.4513 1.4578 1.4417 1.4020 1.3611 1.4098 1.4557 1.4026 1.4514 8.9739 10.1877 5.5939 5.6272 5.6501 5.5848 5.7173 5.7391 6.0838 6.0676 6.0901 6.1283 6.1521 6.2815 6.1493 6.2131 6.7896 6.8414 0.0598 0.0265 0.2076 0.1343 0.0218 0.1588 0.2620 0.5974 0.8624 0.7978 0.6734 0.4847 2.4173 2.8067 2.7376 0.0926 0.0161 0.5377 0.2074 2.1339 0.1665 7.5361 39.2866 20.7009 0.3488 1.0266 4.4364 1.3103 0.9794 0.2544 0.5744 0.8341 0.4563 0.1256 5.5218 1.5946 7.6976 0.3046 0.0351 1.2321 0.8977 0.4722 3.3081 2.3999 2.7030 4.3236 1.1396 2.9304 2.3436 3.0510 3.7070 9.6653 8.2764 1.8699 17.9192 15.7100 16.6073 11.3878 42.2953 21.0719 16.1312 33.3644 12.6616 73.9871 5.1085 24.1824 53.5901 24.4826 10.6570 9.6379 15.8913 16.1715 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 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.10 0.00 0.03 -0.09 -0.00 0.06 0.01 0.00 -0.01 -0.01 -0.04 0.12 0.18 0.05 -0.12 -0.18 -0.01 -0.05 0.08 -0.01 -0.01 0.09 0.00 -0.10 -0.03 0.00 -0.08 -0.13 0.01 0.05 -0.16 0.00 0.12 -0.07 -0.00 0.03 -0.16 0.00 0.10 -0.05 -0.00 0.06 0.09 -0.01 0.01 0.06 0.01 0.04 0.47 -0.13 0.40 0.18 0.05 -0.12 -0.19 0.09 -0.21 -0.31 -0.01 -0.04 0.15 -0.02 -0.13 0.06 0.00 0.06 0.11 -0.01 -0.05 0.14 0.00 0.02 -0.09 0.02 -0.01 0.02 -0.03 0.01 -0.10 -0.01 0.05 -0.14 0.15 -0.09 0.26 -0.03 -0.01 0.03 0.04 -0.03 0.12 -0.12 -0.00 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-0.000001779 -0.000000696 0.000000932 -0.000000582 -0.000002326 -0.000000388 0.000000713 -0.000001688 -0.000001218 0.000000542 0.000001467 -0.000001600 0.000000703 0.000001916 -0.000000741 0.000000166 -0.000000316 -0.000001219 0.000001080 0.000000450 -0.000001363 0.000000649 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 72 C1[X(C10H16)] RCCSD(T) GTBas1 SP #P Geom=AllCheck Guess=TCheck SCRF=Check Test CCSD(T,E4T,FrzG4)/GTBas1 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; ? Redundant internal coordinates found in file. (old form). 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 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 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/23G4.chk" GTBas1 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 182 344 182 38 38 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 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. One-electron integral symmetry used in STVInt NBasis= 182 RedAO= T EigKep= 2.39D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 1 Closed 1 1 1 -387.911218933674 -387.962909362607 -0.051690428933 -387.965325944640 -0.002416582033 -387.965721684758 -0.000395740118 -387.965748101420 -0.000026416662 -387.965751511617 -0.000003410198 -387.965751656448 -0.000000144831 -387.965751675172 -0.000000018724 -387.965751678237 -0.000000003065 -387.965751678780 -0.000000000543 -387.965751678819 -0.000000000039 -387.965751678811 0.000000000008 -387.965751679 12 3.874548467928e+02 -1.964496321779e+03 6.578619134290e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1342105796 LenY= 1342072231 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. Fock matrices will be formed incrementally for 20 cycles. 0.5621832617e-01 0.3369401985e+00 0.5621832617e-01 -0.1599553405e+00 -0.9740544825e+00 -0.1599553405e+00 0.1203900681e+01 -0.1293965163e+01 -0.38925971684231e+03 (Enter /private/chem/g16E01/g16/l913.exe) CIDS: MDV= 1342177280. Frozen-core window: NFC= 10 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=280958137. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. CIDS: In Core Option IDoMem= 1. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. MP4(R+Q)= 0.26222555D-01 T4(AAA)= -0.17556996D-02 T4(AAB)= -0.23159495D-01 Time for triples= 7463.90 seconds. MP4(T)= -0.49830388D-01 Maximum subspace dimension= 5 A-vector RMS= 2.0236632D-03 Max= 8.5364055D-03 conv= 1.00D-05. RLE energy= -1.3478363871 E3= -0.78528577D-01 EUMP3= -0.38933824542D+03 E4(DQ)= -0.67815748D-02 UMP4(DQ)= -0.38934502699D+03 E4(SDQ)= -0.18804722D-01 UMP4(SDQ)= -0.38935705014D+03 E4(SDTQ)= -0.68635110D-01 UMP4(SDTQ)= -0.38940688053D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.3456835 E(Corr)= -389.31143518 NORM(A)= 0.12257052D+01 Produce multiple copies of IABC intergrals Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 2.8146789D-04 Max= 7.5059105D-03 conv= 1.00D-05. RLE energy= -1.3906392531 DE(Corr)= -1.3830598 E(CORR)= -389.34881153 Delta=-3.74D-02 NORM(A)= 0.12440265D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.8414123D-04 Max= 2.3239519D-03 conv= 1.00D-05. RLE energy= -1.3925325699 DE(Corr)= -1.3899655 E(CORR)= -389.35571716 Delta=-6.91D-03 NORM(A)= 0.12474119D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 5.8048510D-05 Max= 1.0225338D-03 conv= 1.00D-05. RLE energy= -1.3931009925 DE(Corr)= -1.3928360 E(CORR)= -389.35858764 Delta=-2.87D-03 NORM(A)= 0.12483485D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.8948485D-05 Max= 2.8595276D-04 conv= 1.00D-05. RLE energy= -1.3932220674 DE(Corr)= -1.3931491 E(CORR)= -389.35890079 Delta=-3.13D-04 NORM(A)= 0.12485557D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 8.0130426D-06 Max= 1.3028377D-04 conv= 1.00D-05. RLE energy= -1.3931646503 DE(Corr)= -1.3931868 E(CORR)= -389.35893850 Delta=-3.77D-05 NORM(A)= 0.12485585D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 2.4759476D-06 Max= 2.8072653D-05 conv= 1.00D-05. RLE energy= -1.3931774996 DE(Corr)= -1.3931852 E(CORR)= -389.35893689 Delta= 1.61D-06 NORM(A)= 0.12485655D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.1626832D-06 Max= 2.6752786D-05 conv= 1.00D-05. RLE energy= -1.3931819492 DE(Corr)= -1.3931826 E(CORR)= -389.35893427 Delta= 2.61D-06 NORM(A)= 0.12485682D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 3.7734477D-07 Max= 5.8028365D-06 conv= 1.00D-05. RLE energy= -1.3931833927 DE(Corr)= -1.3931835 E(CORR)= -389.35893523 Delta=-9.53D-07 NORM(A)= 0.12485693D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.4974147D-07 Max= 3.7309274D-06 conv= 1.00D-05. RLE energy= -1.3931842777 DE(Corr)= -1.3931841 E(CORR)= -389.35893575 Delta=-5.24D-07 NORM(A)= 0.12485701D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 6.0735067D-08 Max= 9.7151621D-07 conv= 1.00D-05. RLE energy= -1.3931845507 DE(Corr)= -1.3931844 E(CORR)= -389.35893611 Delta=-3.58D-07 NORM(A)= 0.12485704D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.7491534D-08 Max= 3.7854878D-07 conv= 1.00D-05. RLE energy= -1.3931846668 DE(Corr)= -1.3931846 E(CORR)= -389.35893629 Delta=-1.81D-07 NORM(A)= 0.12485705D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 7.4935953D-09 Max= 1.3574848D-07 conv= 1.00D-05. RLE energy= -1.3931846953 DE(Corr)= -1.3931847 E(CORR)= -389.35893635 Delta=-6.15D-08 NORM(A)= 0.12485706D+01 CI/CC converged in 13 iterations to DelEn=-6.15D-08 Conv= 1.00D-07 ErrA1= 7.49D-09 