Gaussian 16 GINC-VOLTA09 EFRATP Title Card Required 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 1.51815 2.25744 1.33724 1.08465 1.08615 1.55594 1.56214 1.09388 1.09256 1.55337 1.09537 1.0935 1.09341 1.53227 1.09573 1.09599 1.09064 1.53177 1.09581 1.09593 1.09057 1.51589 1.0955 1.0951 1.09555 72.73435 107.18498 127.40017 127.53647 101.20728 104.43165 111.19497 111.13888 102.55407 111.91642 112.8455 116.52362 114.26631 110.15867 109.67252 114.17549 113.9736 109.92878 110.26357 112.71154 161.19975 110.72637 111.23934 111.01658 0.20811 -173.98104 173.70646 34.00807 -71.32562 -172.36157 -52.61516 67.97502 119.41863 -119.36367 161.14342 -168.5538 175.99911 -66.22493 54.69298 67.85989 67.2069 -174.78022 -53.63825 120.43793 -175.58682 -55.71204 64.93185 120.107 AuxInfo=1/0/N:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /private/chem/g16E01/g16/l1.exe "/var/spool/scratch/efratp/g16/19G4/Gau-46213.inp" -scrdir="/var/spool/scratch/efratp/g16/19G4/" chk=/home/qnt/efratp/g16/19G4.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 Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 R27 1 1 1 2 2 2 3 3 3 3 4 7 7 8 8 8 11 11 15 15 15 19 19 19 23 23 23 2 4 5 7 8 14 4 7 11 23 6 15 19 9 10 11 12 13 16 17 18 20 21 22 24 25 26 1.5182 1.3372 1.0847 1.5559 1.5621 1.0934 1.5221 1.5665 1.5642 1.5159 1.0862 1.5323 1.5318 1.0939 1.0926 1.5534 1.0954 1.0935 1.0957 1.096 1.0906 1.0958 1.0959 1.0906 1.0955 1.0951 1.0955 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 4 1 1 1 7 7 8 4 4 4 7 7 11 1 1 3 2 2 2 3 3 15 2 2 2 9 9 10 3 3 3 8 8 12 7 7 7 16 16 17 7 7 7 20 20 21 3 3 3 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 4 5 5 7 8 14 8 14 14 7 11 23 11 23 23 3 6 6 3 15 19 15 19 19 9 10 11 10 11 11 8 12 13 12 13 13 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 107.185 125.0903 127.4002 101.2073 104.4317 116.5236 101.6992 116.2997 114.6187 100.477 103.5851 116.6289 101.0206 117.8125 114.8874 108.0502 127.5365 124.1285 92.5992 114.2663 113.9736 114.6031 114.1087 107.0869 111.195 111.1389 102.5541 107.5229 111.8272 112.6385 103.4756 110.6264 110.6603 111.9164 112.8455 107.3495 110.1587 109.6725 114.1755 107.2127 107.69 107.6691 109.9288 110.2636 112.7115 107.2275 108.2426 108.2893 110.7264 111.2393 111.0166 107.8194 107.6226 108.2735 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 4 5 5 5 2 2 5 5 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 14 7 7 11 11 23 23 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 7 7 7 11 11 11 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 15 15 15 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 7 8 14 7 8 14 3 6 3 6 3 15 19 3 15 19 3 15 19 9 10 11 9 10 11 9 10 11 1 6 1 6 1 6 2 15 19 2 15 19 2 15 19 8 12 13 8 12 13 8 12 13 24 25 26 24 25 26 24 25 26 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 3 12 13 3 12 13 3 12 13 34.0081 -71.3256 161.1434 -152.1358 102.5305 -25.0005 -0.31 173.7065 -173.981 0.0354 -50.024 -168.5538 67.8599 57.463 -61.0668 175.3469 -177.3058 64.1644 -59.422 -172.3616 -52.6152 67.975 82.6728 -157.5808 -36.9906 -43.6686 76.0778 -163.332 -33.1441 152.5869 71.0192 -103.2498 -161.7171 24.0139 49.4244 167.6711 -68.3452 -56.7984 61.4482 -174.5681 177.2234 -64.53 59.4537 -67.6301 172.3497 53.5037 36.1179 -83.9023 157.2517 164.0231 44.0028 -74.8432 -61.892 57.9827 178.6266 178.4725 -61.6527 58.9912 59.5923 179.4671 -59.889 175.9991 -66.2249 54.693 70.8615 -171.3626 -50.4446 -56.7828 60.9932 -178.0889 67.2069 -174.7802 -53.6382 171.8839 -70.1033 51.0387 -60.1832 57.8296 178.9716 0.2832 119.4186 -119.3637 -118.9387 0.1967 121.4144 119.8328 -121.0318 0.1859 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|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 581.7162255782 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= 2.72D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00127 0.00212 0.00266 0.00555 0.01042 0.01198 0.01978 0.02179 0.02892 0.02922 0.03440 0.03700 0.03882 0.03942 0.04288 0.04364 0.04415 0.04505 0.04534 0.04559 0.04809 0.04853 0.05285 0.05618 0.05794 0.05874 0.06417 0.07476 0.07516 0.08440 0.09170 0.09685 0.09955 0.11083 0.11698 0.12028 0.12140 0.13038 0.14300 0.14363 0.14656 0.14853 0.15055 0.15788 0.17796 0.18574 0.21000 0.21489 0.22202 0.23429 0.24341 0.26830 0.28078 0.29485 0.30718 0.33017 0.33024 0.33149 0.33224 0.33268 0.33361 0.33548 0.33748 0.33811 0.33848 0.34090 0.34216 0.34895 0.35139 0.35908 0.36145 0.51248 RFO step: Lambda=-4.52554390D-09. 