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -389.35893635 Largest amplitude= 7.55D-02 T4(AAA)= -0.13814944D-02 T4(AAB)= -0.24960587D-01 T5(AAA)= 0.60107368D-04 T5(AAB)= 0.86944635D-03 Time for triples= 11288.95 seconds. T4(CCSD)= -0.52684163D-01 T5(CCSD)= 0.18591074D-02 CCSD(T)= -0.38940976141D+03 Discarding MO integrals. PT25788.100S 2019-02-16T20:24:34.000+01:00 -11.23492 -11.23126 -11.23086 -11.22367 -11.22297 -11.22258 -11.22008 -11.21979 -11.20980 -11.20977 -1.13385 -1.08189 -1.01290 -1.00667 -0.92811 -0.91053 -0.83811 -0.80633 -0.72045 -0.70807 -0.64530 -0.62083 -0.61723 -0.59151 -0.58835 -0.57583 -0.55634 -0.54752 -0.53112 -0.51933 -0.50284 -0.49191 -0.47569 -0.46546 -0.44089 -0.43227 -0.34370 -0.34011 0.17971 0.18825 0.23770 0.25209 0.26025 0.27452 0.28499 0.29699 0.29939 0.31026 0.31375 0.32411 0.32945 0.33646 0.34955 0.36367 0.37639 0.38586 0.40919 0.41887 0.43449 0.44274 0.46156 0.47560 0.51134 0.52280 0.55748 0.57197 0.70874 0.71894 0.73628 0.74702 0.75224 0.76418 0.77387 0.80781 0.80994 0.84266 0.87403 0.88588 0.89833 0.91373 0.92102 0.93135 0.93758 0.97455 0.98921 1.01639 1.02398 1.02579 1.05500 1.08737 1.10574 1.11672 1.11973 1.13069 1.14357 1.15070 1.15973 1.16469 1.17634 1.18714 1.20079 1.20372 1.21936 1.22539 1.24194 1.25323 1.27129 1.29125 1.30523 1.33451 1.37650 1.43317 1.44146 1.45220 1.51057 1.55089 1.57526 1.63156 1.65600 1.68569 1.71675 1.80525 1.82923 1.83833 1.93186 1.96053 1.97443 2.01206 2.06675 2.10465 2.10916 2.15659 2.16687 2.18875 2.20956 2.22285 2.25825 2.27450 2.29199 2.30308 2.32361 2.35135 2.35343 2.38476 2.39347 2.43556 2.45983 2.50802 2.53723 2.57156 2.63484 2.64114 2.65789 2.67388 2.71238 2.72125 2.73557 2.75987 2.79283 2.81730 2.82818 2.84065 2.91889 2.95224 2.99734 3.04299 3.06303 3.11900 3.26034 3.29277 3.34663 3.36443 4.54485 4.56839 4.60660 4.65301 4.70453 4.75360 4.89917 4.99540 5.01652 5.07944 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 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 -0.195904 0.121955 -0.345928 -0.312364 -0.453519 0.117335 -0.512313 -0.448528 -0.347659 -0.316097 0.157254 0.163465 0.174302 0.169503 0.165471 0.168335 0.168371 0.173213 0.167714 0.166412 0.169293 0.176203 0.174109 0.163499 0.163703 0.172175 -0.00000 -0.2972 -0.3230 0.3598 0.5675 -65.5680 -62.6109 -65.0296 1.2981 -0.8541 -0.3504 -1.1651 1.7919 -0.6268 1.2981 -0.8541 -0.3504 -10.6752 -0.3292 4.5846 3.8423 0.1524 -7.0788 -0.4844 -0.2405 -2.4122 4.2088 -1813.1986 -477.7811 -218.4802 12.9279 -13.8329 5.5742 0.0088 -3.1919 -0.8906 -380.5903 -350.9748 -115.0648 -0.2664 0.9111 -4.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VOLTA01 EFRATP 2019-02-16T00:00:00.000+01:00 0 ? 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-387.9657517 MP2=-389.2597168 MP3=-389.3382454 MP4D=-389.3712495 MP4DQ=-389.345027 MP4SDTQ=-389.4068805 MP4SDQ=-389.3570501 CCSD=-389.3589364 CCSD(T)=-389.4097614 RMSD=4.284e-09 PG=C01 [X(C10H16)] @ 0 0.031052208 0.0302077169 -0.0010811654 0 -0.0048601012 0.0050501814 2.9578841898 0 1.3048832074 0.1108549279 2.2152174659 0 1.1160980296 0.7584418401 0.829107942 0 -0.1850839112 0.4912507305 4.1840696222 0 -0.0785762807 0.6080277222 -1.402536617 0 1.0355512074 0.2292331114 -2.3483425905 0 -1.078842564 1.3935134952 -1.8025543985 0 -1.1028955374 -0.6655324456 2.1684148871 0 -1.2860744272 0.0026202742 0.7911894849 0 0.3666028124 -1.014026715 -0.1134225291 0 1.7201563347 -0.8983378811 2.0713583218 0 2.0368982781 0.6740292223 2.8028050631 0 0.8161549222 1.8067947851 0.9517827872 0 2.0723208455 0.7628182095 0.295883031 0 0.6169017783 0.9819667903 4.7272917708 0 -1.1401679875 0.4124199169 4.6946106245 0 0.9038848429 0.6928167032 -3.329151619 0 2.0177827031 0.5284968384 -1.9637889502 0 1.07579391 -0.8588237714 -2.4880657784 0 -1.1096107292 1.7923572394 -2.8117033124 0 -1.9019118424 1.670921824 -1.154888827 0 -2.0433321072 -0.650647069 2.7281778201 0 -0.8422327428 -1.7232523277 2.0110772345 0 -1.6437915485 1.028015422 0.9464460819 0 -2.0583203534 -0.5214005035 0.2179894779 Gaussian 16 72 C1[X(C10H16)] RMP4SDTQ GTBas2 SP #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4=FrzG4/GTBas2 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; ? Redundant internal coordinates found in file. (old form). 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 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 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/23G4.chk" GTBas2 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 222 384 222 38 38 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 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. One-electron integral symmetry used in STVInt NBasis= 222 RedAO= T EigKep= 7.56D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 1 Closed 1 1 1 -387.965751678815 -387.973247905185 -0.007496226371 -387.973926405304 -0.000678500119 -387.973969018899 -0.000042613595 -387.973973769034 -0.000004750135 -387.973974200812 -0.000000431778 -387.973974228462 -0.000000027651 -387.973974233815 -0.000000005353 -387.973974234470 -0.000000000655 -387.973974234536 -0.000000000066 -387.973974234545 -0.000000000009 -387.973974234551 -0.000000000006 -387.973974235 12 3.874468568964e+02 -1.964145401699e+03 6.575107606902e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1342072546 LenY= 1342022821 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. Fock matrices will be formed incrementally for 20 cycles. 0.5800223057e-01 0.3423816135e+00 0.5800223057e-01 -0.1623027222e+00 -0.9826005403e+00 -0.1623027222e+00 0.1207636566e+01 -0.1307205985e+01 -0.38928118021927e+03 (Enter /private/chem/g16E01/g16/l913.exe) CIDS: MDV= 1342177280. Frozen-core window: NFC= 10 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=618295195. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. CIDS: In Core Option IDoMem= 1. MP4(SDTQ) ========= Produce multiple copies of IABC intergrals DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. MP4(D)= -0.33338061D-01 MP4(S)= -0.12596763D-01 MP4(R+Q)= 0.27134094D-01 T4(AAA)= -0.18785832D-02 T4(AAB)= -0.24208506D-01 Time for triples= 18781.47 seconds. MP4(T)= -0.52174179D-01 E3= -0.77245366D-01 EUMP3= -0.38935842558D+03 E4(DQ)= -0.62039667D-02 UMP4(DQ)= -0.38936462955D+03 E4(SDQ)= -0.18800730D-01 UMP4(SDQ)= -0.38937722631D+03 E4(SDTQ)= -0.70974909D-01 UMP4(SDTQ)= -0.38942940049D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.38892327797D+03 E(CISD,4)= -0.38880515539D+03 Largest amplitude= 1.56D-02 Discarding MO integrals. PT20226.700S 2019-02-16T20:45:43.000+01:00 -11.24222 -11.23894 -11.23559 -11.22822 -11.22756 -11.22672 -11.22412 -11.22368 -11.21634 -11.21596 -1.13880 -1.08771 -1.01830 -1.01080 -0.93280 -0.91588 -0.84233 -0.81081 -0.72506 -0.71265 -0.65023 -0.62567 -0.62197 -0.59620 -0.59229 -0.57984 -0.56077 -0.55151 -0.53494 -0.52356 -0.50764 -0.49606 -0.47974 -0.46945 -0.44543 -0.43658 -0.34779 -0.34433 0.06849 0.07909 0.08102 0.08641 0.09546 0.09794 0.10536 0.10795 0.11293 0.11678 0.11943 0.13010 0.13634 0.14081 0.15802 0.16422 0.16770 0.17133 0.17894 0.18637 0.19059 0.20776 0.21553 0.22292 0.22933 0.23691 0.24103 0.24743 0.25632 0.25798 0.26219 0.27227 0.27723 0.28801 0.29370 0.30021 0.30076 0.30884 0.31725 0.32167 0.32529 0.34236 0.36876 0.37172 0.38266 0.38923 0.39686 0.40633 0.41626 0.43238 0.43396 0.44017 0.44261 0.45254 0.46093 0.48136 0.49117 0.50010 0.51211 0.52638 0.54466 0.55490 0.56417 0.59801 0.60598 0.61661 0.63653 0.64643 0.85344 0.86453 0.87738 0.88538 0.89964 0.91758 0.92972 0.93387 0.93974 0.95235 0.96215 0.96780 0.98518 1.00255 1.02005 1.02754 1.04411 1.05891 1.08548 1.09004 1.10069 1.12323 1.12812 1.15495 1.17984 1.19160 1.19931 1.22354 1.23821 1.25311 1.27194 1.27783 1.28260 1.30301 1.32310 1.32842 1.35085 1.36697 1.38046 1.38342 1.41798 1.42230 1.43469 1.44983 1.47008 1.47534 1.51522 1.52927 1.54295 1.57322 1.61157 1.65466 1.67757 1.70210 1.73711 1.81079 1.84954 1.87626 1.94333 1.98011 1.98741 2.04854 2.07972 2.11122 2.14465 2.16921 2.18460 2.21404 2.22677 2.24672 2.26991 2.29841 2.31680 2.33229 2.36093 2.38119 2.38948 2.39485 2.41466 2.47162 2.49408 2.53508 2.56515 2.59668 2.66968 2.67457 2.68548 2.70294 2.73081 2.75587 2.76893 2.79274 2.82105 2.83448 2.84790 2.85290 2.94113 2.99284 3.02739 3.07569 3.08333 3.16394 3.26953 3.30841 3.36192 3.37143 4.62771 4.69532 4.71067 4.72892 4.77070 4.81012 4.95361 5.05309 5.10272 5.14383 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 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 -0.258177 0.570016 -0.590989 -0.438813 -0.662498 0.594019 -0.809234 -0.569777 -0.601225 -0.464583 0.199250 0.208183 0.202035 0.218055 0.191394 0.193131 0.193061 0.202864 0.195195 0.202906 0.198321 0.198469 0.202884 0.207152 0.207781 0.210582 -0.00000 -0.3278 -0.3797 0.4595 0.6803 -66.9914 -63.3808 -66.2860 1.5253 -0.9469 -0.3460 -1.4387 2.1719 -0.7332 1.5253 -0.9469 -0.3460 -12.7028 -1.0456 6.4018 4.4232 -0.1921 -7.8130 -0.7632 -0.4999 -2.5655 4.9263 -1860.4358 -488.9640 -230.6641 17.7254 -18.2079 7.8685 -0.3810 -3.6922 -0.1449 -390.1268 -362.1102 -118.3220 -0.2606 1.8190 -4.7843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VOLTA01 EFRATP 2019-02-16T00:00:00.000+01:00 0 ? 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-387.9739742 MP2=-389.2811802 MP3=-389.3584256 MP4D=-389.3917636 MP4DQ=-389.3646296 MP4SDQ=-389.3772263 MP4SDTQ=-389.4294005 RMSD=7.502e-09 PG=C01 [X(C10H16)] @ 0 0.031052208 0.0302077169 -0.0010811654 0 -0.0048601012 0.0050501814 2.9578841898 0 1.3048832074 0.1108549279 2.2152174659 0 1.1160980296 0.7584418401 0.829107942 0 -0.1850839112 0.4912507305 4.1840696222 0 -0.0785762807 0.6080277222 -1.402536617 0 1.0355512074 0.2292331114 -2.3483425905 0 -1.078842564 1.3935134952 -1.8025543985 0 -1.1028955374 -0.6655324456 2.1684148871 0 -1.2860744272 0.0026202742 0.7911894849 0 0.3666028124 -1.014026715 -0.1134225291 0 1.7201563347 -0.8983378811 2.0713583218 0 2.0368982781 0.6740292223 2.8028050631 0 0.8161549222 1.8067947851 0.9517827872 0 2.0723208455 0.7628182095 0.295883031 0 0.6169017783 0.9819667903 4.7272917708 0 -1.1401679875 0.4124199169 4.6946106245 0 0.9038848429 0.6928167032 -3.329151619 0 2.0177827031 0.5284968384 -1.9637889502 0 1.07579391 -0.8588237714 -2.4880657784 0 -1.1096107292 1.7923572394 -2.8117033124 0 -1.9019118424 1.670921824 -1.154888827 0 -2.0433321072 -0.650647069 2.7281778201 0 -0.8422327428 -1.7232523277 2.0110772345 0 -1.6437915485 1.028015422 0.9464460819 0 -2.0583203534 -0.5214005035 0.2179894779 Gaussian 16 72 C1[X(C10H16)] RMP4SDTQ GTBas3 SP #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP4=FrzG4/GTBas3 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; ? Redundant internal coordinates found in file. (old form). 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 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 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/23G4.chk" GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 360 552 390 38 38 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 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. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 5.38D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 1 Closed 1 1 1 -387.962446795688 -388.010917216621 -0.048470420933 -388.011526264205 -0.000609047584 -388.011553462039 -0.000027197833 -388.011558072318 -0.000004610279 -388.011558463988 -0.000000391670 -388.011558513806 -0.000000049818 -388.011558514850 -0.000000001045 -388.011558515041 -0.000000000191 -388.011558515052 -0.000000000010 -388.011558515 10 3.870802780261e+02 -1.964292012304e+03 6.579863658848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341863054 LenY= 1341710513 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. Fock matrices will be formed incrementally for 20 cycles. 0.6486158885e-01 0.3903517477e+00 0.6486158885e-01 -0.1868133693e+00 -0.1215708109e+01 -0.1868133693e+00 0.1232913186e+01 -0.1589334848e+01 -0.38960089336284e+03 (Enter /private/chem/g16E01/g16/l913.exe) CIDS: MDV= 1342177280. Frozen-core window: NFC= 10 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration. Using DD4RQ for 2nd and later iterations. Two-electron integrals replicated using symmetry. CIDS: In Core Option IDoMem= 1. MP4(SDTQ) ========= Produce multiple copies of IABC intergrals DD1Dir will call FoFJK 5 times, MxPair= 164 NAB= 406 NAA= 0 NBB= 0 NumPrc= 16. DD1Dir: Pass 1 NRAB= 82 NRAA= 0 NRBB= 0 NR= 164. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 164 IRICut= 205 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 164 NMatS0= 0 NMatT0= 82 NMatD0= 164 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 89.86% of shell-pairs survive, threshold= 0.20 IRatSp=90. DD1Dir: Pass 2 NRAB= 82 NRAA= 0 NRBB= 0 NR= 164. DD1Dir: Pass 3 NRAB= 82 NRAA= 0 NRBB= 0 NR= 164. DD1Dir: Pass 4 NRAB= 82 NRAA= 0 NRBB= 0 NR= 164. DD1Dir: Pass 5 NRAB= 78 NRAA= 0 NRBB= 0 NR= 156. MP4(D)= -0.36892360D-01 MP4(S)= -0.11345426D-01 MP4(R+Q)= 0.40721015D-01 T4(AAA)= -0.25579864D-02 T4(AAB)= -0.32574936D-01 Time for triples= 178501.56 seconds. MP4(T)= -0.70265845D-01 E3= -0.88141310D-01 EUMP3= -0.38968903467D+03 E4(DQ)= 0.38286557D-02 UMP4(DQ)= -0.38968520602D+03 E4(SDQ)= -0.75167699D-02 UMP4(SDQ)= -0.38969655144D+03 E4(SDTQ)= -0.77782615D-01 UMP4(SDTQ)= -0.38976681729D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.38911510685D+03 E(CISD,4)= -0.38891069926D+03 Largest amplitude= 5.09D-02 Discarding MO integrals. PT191107.500S 2019-02-17T00:05:39.000+01:00 -11.23612 -11.23321 -11.23238 -11.22660 -11.22580 -11.22549 -11.22315 -11.22274 -11.21045 -11.21037 -1.13193 -1.07993 -1.01093 -1.00504 -0.92642 -0.90849 -0.83638 -0.80446 -0.71813 -0.70575 -0.64253 -0.61816 -0.61463 -0.58888 -0.58605 -0.57358 -0.55371 -0.54527 -0.52846 -0.51663 -0.49996 -0.48946 -0.47330 -0.46364 -0.43839 -0.42985 -0.34342 -0.33981 0.18046 0.18900 0.23555 0.24969 0.25804 0.27117 0.28353 0.29440 0.29871 0.30905 0.31053 0.32064 0.32659 0.33290 0.34746 0.36152 0.37155 0.37669 0.39895 0.40297 0.42187 0.42783 0.44751 0.46279 0.49616 0.50121 0.52623 0.54933 0.63211 0.63920 0.65666 0.68214 0.69145 0.69631 0.70712 0.71692 0.72297 0.74880 0.76378 0.77044 0.78782 0.79099 0.80953 0.83070 0.83248 0.85245 0.85712 0.87840 0.88350 0.89896 0.91201 0.92993 0.95137 0.95772 0.96691 0.97115 0.97769 0.98278 0.99645 1.00782 1.01765 1.02037 1.02794 1.03354 1.04830 1.05196 1.05672 1.06779 1.08298 1.08694 1.11412 1.12077 1.13205 1.13344 1.14660 1.16892 1.21699 1.23847 1.26228 1.26630 1.29406 1.31748 1.32183 1.34808 1.36570 1.39376 1.40864 1.43680 1.45038 1.50917 1.52466 1.54101 1.57022 1.58882 1.59962 1.62713 1.66508 1.67324 1.69836 1.71679 1.73045 1.75156 1.76606 1.77855 1.80802 1.84307 1.85191 1.86739 1.87267 1.91085 1.91524 1.93544 1.95312 1.97328 1.98343 2.00081 2.02650 2.05468 2.06982 2.07365 2.10293 2.11214 2.13190 2.14184 2.14737 2.17542 2.19622 2.24779 2.26118 2.26967 2.30022 2.30209 2.31907 2.36892 2.41419 2.43989 2.46718 2.52362 2.54516 2.54784 2.56335 2.56563 2.57411 2.58544 2.63336 2.65314 2.66470 2.69724 2.70100 2.74657 2.75466 2.77281 2.80886 2.84082 2.85477 2.89347 2.95603 2.99527 3.00900 3.03152 3.06396 3.07407 3.09444 3.10485 3.12523 3.13828 3.15724 3.16667 3.17963 3.19077 3.19709 3.22071 3.23767 3.25000 3.25786 3.26277 3.28136 3.28841 3.29641 3.30999 3.32848 3.33829 3.34649 3.35823 3.37172 3.38057 3.39479 3.40467 3.43381 3.45241 3.48879 3.50476 3.55846 3.56604 3.59243 3.60686 3.62067 3.63162 3.64735 3.66172 3.68975 3.69752 3.70322 3.73080 3.73263 3.75418 3.76724 3.77260 3.79462 3.82316 3.82794 3.84126 3.85307 3.90356 3.91996 3.93750 3.95600 3.98123 3.99301 3.99813 4.01902 4.04250 4.06020 4.08713 4.10624 4.11387 4.14691 4.15777 4.16499 4.17450 4.20678 4.21380 4.27013 4.29632 4.32318 4.33770 4.34791 4.38054 4.41560 4.42357 4.51912 4.53967 4.55163 4.58368 4.61521 4.65290 4.67761 4.69099 4.73494 4.76499 4.79611 4.80997 4.84435 4.86902 4.87894 4.90265 4.92352 4.93183 4.94143 4.98171 4.98885 4.99998 5.01078 5.02319 5.03698 5.06046 5.07241 5.08083 5.10889 5.11505 5.13413 5.14255 5.17463 5.18922 5.20119 5.21390 5.22031 5.22604 5.23474 5.25807 5.27665 5.28289 5.30066 5.32143 5.33253 5.36031 5.37629 5.40599 5.41737 5.46904 5.49513 5.55968 5.59906 5.68123 5.72011 5.77960 5.78976 5.80951 5.85122 5.87694 5.90623 5.95241 5.96102 5.99688 6.01039 6.06599 6.11238 6.14682 6.34463 6.53750 6.64634 6.81062 10.76228 10.85314 11.76149 12.00217 12.39477 12.49734 12.79531 12.92081 13.35241 13.44913 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 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 -0.107453 0.228636 -0.286082 -0.254552 -0.451008 0.201489 -0.457858 -0.434861 -0.287406 -0.257289 0.108146 0.124848 0.130896 0.132428 0.125030 0.135569 0.135657 0.142589 0.139695 0.138323 0.136437 0.141243 0.130735 0.124733 0.129470 0.130587 -0.00000 -0.3170 -0.3491 0.4049 0.6216 -65.4598 -62.2615 -64.4145 1.3012 -0.8192 -0.3364 -1.4145 1.7837 -0.3692 1.3012 -0.8192 -0.3364 -11.3323 -0.5458 4.8602 3.9158 0.0081 -6.3443 -0.5105 -0.3767 -2.2888 3.8798 -1808.7507 -475.0995 -215.5988 12.1834 -11.8808 5.9942 0.2095 -3.3131 -1.0197 -379.0261 -348.8911 -114.3836 0.4201 0.5682 -4.5468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VOLTA01 EFRATP 2019-02-17T00:00:00.000+01:00 0 ? 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.0115585 MP2=-389.6008934 MP3=-389.6890347 MP4D=-389.725927 MP4DQ=-389.685206 MP4SDQ=-389.6965514 MP4SDTQ=-389.7668173 RMSD=6.029e-09 PG=C01 [X(C10H16)] @ 0 0.031052208 0.0302077169 -0.0010811654 0 -0.0048601012 0.0050501814 2.9578841898 0 1.3048832074 0.1108549279 2.2152174659 0 1.1160980296 0.7584418401 0.829107942 0 -0.1850839112 0.4912507305 4.1840696222 0 -0.0785762807 0.6080277222 -1.402536617 0 1.0355512074 0.2292331114 -2.3483425905 0 -1.078842564 1.3935134952 -1.8025543985 0 -1.1028955374 -0.6655324456 2.1684148871 0 -1.2860744272 0.0026202742 0.7911894849 0 0.3666028124 -1.014026715 -0.1134225291 0 1.7201563347 -0.8983378811 2.0713583218 0 2.0368982781 0.6740292223 2.8028050631 0 0.8161549222 1.8067947851 0.9517827872 0 2.0723208455 0.7628182095 0.295883031 0 0.6169017783 0.9819667903 4.7272917708 0 -1.1401679875 0.4124199169 4.6946106245 0 0.9038848429 0.6928167032 -3.329151619 0 2.0177827031 0.5284968384 -1.9637889502 0 1.07579391 -0.8588237714 -2.4880657784 0 -1.1096107292 1.7923572394 -2.8117033124 0 -1.9019118424 1.670921824 -1.154888827 0 -2.0433321072 -0.650647069 2.7281778201 0 -0.8422327428 -1.7232523277 2.0110772345 0 -1.6437915485 1.028015422 0.9464460819 0 -2.0583203534 -0.5214005035 0.2179894779 Gaussian 16 72 C1[X(C10H16)] RMP2-Full GTlargeXP SP #P Geom=AllCheck Guess=TCheck SCRF=Check Test MP2=Full/GTLargeXP 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; ? Redundant internal coordinates found in file. (old form). 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 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 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/23G4.chk" GTlargeXP (5D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 630 862 700 38 38 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 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. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.72D-06 NBF= 630 NBsUse= 630 1.00D-06 EigRej= -1.00D+00 NBFU= 630 1 Closed 1 1 1 -388.040030729368 -388.089262247071 -0.049231517703 -388.090549081236 -0.001286834166 -388.090652543842 -0.000103462605 -388.090667150369 -0.000014606527 -388.090669625500 -0.000002475131 -388.090669815949 -0.000000190448 -388.090669844909 -0.000000028961 -388.090669847429 -0.000000002520 -388.090669847977 -0.000000000548 -388.090669847955 0.000000000022 -388.090669847988 -0.000000000033 -388.090669848 12 3.876431742044e+02 -1.964791440727e+03 6.578437867961e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341180066 LenY= 1340689366 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. Fock matrices will be formed incrementally for 20 cycles. 