1 2 0.00005710 0.00000000 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.87144 2.52268 2.04706 2.95576 2.95892 2.06373 2.88264 2.98333 2.96988 2.87151 2.04874 2.90531 2.90480 2.06631 2.06447 2.94153 2.06818 2.06547 2.07043 2.07116 2.06044 2.07114 2.07074 2.06015 2.07116 2.06945 2.06994 1.87340 2.17759 2.22653 1.76545 1.82556 2.03007 1.77894 2.03234 1.99688 1.75011 1.80785 2.03304 1.76217 2.06570 2.00213 1.88911 2.22927 2.16037 1.60975 1.99888 1.98520 2.00595 1.99419 1.86659 1.94411 1.94077 1.78982 1.87132 1.95244 1.96669 1.80740 1.93583 1.93336 1.95203 1.96824 1.86831 1.92723 1.91920 1.99466 1.86649 1.87581 1.87527 1.92292 1.93097 1.96716 1.86661 1.88549 1.88723 1.93623 1.94812 1.94497 1.87530 1.87264 1.88320 0.59983 -1.24332 2.81898 -2.64874 1.79131 -0.42958 -0.00724 3.03539 -3.03795 0.00468 -0.87582 -2.94899 1.18012 1.00404 -1.06912 3.05998 -3.09349 1.11653 -1.03755 -3.00817 -0.92195 1.18411 1.44193 -2.75503 -0.64897 -0.76701 1.31920 -2.85792 -0.57971 2.65604 1.23620 -1.81125 -2.83154 0.40420 0.86304 2.93023 -1.18524 -0.98970 1.07749 -3.03798 3.09350 -1.12249 1.04522 -1.17469 3.01193 0.93980 0.63200 -1.46456 2.74648 2.87374 0.77718 -1.29496 -1.06445 1.02642 3.13332 3.12970 -1.06261 1.04429 1.05102 -3.14130 -1.03439 3.06117 -1.16639 0.94403 1.22804 -2.99952 -0.88910 -1.00555 1.05008 -3.12268 1.18829 -3.03453 -0.91914 3.00650 -1.21632 0.89907 -1.03625 1.02412 3.13951 0.00440 2.08989 -2.08641 -2.08070 0.00479 2.11168 2.09249 -2.10521 0.00168 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00002 0.00006 0.00004 0.00002 -0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00000 -0.00001 0.00001 -0.00001 -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 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00000 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2.07116 2.06945 2.06994 1.87341 2.17759 2.22652 1.76545 1.82556 2.03007 1.77895 2.03233 1.99688 1.75009 1.80785 2.03302 1.76216 2.06574 2.00214 1.88913 2.22926 2.16037 1.60973 1.99889 1.98518 2.00599 1.99420 1.86658 1.94411 1.94076 1.78983 1.87132 1.95244 1.96668 1.80741 1.93583 1.93335 1.95204 1.96823 1.86831 1.92724 1.91920 1.99467 1.86648 1.87580 1.87527 1.92291 1.93098 1.96716 1.86661 1.88548 1.88722 1.93623 1.94812 1.94499 1.87529 1.87263 1.88319 0.59984 -1.24331 2.81898 -2.64871 1.79132 -0.42957 -0.00723 3.03540 -3.03795 0.00468 -0.87584 -2.94903 1.18010 1.00404 -1.06916 3.05998 -3.09350 1.11650 -1.03756 -3.00818 -0.92197 1.18409 1.44191 -2.75506 -0.64900 -0.76703 1.31919 -2.85794 -0.57972 2.65603 1.23617 -1.81127 -2.83157 0.40418 0.86304 2.93024 -1.18520 -0.98969 1.07751 -3.03793 3.09348 -1.12250 1.04524 -1.17468 3.01193 0.93980 0.63198 -1.46459 2.74646 2.87377 0.77720 -1.29493 -1.06436 1.02649 3.13341 3.12981 -1.06252 1.04440 1.05110 -3.14123 -1.03431 3.06120 -1.16636 0.94406 1.22807 -2.99949 -0.88907 -1.00555 1.05008 -3.12269 1.18826 -3.03456 -0.91916 3.00644 -1.21637 0.89902 -1.03626 1.02411 3.13950 0.00442 2.08991 -2.08638 -2.08069 0.00481 2.11170 2.09250 -2.10518 0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000276 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.099994e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 3 3 4 7 7 8 8 8 11 11 15 15 15 19 19 19 23 23 23 2 4 5 7 8 14 4 7 11 23 6 15 19 9 10 11 12 13 16 17 18 20 21 22 24 25 26 1.5195 1.3349 1.0833 1.5641 1.5658 1.0921 1.5254 1.5787 1.5716 1.5195 1.0841 1.5374 1.5372 1.0934 1.0925 1.5566 1.0944 1.093 1.0956 1.096 1.0903 1.096 1.0958 1.0902 1.096 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 4 1 1 1 7 7 8 4 4 4 7 7 11 1 1 3 2 2 2 3 3 15 2 2 2 9 9 10 3 3 3 8 8 12 7 7 7 16 16 17 7 7 7 