0.6923522169e-01 0.4163916891e+00 0.6923522169e-01 -0.2168351403e+00 -0.1673719618e+01 -0.2168351403e+00 0.1246941110e+01 -0.2107389899e+01 -0.39019805974702e+03 PT40494S 2019-02-17T00:49:44.000+01:00 -11.23602 -11.23268 -11.23063 -11.22340 -11.22254 -11.22200 -11.21910 -11.21897 -11.20827 -11.20790 -1.13608 -1.08515 -1.01577 -1.00839 -0.93068 -0.91350 -0.84024 -0.80871 -0.72284 -0.71049 -0.64822 -0.62369 -0.62001 -0.59435 -0.59046 -0.57818 -0.55881 -0.54991 -0.53284 -0.52162 -0.50567 -0.49432 -0.47808 -0.46837 -0.44392 -0.43511 -0.34847 -0.34497 0.03902 0.04830 0.05051 0.05235 0.06385 0.06563 0.07121 0.07279 0.07631 0.08746 0.09091 0.09913 0.10413 0.10663 0.11617 0.12156 0.12519 0.13368 0.14077 0.14946 0.16465 0.17122 0.17425 0.17769 0.18082 0.18842 0.18963 0.19325 0.19704 0.19903 0.20006 0.20189 0.20671 0.20891 0.21544 0.21724 0.22152 0.22393 0.23102 0.23237 0.23751 0.24010 0.24269 0.24844 0.25195 0.26118 0.26404 0.27234 0.27363 0.28036 0.28096 0.28791 0.29760 0.30091 0.31492 0.31739 0.32942 0.33622 0.34625 0.35784 0.36180 0.37688 0.37953 0.38197 0.39332 0.39661 0.40341 0.40589 0.41535 0.41641 0.42268 0.42889 0.43560 0.44592 0.45145 0.46034 0.46558 0.47520 0.47809 0.48300 0.50020 0.50791 0.52232 0.52391 0.52706 0.53776 0.54752 0.55268 0.55594 0.56782 0.57116 0.57488 0.57952 0.58722 0.59122 0.60783 0.61065 0.61457 0.62599 0.62875 0.64500 0.66304 0.66560 0.67771 0.68857 0.69323 0.70565 0.71199 0.71837 0.72108 0.73481 0.74124 0.75664 0.76272 0.76412 0.77402 0.78140 0.78410 0.79469 0.79830 0.80237 0.80586 0.81729 0.82670 0.82852 0.83872 0.84702 0.85673 0.86346 0.87398 0.88488 0.89526 0.89663 0.90300 0.91185 0.91457 0.92182 0.92862 0.93665 0.94141 0.94557 0.95240 0.96280 0.96422 0.97666 0.98911 0.99153 0.99722 1.00347 1.02921 1.03952 1.04945 1.07690 1.08043 1.08444 1.08894 1.09493 1.11101 1.11446 1.13735 1.15084 1.17808 1.20615 1.21477 1.21594 1.23044 1.23491 1.24778 1.26170 1.27873 1.28251 1.30118 1.30450 1.30784 1.31993 1.32724 1.33816 1.34835 1.35650 1.36040 1.37538 1.37808 1.38530 1.38985 1.40842 1.41627 1.41734 1.42906 1.43135 1.44611 1.45444 1.46384 1.47141 1.48389 1.48881 1.49833 1.51485 1.52509 1.54257 1.55720 1.56769 1.57442 1.58720 1.59335 1.60621 1.60774 1.61538 1.61819 1.63645 1.64688 1.64809 1.64980 1.65579 1.67902 1.69102 1.70517 1.72505 1.72988 1.73980 1.75057 1.75659 1.77367 1.78265 1.78675 1.79700 1.80513 1.81675 1.81838 1.82689 1.84283 1.84444 1.86499 1.86962 1.91110 1.91298 1.95134 1.96163 1.97476 1.98966 2.00367 2.00833 2.03134 2.07128 2.09258 2.09728 2.10053 2.11292 2.13697 2.16207 2.17167 2.17760 2.18801 2.22199 2.23760 2.25260 2.25960 2.29943 2.30594 2.32047 2.33979 2.35024 2.36596 2.38102 2.39815 2.42386 2.45214 2.46359 2.47156 2.49192 2.49624 2.50893 2.55138 2.56248 2.57984 2.59598 2.60965 2.64006 2.64960 2.67818 2.71565 2.73569 2.75548 2.78473 2.80151 2.84425 2.85328 2.88790 2.91777 3.05358 3.08313 3.08540 3.10210 3.11071 3.13893 3.14499 3.15421 3.15939 3.17644 3.18245 3.19464 3.19646 3.20941 3.22931 3.23680 3.26579 3.26956 3.28217 3.28913 3.29283 3.30676 3.31305 3.34321 3.35371 3.36233 3.37392 3.40589 3.41001 3.42358 3.45654 3.46552 3.46872 3.48887 3.49509 3.51493 3.51813 3.54437 3.55622 3.57510 3.58621 3.60293 3.61136 3.62286 3.63358 3.63463 3.65204 3.65485 3.67023 3.69275 3.70278 3.71425 3.74211 3.76431 3.77886 3.78785 3.81427 3.82248 3.83432 3.85830 3.86420 3.88263 3.88658 3.90784 3.91839 3.92897 3.96106 3.98279 4.01873 4.02776 4.04385 4.05599 4.08201 4.10960 4.13435 4.16145 4.17731 4.22549 4.23038 4.25446 4.28027 4.30204 4.31871 4.34010 4.36032 4.36937 4.39643 4.41321 4.42336 4.44655 4.45714 4.50081 4.51363 4.53412 4.54707 4.56248 4.58103 4.63107 4.64756 4.65204 4.66070 4.67648 4.68998 4.69818 4.70784 4.71874 4.73996 4.74654 4.74773 4.77066 4.78216 4.78959 4.80382 4.81269 4.81974 4.85257 4.87651 4.89521 4.91085 4.92236 4.94883 4.95828 4.96996 4.99500 5.00932 5.01889 5.02312 5.05846 5.07472 5.08909 5.09522 5.12707 5.15016 5.16472 5.17906 5.18896 5.19760 5.21444 5.22543 5.25289 5.27598 5.33260 5.48079 5.50491 5.60937 5.73684 5.85876 5.91492 5.93424 5.94906 5.97053 5.97918 6.01831 6.07939 6.08661 6.13453 6.17313 6.20654 6.23339 6.24447 6.28489 6.30787 6.49756 6.50346 7.59210 7.61960 7.63491 7.66814 7.67661 7.71633 7.73255 7.74770 7.76206 7.77767 7.78313 7.78959 7.81908 7.86747 7.89990 7.92643 7.94432 7.98231 8.00703 8.00869 8.05158 8.06568 8.10407 8.13387 8.18489 8.24094 8.27812 8.30385 8.31885 8.33590 8.37496 8.40272 8.52291 8.53947 8.54635 8.57400 8.60383 8.63019 8.63240 8.73100 8.78743 8.79900 8.89688 8.95159 8.96923 9.05108 9.09092 9.11109 9.33617 9.43002 25.29344 25.36923 25.51667 25.55761 25.58389 25.65346 25.65933 25.67760 26.77609 26.79136 28.42177 28.45806 28.70171 28.70824 28.89141 28.97264 29.00099 29.04396 29.06481 29.07818 29.09887 29.11159 29.14429 29.15552 29.17251 29.18165 29.19156 29.23563 29.28201 29.30959 29.49925 29.51902 29.56780 29.65269 29.86021 29.94478 30.12769 30.20330 30.30621 30.32840 44.99776 45.01755 45.02400 45.02583 45.02935 45.04362 45.04820 45.05779 45.05932 45.06991 45.07146 45.08465 45.09374 45.09939 45.10728 45.11368 45.13282 45.13610 45.14390 45.15530 45.15708 45.16174 45.18096 45.19292 45.21122 45.22547 45.24295 45.24831 45.25781 45.26236 45.27735 45.28887 45.30667 45.31660 45.32664 45.33680 45.34744 45.35424 45.37060 45.39657 45.40238 45.41145 45.43636 45.47278 45.48535 45.50189 45.53133 45.54034 45.60015 45.62379 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 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 -0.592670 0.655844 -0.536396 -0.201405 -0.772535 0.726180 -0.450253 -0.450120 -0.493917 -0.204863 0.192956 0.160544 0.130388 0.189139 0.091922 0.136143 0.135845 0.118815 0.138259 0.143388 0.147014 0.150880 0.124387 0.157454 0.171278 0.131722 -0.00000 -0.3604 -0.4140 0.4943 0.7386 -66.7434 -62.9310 -65.6164 1.5625 -0.9442 -0.3550 -1.6464 2.1659 -0.5195 1.5625 -0.9442 -0.3550 -13.2787 -1.2808 6.6124 4.1449 -0.5110 -7.0465 -0.7887 -0.5889 -2.4271 4.6612 -1850.8114 -484.4643 -227.0230 17.7495 -17.0559 8.4236 0.1062 -3.8376 -0.4985 -387.3656 -359.2132 -117.3639 -0.1829 1.3695 -4.6804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VOLTA01 EFRATP 2019-02-17T00:00:00.000+01:00 0 ? 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.0906698 MP2=-390.1980597 RMSD=4.466e-09 PG=C01 [X(C10H16)] @ 0 0.031052208 0.0302077169 -0.0010811654 0 -0.0048601012 0.0050501814 2.9578841898 0 1.3048832074 0.1108549279 2.2152174659 0 1.1160980296 0.7584418401 0.829107942 0 -0.1850839112 0.4912507305 4.1840696222 0 -0.0785762807 0.6080277222 -1.402536617 0 1.0355512074 0.2292331114 -2.3483425905 0 -1.078842564 1.3935134952 -1.8025543985 0 -1.1028955374 -0.6655324456 2.1684148871 0 -1.2860744272 0.0026202742 0.7911894849 0 0.3666028124 -1.014026715 -0.1134225291 0 1.7201563347 -0.8983378811 2.0713583218 0 2.0368982781 0.6740292223 2.8028050631 0 0.8161549222 1.8067947851 0.9517827872 0 2.0723208455 0.7628182095 0.295883031 0 0.6169017783 0.9819667903 4.7272917708 0 -1.1401679875 0.4124199169 4.6946106245 0 0.9038848429 0.6928167032 -3.329151619 0 2.0177827031 0.5284968384 -1.9637889502 0 1.07579391 -0.8588237714 -2.4880657784 0 -1.1096107292 1.7923572394 -2.8117033124 0 -1.9019118424 1.670921824 -1.154888827 0 -2.0433321072 -0.650647069 2.7281778201 0 -0.8422327428 -1.7232523277 2.0110772345 0 -1.6437915485 1.028015422 0.9464460819 0 -2.0583203534 -0.5214005035 0.2179894779 Gaussian 16 72 C1[X(C10H16)] RHF GFHFB1 SP #P Geom=AllCheck Guess=TCheck SCRF=Check Test HF/GFHFB1 SCF=Tight 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; ? Redundant internal coordinates found in file. (old form). 