20 20 21 3 3 3 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 4 5 5 7 8 14 8 14 14 7 11 23 11 23 23 3 6 6 3 15 19 15 19 19 9 10 11 10 11 11 8 12 13 12 13 13 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 107.3379 124.7667 127.5707 101.1529 104.5966 116.3147 101.9259 116.4447 114.4129 100.2742 103.582 116.4846 100.9649 118.3561 114.7138 108.2383 127.7278 123.7802 92.232 114.5277 113.7438 114.9325 114.2588 106.948 111.3894 111.1977 102.5493 107.219 111.8665 112.683 103.5565 110.9147 110.7731 111.8432 112.7716 107.0463 110.4223 109.9622 114.2854 106.9418 107.4761 107.4451 110.175 110.6364 112.7099 106.9491 108.0305 108.1302 110.9381 111.6189 111.4384 107.4467 107.2942 107.8992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 5 5 5 2 2 5 5 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 14 7 7 11 11 23 23 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 7 7 7 11 11 11 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 15 15 15 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 7 8 14 7 8 14 3 6 3 6 3 15 19 3 15 19 3 15 19 9 10 11 9 10 11 9 10 11 1 6 1 6 1 6 2 15 19 2 15 19 2 15 19 8 12 13 8 12 13 8 12 13 24 25 26 24 25 26 24 25 26 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 3 12 13 3 12 13 3 12 34.3674 -71.2367 161.5158 -151.7615 102.6343 -24.6131 -0.4149 173.9153 -174.0617 0.2684 -50.181 -168.9645 67.6158 57.5272 -61.2563 175.3239 -177.2441 63.9724 -59.4474 -172.3553 -52.8239 67.8447 82.6168 -157.8518 -37.1833 -43.9467 75.5847 -163.7467 -33.2148 152.1797 70.8288 -103.7767 -162.2354 23.159 49.4483 167.8899 -67.9094 -56.7058 61.7358 -174.0635 177.2442 -64.3141 59.8865 -67.3049 172.571 53.8463 36.2107 -83.9134 157.3619 164.6532 44.5291 -74.1956 -60.9886 58.8095 179.5261 179.3186 -60.8833 59.8333 60.219 -179.9829 -59.2663 175.392 -66.829 54.0891 70.3614 -171.8596 -50.9415 -57.6138 60.1653 -178.9166 68.0839 -173.8658 -52.6629 172.2598 -69.6898 51.5131 -59.3727 58.6777 179.8806 0.2522 119.7417 -119.5423 -119.2153 0.2743 120.9902 119.8909 -120.6196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518153 0.000000 2.316559 2.257437 0.000000 1.337240 2.300573 1.522126 0.000000 1.084652 2.318294 3.377356 2.174077 0.000000 2.176645 3.364398 2.313378 1.086151 2.657789 0.000000 2.375701 1.555941 1.566523 2.374456 3.389077 3.388063 0.000000 2.434576 1.562136 2.447858 2.825770 3.172535 3.763312 2.418045 0.000000 3.410416 2.207358 3.200534 3.842017 4.114371 4.812113 2.851718 1.093876 0.000000 2.613548 2.205663 3.213236 3.164518 3.024399 3.934873 3.375026 1.092560 1.763499 0.000000 2.824631 2.430663 1.564170 2.425279 3.761728 3.160891 2.416079 1.553373 2.207507 2.216568 0.000000 3.844064 3.190299 2.203090 3.401675 4.814129 4.100260 2.853180 2.209754 2.368941 2.963717 1.095373 0.000000 3.160808 3.196564 2.202117 2.599960 3.930009 3.005388 3.372383 2.219833 2.966453 2.398465 1.093495 1.763501 0.000000 2.232243 1.093413 3.306438 3.274470 2.662268 4.301200 2.263640 2.249200 2.526797 2.712025 3.423744 4.070059 4.200100 0.000000 3.794838 2.593923 2.607777 3.796303 4.780362 4.783085 1.532267 2.913049 2.771175 3.997384 2.919042 2.784742 4.004537 2.974604 0.000000 4.530741 3.532728 2.947920 4.272554 5.557395 5.135198 2.169254 3.853700 3.758735 4.943789 3.497468 3.187537 4.516592 3.981147 1.095729 0.000000 4.234279 2.889958 3.538378 4.513292 5.091060 5.547336 2.163266 3.426787 3.100962 4.439188 3.821009 3.741494 4.911241 2.855027 1.095990 1.764245 0.000000 4.134791 2.868196 2.852442 4.123182 5.112530 5.094334 2.214979 2.577126 2.162668 3.631266 2.563413 2.141124 3.617673 3.301398 1.090643 1.765331 1.765308 0.000000 2.953522 2.589220 2.600118 2.957457 3.756882 3.763490 1.531772 3.846064 4.289828 4.694573 3.846063 4.293727 4.693225 2.935020 2.464430 2.668534 2.696657 3.456267 0.000000 3.512151 2.895959 3.535572 3.842513 4.158909 4.704069 2.165962 4.255669 4.515264 5.085300 4.572335 4.968677 5.492083 2.825856 2.693384 2.996901 2.459900 3.722372 1.095812 0.000000 3.865358 3.529739 2.934217 3.557202 4.722310 4.213875 2.170297 4.582947 4.962351 