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 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 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/23G4.chk" GFHFB1 (5D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 830 1218 996 38 38 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 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. One-electron integral symmetry used in STVInt NBasis= 830 RedAO= T EigKep= 1.36D-05 NBF= 830 NBsUse= 830 1.00D-06 EigRej= -1.00D+00 NBFU= 830 1 Closed 1 1 1 -388.114797852029 -388.120991654278 -0.006193802250 -388.121028932078 -0.000037277799 -388.121029288138 -0.000000356061 -388.121029353544 -0.000000065406 -388.121029359063 -0.000000005519 -388.121029359794 -0.000000000731 -388.121029359919 -0.000000000125 -388.121029360 8 3.876244181030e+02 -1.964831524651e+03 6.578722673093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1340169246 LenY= 1339176234 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. Fock matrices will be formed incrementally for 20 cycles. PT12926.600S 2019-02-17T01:03:16.000+01:00 -11.23621 -11.23283 -11.23115 -11.22394 -11.22306 -11.22260 -11.21966 -11.21955 -11.20848 -11.20812 -1.13581 -1.08478 -1.01544 -1.00818 -0.93046 -0.91323 -0.84008 -0.80856 -0.72269 -0.71038 -0.64811 -0.62362 -0.61996 -0.59428 -0.59044 -0.57813 -0.55876 -0.54989 -0.53276 -0.52153 -0.50555 -0.49427 -0.47803 -0.46834 -0.44381 -0.43501 -0.34854 -0.34504 0.03655 0.04481 0.04877 0.05060 0.06196 0.06568 0.07045 0.07588 0.07817 0.08840 0.09122 0.09551 0.09679 0.10528 0.11525 0.12002 0.12287 0.12517 0.12886 0.13648 0.14414 0.14586 0.15301 0.16467 0.17009 0.17196 0.17639 0.17887 0.18038 0.18502 0.18649 0.19101 0.19648 0.19776 0.20501 0.20720 0.21288 0.21443 0.22228 0.23420 0.24190 0.25229 0.26004 0.27128 0.27860 0.28330 0.29373 0.30058 0.30308 0.30494 0.31261 0.31634 0.33167 0.33282 0.35074 0.35702 0.36429 0.37038 0.37882 0.38548 0.38704 0.39031 0.40298 0.40657 0.41199 0.41893 0.42219 0.42779 0.42823 0.45049 0.45498 0.46072 0.46910 0.47995 0.48841 0.49206 0.49960 0.50459 0.51402 0.52570 0.54065 0.55332 0.55873 0.56092 0.56568 0.57029 0.57816 0.57981 0.58991 0.59534 0.60024 0.60592 0.61851 0.62823 0.63145 0.63467 0.63896 0.64602 0.64933 0.65691 0.66429 0.67376 0.67822 0.68467 0.68987 0.69971 0.71279 0.71630 0.72257 0.73169 0.73820 0.74654 0.75146 0.75890 0.77160 0.77611 0.79056 0.79213 0.80260 0.80868 0.81254 0.82956 0.84139 0.85301 0.86137 0.86731 0.88095 0.89376 0.91456 0.92069 0.93811 0.95031 0.95339 0.96848 0.97513 0.98289 0.99004 0.99609 1.00273 1.01207 1.02630 1.03210 1.03456 1.04670 1.06008 1.06753 1.07730 1.08312 1.08954 1.09867 1.11016 1.11170 1.11987 1.12534 1.13972 1.14346 1.15176 1.15635 1.18140 1.18733 1.19191 1.19795 1.21104 1.23282 1.24120 1.25355 1.26041 1.26485 1.27285 1.29167 1.29766 1.30397 1.31386 1.33152 1.33749 1.34766 1.35768 1.36905 1.38153 1.38920 1.40724 1.41094 1.42142 1.44704 1.45689 1.47198 1.49018 1.50304 1.50748 1.51858 1.54394 1.54584 1.55560 1.56893 1.59346 1.60422 1.61029 1.62435 1.62852 1.63274 1.63802 1.64803 1.65275 1.66530 1.67880 1.68250 1.69384 1.70459 1.70496 1.71788 1.72698 1.73189 1.75036 1.75292 1.76184 1.77079 1.77495 1.78446 1.78833 1.79231 1.79616 1.80344 1.81258 1.81839 1.83341 1.84202 1.84766 1.85131 1.85994 1.87786 1.88695 1.90021 1.90994 1.91488 1.92175 1.94190 1.95650 1.95797 1.96099 1.97233 1.98380 2.00420 2.00635 2.01773 2.03538 2.03860 2.05930 2.05960 2.07496 2.08722 2.08919 2.09031 2.11003 2.12513 2.12965 2.13310 2.13637 2.14436 2.15588 2.15761 2.16309 2.17189 2.18112 2.18480 2.20141 2.20491 2.21903 2.22064 2.22891 2.23101 2.23878 2.24427 2.25983 2.26905 2.27545 2.29453 2.29587 2.30398 2.31445 2.32844 2.33093 2.34323 2.35119 2.35683 2.37522 2.38399 2.39149 2.39639 2.40899 2.41943 2.42078 2.43182 2.43692 2.45528 2.46815 2.46984 2.48643 2.49632 2.50553 2.51741 2.52096 2.52980 2.54183 2.55666 2.56573 2.57551 2.57784 2.58656 2.60196 2.60696 2.62058 2.63962 2.66067 2.67820 2.68128 2.68867 2.71064 2.72330 2.73661 2.74720 2.75167 2.77213 2.78928 2.79286 2.80547 2.81601 2.82490 2.85635 2.87446 2.89404 2.89630 2.90921 2.92283 2.93919 2.96780 2.98753 3.01380 3.01943 3.03027 3.05936 3.06129 3.07867 3.09191 3.10373 3.12870 3.13910 3.16089 3.17351 3.18266 3.19279 3.21600 3.22879 3.25375 3.27284 3.28040 3.29988 3.30686 3.31188 3.32187 3.34813 3.35754 3.36969 3.40009 3.42870 3.43971 3.45071 3.47178 3.48887 3.52037 3.52983 3.55183 3.56508 3.57935 3.58668 3.62125 3.64957 3.65320 3.67353 3.68967 3.69295 3.71706 3.76582 3.77415 3.78859 3.79156 3.80654 3.83671 3.85374 3.86660 3.87692 3.89653 3.90867 3.91780 3.93799 3.94818 3.96733 3.97650 3.99125 4.01007 4.02624 4.03453 4.04048 4.04497 4.06845 4.09333 4.10659 4.11769 4.12311 4.14482 4.16370 4.17460 4.18156 4.19003 4.21077 4.23072 4.23910 4.25726 4.27418 4.28184 4.29237 4.30682 4.31187 4.32029 4.32670 4.34242 4.34798 4.36277 4.36996 4.38363 4.39904 4.40772 4.41242 4.42184 4.43737 4.44339 4.46483 4.46842 4.48778 4.49594 4.49978 4.51421 4.52242 4.53062 4.54106 4.54851 4.55782 4.56180 4.57351 4.58406 4.59478 4.60553 4.62871 4.64098 4.64781 4.65881 4.66856 4.68271 4.69590 4.70702 4.72097 4.72670 4.74411 4.75650 4.77039 4.77801 4.79718 4.80310 4.80441 4.82364 4.84782 4.85296 4.86344 4.89463 4.90163 4.92826 4.93275 4.94565 4.95448 4.96396 4.97233 4.97794 4.99184 5.00163 5.00437 5.01670 5.03636 5.03893 5.04683 5.05609 5.06832 5.08514 5.10291 5.11524 5.12130 5.12897 5.13819 5.14999 5.16127 5.16639 5.18670 5.18971 5.20909 5.22718 5.22904 5.24717 5.26390 5.28832 5.29095 5.32576 5.32780 5.33868 5.37036 5.38243 5.39714 5.41171 5.42409 5.42997 5.44536 5.46681 5.48306 5.50522 5.52606 5.53806 5.54746 5.55756 5.57517 5.57910 5.58459 5.60776 5.61378 5.65052 5.65419 5.67420 5.69717 5.71347 5.72828 5.73556 5.76947 5.80206 5.81824 5.82497 5.83082 5.84745 5.88910 5.93991 5.94525 5.95813 5.98960 6.00449 6.02012 6.05523 6.06670 6.06852 6.08271 6.08763 6.09935 6.11311 6.12783 6.12993 6.14774 6.15564 6.17235 6.18570 6.19048 6.19962 6.22212 6.22531 6.24489 6.25320 6.26632 6.27942 6.29287 6.31632 6.32127 6.32300 6.33127 6.33340 6.34851 6.36874 6.38786 6.39517 6.39724 6.40210 6.42048 6.43110 6.44346 6.46043 6.46921 6.47955 6.48988 6.49283 6.50541 6.51765 6.53024 6.54177 6.55103 6.55741 6.56941 6.58801 6.59370 6.61405 6.63091 6.63428 6.64817 6.65929 6.66453 6.67858 6.69681 6.71276 6.72015 6.72645 6.75328 