5.507892 4.280175 4.535365 5.116622 3.956267 2.678726 2.413379 3.019457 3.696466 1.095928 1.764430 0.000000 2.622882 2.831921 2.823071 2.616279 3.235665 3.225645 2.196723 4.193105 4.840145 4.861083 4.182846 4.830189 4.845584 3.210879 3.446475 3.686977 3.715247 4.351025 1.090566 1.771536 1.772153 0.000000 3.683434 3.724632 1.515895 2.585186 4.690174 2.884492 2.639675 3.839475 4.449027 4.610457 2.596203 2.758902 2.983198 4.721804 3.257336 3.062392 4.282248 3.532558 3.202200 4.238560 2.995183 3.438068 0.000000 4.126153 4.403616 2.161822 2.876470 5.039563 2.830378 3.570496 4.280609 4.969879 4.871210 2.855614 3.034260 2.833075 5.465711 4.227342 4.075001 5.282117 4.327917 4.201454 5.260692 4.037343 4.277328 1.095495 0.000000 3.941614 4.139300 2.167938 2.855491 4.872225 3.011723 2.933735 4.599905 5.241856 5.372822 3.544161 3.793679 3.947413 5.045029 3.675151 3.335991 4.570349 4.208521 2.933392 3.995183 2.505907 3.010022 1.095104 1.770201 0.000000 4.461260 4.160906 2.165496 3.520364 5.520266 3.943638 2.910965 4.111417 4.471374 5.000964 2.862347 2.593953 3.400269 5.080023 2.973144 2.524111 4.023912 3.125752 3.560032 4.470150 3.174613 4.067963 1.095549 1.768341 1.775344 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6475363 1.5228193 1.4283142 -10.18445 -10.18388 -10.17894 -10.17320 -10.17162 -10.16875 -10.16863 -10.16701 -10.16612 -10.16050 -0.88051 -0.75816 -0.74625 -0.73624 -0.67003 -0.66059 -0.62259 -0.57540 -0.51998 -0.50074 -0.48013 -0.46410 -0.44403 -0.42704 -0.41143 -0.39750 -0.38698 -0.37678 -0.37052 -0.36353 -0.35010 -0.33248 -0.32377 -0.31925 -0.31271 -0.29779 -0.27946 -0.22967 0.02403 0.07982 0.11179 0.12606 0.13073 0.13595 0.14193 0.14743 0.16027 0.16993 0.17616 0.17791 0.18604 0.19184 0.20321 0.20794 0.21627 0.22251 0.22929 0.24128 0.24307 0.24989 0.26317 0.28302 0.28719 0.31011 0.33641 0.37666 0.42303 0.43686 0.44595 0.45676 0.47360 0.49874 0.51418 0.51933 0.53429 0.54815 0.55322 0.56175 0.57845 0.59346 0.60733 0.62870 0.63949 0.65228 0.66220 0.66975 0.67582 0.69037 0.70087 0.71076 0.72048 0.73254 0.74235 0.74557 0.74573 0.75598 0.76527 0.76602 0.77141 0.78536 0.79463 0.80211 0.81193 0.82567 0.85036 0.86041 0.86895 0.87351 0.88611 0.89564 0.91466 0.93295 0.95594 0.99454 1.00863 1.06670 1.07004 1.08246 1.13238 1.16882 1.18872 1.21012 1.21826 1.26365 1.26901 1.28901 1.29398 1.31987 1.34443 1.36655 1.39379 1.39993 1.40877 1.42624 1.43823 1.44986 1.45807 1.46830 1.48129 1.49370 1.50108 1.50753 1.55251 1.56540 1.58493 1.60232 1.60942 1.62738 1.63956 1.66558 1.68018 1.70018 1.72081 1.72971 1.75613 1.76121 1.80624 1.83142 1.83748 1.85104 1.85404 1.88208 1.89239 1.91398 1.92593 1.94585 1.95994 1.96909 1.98922 1.99350 2.01210 2.04037 2.10639 2.16693 2.20791 2.25790 2.26689 2.27272 2.29877 2.32631 2.33246 2.35565 2.35963 2.37487 2.40318 2.42484 2.45635 2.46943 2.47629 2.50786 2.53192 2.55245 2.57620 2.61077 2.63244 2.65863 2.68411 2.70751 2.71767 2.74596 2.75307 2.80380 2.81249 2.82748 2.85242 2.86051 2.87515 2.87966 2.91029 2.91685 2.92372 2.93103 2.93500 2.95555 2.95732 2.96611 2.97401 2.99744 3.01543 3.01916 3.02115 3.04110 3.06772 3.07938 3.11127 3.13555 3.15079 3.17393 3.18662 3.20131 3.20885 3.23034 3.23693 3.25255 3.28038 3.28923 3.31561 3.33060 3.35787 3.36344 3.39339 3.41408 3.42750 3.43414 3.44246 3.48232 3.50238 3.51098 3.53079 3.54805 3.57508 3.58230 3.60168 3.62178 3.65835 3.66117 3.67130 3.69488 3.70973 3.72434 3.79127 3.81578 3.82994 3.84211 3.86616 3.88075 3.94493 3.96719 4.00594 4.02784 4.04665 4.07171 4.08981 4.09781 4.14225 4.15853 4.19101 4.23552 4.27952 4.31645 4.34759 4.36584 4.37357 4.38681 4.43272 4.44148 4.45934 4.47332 4.49539 4.51810 4.54346 4.56460 4.57723 4.58564 4.59328 4.61383 4.63038 4.64243 4.64920 4.66113 4.67772 4.69265 4.71695 4.72655 4.73904 4.75224 4.75491 4.76739 4.79626 4.80713 4.81774 4.83104 4.85079 4.85613 4.87599 4.89674 4.90144 4.92818 4.94928 4.96022 4.98825 5.00699 5.03135 5.04524 5.07678 5.08030 5.15695 5.17127 5.21528 5.24282 5.25772 5.28342 5.31405 5.33921 5.37929 5.39579 5.45401 5.47466 5.58170 5.61135 5.66800 