6.75731 6.78552 6.79090 6.80349 6.81741 6.83127 6.83868 6.85505 6.85898 6.87640 6.89167 6.89968 6.93014 6.93126 6.94668 6.95526 6.96567 6.97781 6.98974 7.01067 7.02161 7.03689 7.05090 7.08378 7.09618 7.10508 7.10900 7.13121 7.13863 7.15381 7.16285 7.16900 7.18013 7.19635 7.20485 7.21729 7.22991 7.25038 7.25245 7.27227 7.27514 7.28710 7.30742 7.31986 7.34563 7.36479 7.37409 7.40387 7.40783 7.41693 7.42775 7.43317 7.44785 7.46359 7.47322 7.47981 7.49494 7.51214 7.52903 7.53804 7.54359 7.56192 7.57076 7.58220 7.59391 7.60103 7.61958 7.62281 7.63324 7.64522 7.65733 7.66264 7.67956 7.68001 7.68734 7.69757 7.71271 7.72031 7.72281 7.73803 7.75670 7.77726 7.80082 7.81184 7.81470 7.82929 7.85027 7.86113 7.86636 7.87481 7.90768 7.93235 7.95084 7.97878 7.99805 8.02544 8.04011 8.04654 8.07530 8.09705 8.10514 8.12395 8.14860 8.16669 8.19219 8.23027 8.26208 8.27313 8.31678 8.33605 8.35011 8.36595 8.37412 8.38748 8.41965 8.42664 8.44012 8.44501 8.45925 8.49473 8.49885 8.51810 8.52491 8.55655 8.56891 8.57496 8.59677 8.65259 8.69439 8.76208 8.78075 8.82622 8.89262 8.99431 9.12261 9.16242 9.17284 9.17799 9.21410 9.23110 9.35760 9.38204 9.42654 9.44113 9.44958 9.48820 9.50462 9.54304 9.59532 9.62809 9.67839 9.75044 9.94882 9.99612 10.29344 10.32261 10.35741 10.41397 10.51121 10.52150 10.53375 10.55504 10.56618 10.57010 10.61523 10.62524 10.63135 10.65883 10.67399 10.69590 23.75045 23.78341 24.06297 24.23923 24.38183 24.57380 24.69243 24.84520 25.09554 25.36869 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 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 -0.011458 -0.088204 -0.126812 -0.165096 -0.175289 -0.032591 -0.248878 -0.214162 -0.119816 -0.195805 0.068937 0.076100 0.090020 0.081887 0.087763 0.087810 0.087533 0.098195 0.086482 0.088051 0.090707 0.092551 0.091689 0.074792 0.067896 0.107697 -0.00000 -0.3592 -0.4137 0.4967 0.7395 -66.7356 -62.9273 -65.5700 1.5511 -0.9445 -0.3412 -1.6580 2.1504 -0.4924 1.5511 -0.9445 -0.3412 -13.2545 -1.2660 6.5671 4.1710 -0.4865 -6.9592 -0.7720 -0.5850 -2.4175 4.5751 -1849.9863 -484.4638 -227.0746 17.4229 -16.7380 8.3790 0.0905 -3.8399 -0.4141 -387.2657 -358.9382 -117.3415 -0.0312 1.2949 -4.7100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VOLTA01 EFRATP 2019-02-17T00:00:00.000+01:00 0 ? 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.1210294 RMSD=7.156e-09 Dipole=0.1730197,-0.1751557,-0.1550439 Quadrupole=1.6927015,-0.5326052,-1.1600963,-0.1079141,-1.082895,0.7486556 PG=C01 [X(C10H16)] @ 0 0.031052208 0.0302077169 -0.0010811654 0 -0.0048601012 0.0050501814 2.9578841898 0 1.3048832074 0.1108549279 2.2152174659 0 1.1160980296 0.7584418401 0.829107942 0 -0.1850839112 0.4912507305 4.1840696222 0 -0.0785762807 0.6080277222 -1.402536617 0 1.0355512074 0.2292331114 -2.3483425905 0 -1.078842564 1.3935134952 -1.8025543985 0 -1.1028955374 -0.6655324456 2.1684148871 0 -1.2860744272 0.0026202742 0.7911894849 0 0.3666028124 -1.014026715 -0.1134225291 0 1.7201563347 -0.8983378811 2.0713583218 0 2.0368982781 0.6740292223 2.8028050631 0 0.8161549222 1.8067947851 0.9517827872 0 2.0723208455 0.7628182095 0.295883031 0 0.6169017783 0.9819667903 4.7272917708 0 -1.1401679875 0.4124199169 4.6946106245 0 0.9038848429 0.6928167032 -3.329151619 0 2.0177827031 0.5284968384 -1.9637889502 0 1.07579391 -0.8588237714 -2.4880657784 0 -1.1096107292 1.7923572394 -2.8117033124 0 -1.9019118424 1.670921824 -1.154888827 0 -2.0433321072 -0.650647069 2.7281778201 0 -0.8422327428 -1.7232523277 2.0110772345 0 -1.6437915485 1.028015422 0.9464460819 0 -2.0583203534 -0.5214005035 0.2179894779 Gaussian 16 72 C1[X(C10H16)] RHF G4 GFHFB2 G4 SP #P Geom=AllCheck Guess=TCheck SCRF=Check Test HF/GFHFB2 SCF=Tight Mixed #p opt=calcall freq g4 test integral=ultrafine scf=tight 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; ? Redundant internal coordinates found in file. (old form). 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 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 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/23G4.chk" GFHFB2 (5D, 7F) 0.10000e-02 0.10000e-05 F 531.2138098783 1334 1994 1716 38 38 IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0.000000 2.959290 0.000000 2.557563 1.509363 0.000000 1.548181 2.521078 1.541528 0.000000 4.216013 1.331316 2.498216 3.608356 0.000000 1.519859 4.402532 3.905033 2.535766 5.588842 0.000000 2.560911 5.411909 4.573033 3.222226 6.650640 1.509740 0.000000 2.517097 5.073760 4.844569 3.485215 6.119849 1.333242 2.474691 0.000000 2.544917 1.509511 2.530290 2.957259 2.498678 3.927197 5.076875 4.473125 0.000000 1.537295 2.517158 2.958485 2.518558 3.600358 2.576238 3.911261 2.950430 1.541665 0.000000 1.102561 3.257212 2.751053 2.142837 4.586792 2.119212 2.643493 3.277000 2.736358 2.140849 0.000000 2.830243 2.139561 1.100735 2.157079 3.166141 4.191959 4.612359 5.300394 2.834297 3.389392 2.572695 0.000000 3.507093 2.154149 1.094655 2.179559 2.622690 4.707918 5.266390 5.606678 3.472057 3.942022 3.760825 1.762861 0.000000 2.163469 2.818651 2.170561 1.097296 3.630539 2.789338 3.664378 3.368708 3.357879 2.774924 3.048572 3.064051 2.489911 0.000000 2.188991 3.460512 2.167455 1.094856 4.504178 2.744986 2.889902 3.838105 3.953297 3.478800 2.496835 2.456781 2.508744 1.760126 0.000000 4.858660 2.114653 2.746392 3.936369 1.085852 6.180479 7.127866 6.758980 3.495684 4.480328 5.242056 3.436088 2.411403 3.869691 4.669438 0.000000 4.854623 2.114496 3.495226 4.489162 1.085842 6.191966 7.373636 6.571108 2.746823 3.927585 5.236630 4.096461 3.706901 4.447498 5.458174 1.847362 0.000000 3.503847 6.389496 5.589231 4.164188 7.594404 2.164316 1.092809 2.598593 6.007955 4.716938 3.680068 5.688900 6.235781 4.424369 3.809333 8.066737 8.284777 0.000000 2.836831 5.346770 4.259900 2.943838 6.530710 2.171647 1.096457 3.219214 5.314080 4.333812 2.920553 4.290321 4.768853 3.402721 2.272443 6.851180 7.370238 1.769741 0.000000 2.840238 5.618938 4.807664 3.690639 6.923143 2.159305 1.097729 3.191458 5.144595 4.132072 2.483137 4.604901 5.591661 4.359529 3.372412 7.460595 7.623476 1.773292 1.756948 0.000000 3.507974 6.140283 5.824703 4.390702 7.175546 2.109839 2.694398 1.085543 5.553633 4.026802 4.163618 6.252337 6.532525 4.227601 4.565275 7.776505 7.632163 2.351788 3.478059 3.451014 0.000000 2.785600 4.825851 4.906624 3.725218 5.730934 2.125000 3.483028 1.083452 4.140265 2.636230 3.666028 5.489002 5.671980 3.441571 4.327114 6.435770 6.031644 3.681929 4.162146 4.128402 1.840522 0.000000 3.495066 2.153618 3.471824 3.946390 2.622334 4.744189 6.002064 5.063237 1.094521 2.179936 3.743598 3.828395 4.290526 4.167885 4.985232 3.706579 2.410949 6.868932 6.316454 6.081240 6.126205 4.526355 0.000000 2.808208 2.141183 2.831206 3.375043 3.171398 4.203665 5.132525 4.930923 1.100669 2.159574 2.545149 2.692574 3.829254 4.041483 4.197268 4.101842 3.442559 6.115910 5.389770 4.966724 5.974129 4.760954 1.762769 0.000000 2.167609 2.788985 3.338510 2.775505 3.591400 2.853771 4.321176 2.830152 2.157285 1.097042 3.055314 4.036386 4.137494 2.580283 3.781938 4.405411 3.831623 4.988361 4.703840 4.769924 3.872112 2.212592 2.480344 3.057026 0.000000 2.172036 3.464228 3.962298 3.476837 4.501585 2.796623 4.089199 2.951079 2.176642 1.095226 2.496551 4.225393 4.988100 3.771148 4.326371 5.454423 4.664243 4.778200 4.740998 4.154427 3.928430 2.591435 2.513558 2.477596 1.761582 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,5,3,9,4,10,6,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,8.3,9.3/rA:26CC3CCC3C3CC3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1;s6;s6;s2;s1s9;s1;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8395689 0.7738426 0.6805412 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. One-electron integral symmetry used in STVInt NBasis= 1334 RedAO= T EigKep= 3.83D-06 NBF= 1334 NBsUse= 1334 1.00D-06 EigRej= -1.00D+00 NBFU= 1334 1 Closed 1 1 1 -388.125936644249 -388.127022312633 -0.001085668385 -388.127027079017 -0.000004766384 -388.127027124891 -0.000000045874 -388.127027134146 -0.000000009255 -388.127027134682 -0.000000000536 -388.127027134709 -0.000000000027 -388.127027135 7 3.876443923107e+02 -1.964869873558e+03 6.578846442342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1336247514 LenY= 1333301142 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. Fock matrices will be formed incrementally for 20 cycles. GINC-VOLTA01 EFRATP 2019-02-17T00:00:00.000+01:00 0 ? 0 1 Version=ES64L-G16RevA.03 State=1-A MP2/GTBas1=-389.2597168 MP4/GTBas1=-389.4068805 CCSD(T)/G3Bas1=-389.4097614 MP2/GTBas2=-389.2811802 MP4/GTBas2=-389.4294005 MP2/GTBas3=-389.6008934 MP4/GTBas3=-389.7668173 HF/GTLargeXP=-388.0906698 MP2/GTLargeXP=-390.1980597 HF/GFHFB1=-388.1210294 HF/GFHFB2=-388.1270271 G4=-390.3685048 FreqCoord=0.0586801687,0.0570843118,-0.0020431065,-0.0091842602,0.0095434598,5.589591027,2.4658718865,0.2094854533,4.1861543168,2.1091196041,1.4332473591,1.566786938,-0.3497579023,0.9283293391,7.906745672,-0.1484876505,1.1490058712,-2.6504100858,1.9569081699,0.4331877992,-4.4377243427,-2.0387169774,2.6333588568,-3.4063341378,-2.0841705096,-1.2576740492,4.097710261,-2.4303284433,0.0049516006,1.4951314391,0.6927789119,-1.9162327744,-0.2143375164,3.2506243639,-1.6976125625,3.914299934,3.8491798891,1.27373063,5.2965339498,1.5423092782,3.4143473071,1.7986087979,3.9161188403,1.4415174988,0.5591378935,1.1657754068,1.855648297,8.9332867577,-2.1546052324,0.7793606913,8.8715283417,1.7080948013,1.3092338236,-6.2911847871,3.8130566877,0.9987142823,-3.7110232823,2.0329558564,-1.6229417172,-4.701762901,-2.0968603831,3.3870642999,-5.313349204,-3.5940924951,3.1575846229,-2.1824235874,-3.861338064,-1.2295447642,5.1555088991,-1.591589217,-3.2564749428,3.8003851886,-3.1063158326,1.9426675994,1.7885238865,-3.8896617446,-0.9853041529,0.4119404113 PG=C01 [X(C10H16)] NImag=0 0.45689380 -0.04689423 0.53801403 -0.02497053 -0.00495277 0.47164370 0.00168773 0.00024840 0.00010922 0.47518609 0.00046232 0.00054831 -0.00122885 0.05533860 0.30694341 0.00043654 -0.00119637 0.00255242 -0.07481011 0.21609000 0.76104589 -0.00347859 0.00944494 -0.02405202 -0.17410495 -0.00841011 0.04784756 0.52924981 -0.00094216 0.00740353 -0.01487509 -0.01173563 -0.07919005 0.00131864 0.02353604 0.54133162 -0.00790208 0.00512555 -0.02246948 0.04138959 -0.00163781 -0.10599469 0.04076418 0.06387492 0.46801635 -0.11328606 -0.02972853 -0.02102139 0.00654282 -0.01272195 0.02914102 -0.07988341 0.00135949 -0.00847544 0.53836492 -0.02884103 -0.09556108 -0.01885760 -0.00274038 -0.00035215 0.00365902 0.00399010 -0.09539234 0.03635554 -0.03492593 0.53836519 -0.02793801 -0.02541490 -0.09463847 0.00967380 0.00770859 -0.02442471 -0.01441155 0.03799566 -0.14688802 -0.07179300 0.00759952 0.45501232 -0.00117842 -0.00036965 0.00018894 -0.10947952 0.00838746 0.06065957 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13.44969 13.45732 13.46153 13.49076 13.50539 13.51670 13.53639 13.55204 13.57555 13.58241 13.61852 13.64505 13.66829 13.71694 13.76999 13.83379 13.85728 13.89123 13.98897 14.04867 14.08134 14.22149 14.24934 14.28882 14.35602 14.43382 14.58423 14.73510 14.81073 14.82057 14.83435 14.85308 14.86730 14.94325 15.01688 15.05359 15.08343 15.15375 15.24956 15.41338 15.50231 15.50363 15.78869 15.85668 15.91977 15.93723 17.06044 17.34179 17.44113 17.46281 17.48834 17.53237 17.55526 17.56638 17.64292 17.67417 17.71227 17.78347 17.79177 17.80740 17.82991 17.86114 39.14472 39.20879 40.49183 40.52857 40.59126 40.67053 40.74074 40.84905 41.41344 41.45912 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 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 0.054383 0.128065 -0.359160 -0.329874 -0.507414 0.138849 -0.629010 -0.512117 -0.376879 -0.370097 0.159562 0.172612 0.166762 0.174845 0.168080 0.177344 0.176837 0.165700 0.176090 0.174557 0.177991 0.181094 0.165490 0.175215 0.168801 0.182274 -0.00000 -0.3581 -0.4130 0.4956 0.7378 -66.7320 -62.9216 -65.5460 1.5448 -0.9395 -0.3436 -1.6654 2.1449 -0.4795 1.5448 -0.9395 -0.3436 -13.1439 -1.2648 6.5435 4.1194 -0.4832 -6.9301 -0.7695 -0.5774 -2.4050 4.5534 -1849.8979 -484.3379 -226.8729 17.3240 -16.7266 8.3317 0.0805 -3.8052 -0.4312 -387.2261 -358.7697 -117.2899 -0.0780 1.3160 -4.6975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VOLTA01 EFRATP 2019-02-17T00:00:00.000+01:00 0 ? 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.1270271 RMSD=6.675e-09 Dipole=0.1726862,-0.174778,-0.1545819 Quadrupole=1.6883977,-0.5225036,-1.165894,-0.1104023,-1.0782551,0.7466782 PG=C01 [X(C10H16)] @ 0 0.031052208 0.0302077169 -0.0010811654 0 -0.0048601012 0.0050501814 2.9578841898 0 1.3048832074 0.1108549279 2.2152174659 0 1.1160980296 0.7584418401 0.829107942 0 -0.1850839112 0.4912507305 4.1840696222 0 -0.0785762807 0.6080277222 -1.402536617 0 1.0355512074 0.2292331114 -2.3483425905 0 -1.078842564 1.3935134952 -1.8025543985 0 -1.1028955374 -0.6655324456 2.1684148871 0 -1.2860744272 0.0026202742 0.7911894849 0 0.3666028124 -1.014026715 -0.1134225291 0 1.7201563347 -0.8983378811 2.0713583218 0 2.0368982781 0.6740292223 2.8028050631 0 0.8161549222 1.8067947851 0.9517827872 0 2.0723208455 0.7628182095 0.295883031 0 0.6169017783 0.9819667903 4.7272917708 0 -1.1401679875 0.4124199169 4.6946106245 0 0.9038848429 0.6928167032 -3.329151619 0 2.0177827031 0.5284968384 -1.9637889502 0 1.07579391 -0.8588237714 -2.4880657784 0 -1.1096107292 1.7923572394 -2.8117033124 0 -1.9019118424 1.670921824 -1.154888827 0 -2.0433321072 -0.650647069 2.7281778201 0 -0.8422327428 -1.7232523277 2.0110772345 0 -1.6437915485 1.028015422 0.9464460819 0 -2.0583203534 -0.5214005035 0.2179894779