5.67157 5.76586 5.78424 5.82624 5.97977 6.25927 6.70768 6.97964 7.89761 10.80525 11.48327 11.73247 11.79212 11.88444 12.01511 12.53098 12.70110 13.14921 13.32019 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 H H C C H H C H H H C H H H C H H H C H H H -0.099904 -0.089351 0.292274 -0.118681 0.088328 0.084838 0.302896 -0.222601 0.094333 0.093410 -0.243056 0.091647 0.091616 0.050053 -0.460864 0.111672 0.109680 0.114134 -0.456320 0.104264 0.106422 0.117896 -0.502152 0.111178 0.115992 0.112294 -0.00000 -0.1038 0.0166 -0.1853 0.2131 -63.4189 -62.0838 -63.5645 0.2477 -1.0438 0.3162 -0.3965 0.9386 -0.5421 0.2477 -1.0438 0.3162 -0.7311 -0.3895 -0.8605 -2.0035 -0.1722 1.5884 -2.5052 0.9892 2.1315 0.4117 -639.1158 -556.8315 -503.0671 4.6228 -6.5412 -8.9308 3.0915 -8.3055 2.1818 -205.4646 -190.5060 -178.2604 -1.7487 -0.3845 4.2951 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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 579.7901127749 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 579.7411288531 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= 2.76D-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 -390.340812926026 -390.488391797495 -0.147578871468 -390.687609960663 -0.199218163168 -390.695540968628 -0.007931007965 -390.697644202321 -0.002103233693 -390.697694241329 -0.000050039008 -390.697727538719 -0.000033297390 -390.697723320019 0.000004218700 -390.697723378644 -0.000000058625 -390.697723398437 -0.000000019793 -390.697723425787 -0.000000027349 -390.697723427349 -0.000000001562 -390.697723427383 -0.000000000034 -390.697723427 13 3.873316925222e+02 -2.067127725876e+03 7.073820843478e+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. 7679 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= 960000000 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 92.41% of shell-pairs survive, threshold= 0.20 IRatSp=92. 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= 8.10D+01 4.19D+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= 1.33D+01 9.88D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 1.05D-01 4.34D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.03D-04 1.55D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.66D-07 5.64D-05. 49 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.92D-10 1.62D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 3.23D-13 5.96D-08. 2 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 3.39D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 445 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.589 2.388 101.942 -2.786 0.420 95.394 141.860 8.198 158.729 -5.528 -0.552 142.891 -4.08535003e-02 6.52235821e-03 -7.29025825e-02 9.85887024e+01 2.38828148e+00 1.01941795e+02 -2.78577170e+00 4.19673142e-01 9.53944574e+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 1 1 6 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.001274872 0.000516208 -0.002632376 -0.003339838 -0.000012294 -0.000373411 0.002056372 0.000136894 -0.002362312 -0.003296823 -0.000182968 -0.002153308 0.000607926 0.000015041 0.000830607 -0.000197463 0.000163958 0.001378668 -0.000269407 0.001442115 0.001194980 -0.001546708 -0.002066035 0.001241746 -0.000272804 -0.000646930 -0.000460731 -0.000015763 -0.000209900 0.000577689 0.001774078 -0.002644184 0.000364149 -0.000415280 -0.000839068 -0.000670645 0.000124888 -0.000214742 0.000760010 0.000451740 -0.000606502 -0.000575263 0.000356749 0.000763414 0.002054148 -0.000193280 -0.000175814 0.000824546 0.000506679 -0.000009106 0.000683657 0.000022816 0.000897360 0.000467177 -0.000255208 0.001824706 -0.000048593 0.000134163 0.000801301 -0.000259301 -0.000547246 0.000691384 -0.000209446 -0.000052098 0.000263951 0.000386971 0.000573514 -0.000285501 -0.000339104 0.000837541 0.000360569 -0.000106031 0.000951673 -0.000228125 0.000083645 0.000728908 0.000244270 -0.000657474 0.003339838 0.001076944 (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. 7679 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= 950000000 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 92.10% of shell-pairs survive, threshold= 0.20 IRatSp=92. 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= 8.18D+01 4.26D+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= 1.40D+01 1.05D+00. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 1.10D-01 4.63D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.18D-04 1.63D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.67D-07 5.29D-05. 48 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.84D-10 1.65D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 3.13D-13 6.03D-08. 2 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 3.25D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 444 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -390.698042661250 -390.698046392234 -0.000003730984 -390.698046426962 -0.000000034728 -390.698046435284 -0.000000008322 -390.698046435858 -0.000000000574 -390.698046436020 -0.000000000162 -390.698046436 6 3.872528383113e+02 -2.063128095958e+03 7.054360823577e+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. 7679 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= 950000000 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 92.03% of shell-pairs survive, threshold= 0.20 IRatSp=92. 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= 8.19D+01 4.27D+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= 1.40D+01 1.05D+00. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 1.10D-01 4.65D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.18D-04 1.63D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.68D-07 5.27D-05. 48 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.84D-10 1.65D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 3.13D-13 6.02D-08. 2 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 3.24D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 444 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.786 2.283 102.486 -2.666 0.340 95.786 141.727 7.666 159.580 -5.233 -0.657 143.305 (Enter /private/chem/g16E01/g16/l716.exe) Rotating derivatives to standard orientation. PT35800.500S 2019-02-16T10:46:35.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 15 19 23 C C C C C C C C C C -0.011575 -0.039298 0.292274 -0.033843 0.302896 -0.034858 -0.059792 -0.125378 -0.127738 -0.162687 -0.00000 -10.18654 -10.18633 -10.17964 -10.17354 -10.17210 -10.16911 -10.16855 -10.16696 -10.16660 -10.16091 -0.87716 -0.75667 -0.74487 -0.73537 -0.66988 -0.66024 -0.62180 -0.57554 -0.51907 -0.50086 -0.47997 -0.46252 -0.44274 -0.42582 -0.41083 -0.39724 -0.38686 -0.37700 -0.37017 -0.36307 -0.35010 -0.33205 -0.32369 -0.31913 -0.31267 -0.29753 -0.27847 -0.23003 0.02425 0.07998 0.11199 0.12597 0.13095 0.13573 0.14178 0.14759 0.15930 0.16907 0.17554 0.17810 0.18555 0.19144 0.20316 0.20700 0.21584 0.22145 0.22935 0.23967 0.24090 0.24832 0.26237 0.28099 0.28480 0.30838 0.33541 0.37602 0.42250 0.43576 0.44545 0.45605 0.47294 0.49751 0.51352 0.51810 0.53254 0.54845 0.55239 0.56106 0.57594 0.59258 0.60413 0.62902 0.63791 0.65059 0.66246 0.66871 0.67487 0.68929 0.70029 0.71019 0.72021 0.73116 0.74256 0.74453 0.74502 0.75433 0.76444 0.76609 0.77113 0.78438 0.79592 0.80028 0.81074 0.82545 0.84918 0.85946 0.86874 0.87241 0.88571 0.89423 0.91353 0.93187 0.95429 0.99342 1.00543 1.06362 1.06719 1.07538 1.12885 1.16471 1.18563 1.20568 1.21522 1.25818 1.26534 1.28507 1.29197 1.31809 1.34522 1.36597 1.39280 1.39746 1.40739 1.42624 1.43518 1.44833 1.45431 1.46501 1.47975 1.49226 1.49998 1.50302 1.54914 1.56067 1.58191 1.59756 1.60570 1.62475 1.63719 1.66241 1.67471 1.69664 1.71905 1.72756 1.75360 1.75865 1.80351 1.82817 1.83655 1.84586 1.85143 1.87731 1.88749 1.90911 1.91982 1.94203 1.95501 1.96912 1.98441 1.99115 2.00853 2.03412 2.10286 2.16466 2.20417 2.25502 2.26465 2.27318 2.29580 2.32286 2.32752 2.35229 2.35756 2.37058 2.39996 2.42211 2.45471 2.46891 2.47858 2.50766 2.53131 2.55150 2.57328 2.60726 2.62768 2.65177 2.67902 2.70153 2.71334 2.74084 2.74944 2.79918 2.81038 2.82375 2.84931 2.85846 2.87398 2.87859 2.90975 2.91537 2.92379 2.92859 2.93358 2.95391 2.95645 2.96457 2.97358 2.99671 3.01539 3.01882 3.02241 3.03996 3.06709 3.07447 3.10923 3.13585 3.14551 3.16904 3.18454 3.19754 3.20571 3.22561 3.23362 3.25036 3.27678 3.28537 3.31146 3.32164 3.34924 3.35696 3.38918 3.40859 3.42273 3.43059 3.43581 3.47743 3.49395 3.50396 3.52399 3.54349 3.56557 3.57424 3.59425 3.61870 3.65131 3.65534 3.66222 3.68985 3.70531 3.72091 3.78488 3.81878 3.82243 3.84102 3.85924 3.87987 3.93754 3.96304 4.00387 4.02288 4.03896 4.06337 4.07983 4.08769 4.13388 4.14836 4.18379 4.22704 4.27102 4.31253 4.34407 4.35955 4.36428 4.37536 4.42619 4.43437 4.45321 4.46928 4.48948 4.51071 4.53876 4.56345 4.56746 4.57821 4.58888 4.60546 4.62265 4.63272 4.64447 4.65188 4.67308 4.68610 4.71287 4.72050 4.72797 4.74187 4.74828 4.75986 4.78894 4.79598 4.80821 4.82420 4.84448 4.85169 4.86741 4.88416 4.89353 4.92119 4.94299 4.95365 4.98190 4.99911 5.02128 5.03707 5.06558 5.07311 5.15197 5.16182 5.20804 5.22823 5.25327 5.28128 5.30565 5.33278 5.37869 5.38227 5.44163 5.46081 5.56637 5.59865 5.64650 5.65809 5.74927 5.76600 5.80675 5.97070 6.21499 6.67858 6.89921 7.83112 10.79858 11.46451 11.72339 11.77881 11.87389 12.01030 12.52158 12.68172 13.12811 13.29170 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 H H C C H H C H H H C H H H C H H H C H H H -0.098703 -0.088881 0.283949 -0.113361 0.088418 0.084996 0.294928 -0.222748 0.094527 0.093940 -0.241572 0.091993 0.092401 0.050466 -0.460821 0.112404 0.110566 0.114033 -0.454696 0.104987 0.106813 0.118168 -0.502663 0.111936 0.116168 0.112752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 15 19 23 C C C C C C C C C C -0.010285 -0.038415 0.283949 -0.028365 0.294928 -0.034281 -0.057178 -0.123818 -0.124728 -0.161806 0.00000 -3.89727240e-02 7.06109325e-03 -7.20887377e-02 9.87863127e+01 2.28255365e+00 1.02485699e+02 -2.66574435e+00 3.40106336e-01 9.57859373e+01 -8.1025 -0.0005 -0.0005 0.0004 5.2881 10.6271 161.1602 200.4590 214.5056 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 161.1579 200.4588 214.5049 231.4869 245.9334 263.9790 313.2698 344.8477 385.4467 390.1362 420.8732 503.9769 520.8045 591.4553 632.7167 700.1384 743.4341 751.9187 805.9769 850.9162 884.5747 906.1425 922.3632 943.7438 948.0859 951.5680 954.9495 974.6312 1015.3690 1037.9299 1079.0074 1112.3015 1128.0495 1163.8501 1182.5978 1210.4632 1212.3614 1227.9180 1245.0341 1259.5116 1295.7889 1311.3855 1324.2965 1361.3124 1399.0071 1410.1138 1422.0389 1479.3155 1482.7984 1493.3858 1497.2942 1502.9336 1505.4511 1516.7230 1520.8542 1647.5587 3025.3770 3029.1533 3036.3359 3048.5342 3060.8853 3080.9399 3085.0863 3086.7812 3088.9164 3089.8958 3095.9517 3104.2465 3135.5581 3138.6340 3182.2667 3210.2851 1.0781 1.6741 1.2232 1.2977 1.7493 2.6984 2.0414 2.0460 2.3393 2.3657 2.2879 2.8252 3.1896 3.4948 3.2169 4.4152 1.6053 2.7466 1.8347 1.8423 2.1153 1.9619 2.0801 1.5849 1.6181 1.6339 1.8890 2.7480 1.3541 1.4991 1.2472 1.2636 1.5587 2.1201 2.1073 1.8559 1.7078 2.1041 2.3617 1.3199 1.5300 2.0682 1.6557 1.9311 1.2427 1.2732 1.2167 1.0586 1.0535 1.0493 1.0530 1.0547 1.0697 1.0818 1.0567 6.1758 1.0358 1.0401 1.0406 1.0605 1.0618 1.1004 1.1009 1.1022 1.0924 1.0949 1.1009 1.1051 1.0952 1.0961 1.0854 1.1059 0.0165 0.0396 0.0332 0.0410 0.0623 0.1108 0.1180 0.1434 0.2048 0.2122 0.2388 0.4228 0.5097 0.7203 0.7588 1.2752 0.5227 0.9149 0.7022 0.7859 0.9752 0.9491 1.0426 0.8317 0.8569 0.8717 1.0150 1.5380 0.8225 0.9515 0.8555 0.9211 1.1686 1.6920 1.7364 1.6022 1.4790 1.8692 2.1570 1.2336 1.5136 2.0955 1.7108 2.1084 1.4331 1.4916 1.4496 1.3649 1.3647 1.3788 1.3908 1.4037 1.4284 1.4662 1.4400 9.8770 5.5858 5.6230 5.6525 5.8069 5.8612 6.1541 6.1736 6.1878 6.1412 6.1588 6.2173 6.2741 6.3441 6.3616 6.4758 6.7151 0.0182 0.0078 0.0345 0.0155 0.0061 0.0153 0.1023 0.1882 0.8793 0.3217 1.0340 0.1670 0.6338 1.6342 1.2771 0.5557 24.6273 2.2672 1.9874 0.9357 3.4670 0.3668 3.9326 1.0039 0.4682 0.6136 0.4216 1.1091 0.5278 0.3247 2.0683 2.1599 4.8046 1.0421 3.7598 2.0408 1.1204 1.8429 1.4773 0.0938 0.3422 2.2636 1.2248 6.1000 5.9729 3.1726 6.1095 2.4656 3.7961 1.6292 1.9151 2.0601 0.7375 3.2459 3.9866 1.3392 23.8819 13.3809 45.0665 32.4566 37.5515 2.4697 2.9702 26.3798 21.1369 63.6933 22.3766 53.8890 29.4544 15.0950 8.3706 22.0814 6 6 6 6 1 1 6 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 0.02 0.01 0.01 0.00 0.01 0.01 0.03 -0.02 -0.01 0.11 -0.01 -0.01 0.02 -0.08 -0.07 -0.03 0.01 0.03 -0.07 0.07 0.01 -0.05 -0.02 0.09 0.01 0.01 0.02 0.00 0.01 0.01 0.22 -0.33 0.26 -0.42 -0.10 -0.18 0.19 0.42 -0.06 -0.01 -0.02 0.01 0.20 0.01 -0.19 -0.10 0.20 0.17 -0.13 -0.29 0.06 -0.01 0.00 -0.05 -0.01 -0.00 -0.10 -0.01 0.05 -0.05 -0.00 -0.05 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 -0.00 -0.04 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.02 -0.00 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0.17 0.07 0.05 -0.08 -0.13 0.02 0.02 0.09 -0.01 0.44 0.16 -0.25 -0.17 0.50 0.14 -0.14 -0.27 0.04 0.07 -0.09 0.02 0.18 -0.02 0.20 0.17 -0.26 -0.05 -0.04 -0.04 -0.05 0.03 0.03 0.01 -0.00 0.02 0.01 0.03 0.00 -0.01 0.03 0.02 -0.01 0.04 0.04 0.03 0.06 0.03 -0.02 0.02 -0.02 -0.00 -0.02 0.03 0.02 -0.11 -0.01 0.03 -0.00 0.12 0.07 0.07 -0.03 -0.05 0.15 -0.13 -0.02 0.12 0.02 -0.16 -0.03 0.02 0.02 -0.00 -0.07 0.01 -0.07 0.02 -0.10 0.12 -0.03 0.11 -0.07 -0.23 0.03 -0.01 -0.12 -0.00 0.21 -0.09 -0.28 -0.10 0.13 0.21 -0.14 -0.46 0.06 -0.12 0.14 0.02 -0.29 0.06 0.11 -0.10 0.21 -0.01 -0.14 0.31 -0.02 -0.04 0.11 0.01 0.02 0.02 0.10 -0.01 0.01 -0.01 -0.07 0.10 -0.08 -0.09 0.17 -0.01 -0.15 0.16 -0.20 -0.00 0.02 0.02 0.06 -0.13 0.04 0.14 -0.20 0.11 0.05 -0.14 -0.03 0.03 -0.11 -0.06 0.04 -0.15 -0.05 -0.01 -0.14 -0.13 0.04 0.03 0.21 -0.08 0.13 -0.08 -0.07 0.13 -0.03 -0.10 0.11 -0.24 -0.08 0.28 -0.05 0.05 -0.12 -0.07 -0.07 -0.15 -0.14 0.10 -0.22 -0.09 0.13 -0.13 -0.03 0.04 -0.01 0.13 0.10 0.03 0.27 0.01 -0.19 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0.000001415 -0.000000568 0.000005685 0.000000245 0.000001380 0.000001331 -0.000000096 0.000000284 0.000000540 -0.000001006 0.000000936 0.000000671 0.000000125 0.000002507 -0.000000935 -0.000002637 0.000000013 -0.000001101 -0.000001252 0.000001546 -0.000001757 -0.000001166 0.000001661 -0.000001576 -0.000002740 120.107 AuxInfo=1/0/N:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-VOLTA09 EFRATP Title CardRequired 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/19G4.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 R27 1 1 1 2 2 2 3 3 3 3 4 7 7 8 8 8 11 11 15 15 15 19 19 19 23 23 23 2 4 5 7 8 14 4 7 11 23 6 15 19 9 10 11 12 13 16 17 18 20 21 22 24 25 26 1.5195 1.3349 1.0833 1.5641 1.5658 1.0921 1.5254 1.5787 1.5716 1.5195 1.0841 1.5374 1.5372 1.0934 1.0925 1.5566 1.0944 1.093 1.0956 1.096 1.0903 1.096 1.0958 1.0902 1.096 1.0951 1.0954 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 4 1 1 1 7 7 8 4 4 4 7 7 11 1 1 3 2 2 2 3 3 15 2 2 2 9 9 10 3 3 3 8 8 12 7 7 7 16 16 17 7 7 7 20 20 21 3 3 3 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 4 5 5 7 8 14 8 14 14 7 11 23 11 23 23 3 6 6 3 15 19 15 19 19 9 10 11 10 11 11 8 12 13 12 13 13 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 107.3379 124.7667 127.5707 101.1529 104.5966 116.3147 101.9259 116.4447 114.4129 100.2742 103.582 116.4846 100.9649 118.3561 114.7138 108.2383 127.7278 123.7802 92.232 114.5277 113.7438 114.9325 114.2588 106.948 111.3894 111.1977 102.5493 107.219 111.8665 112.683 103.5565 110.9147 110.7731 111.8432 112.7716 107.0463 110.4223 109.9622 114.2854 106.9418 107.4761 107.4451 110.175 110.6364 112.7099 106.9491 108.0305 108.1302 110.9381 111.6189 111.4384 107.4467 107.2942 107.8992 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 4 5 5 5 2 2 5 5 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 14 7 7 11 11 23 23 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 7 7 7 11 11 11 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 15 15 15 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 7 8 14 7 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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|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. 0.00127 0.00212 0.00266 0.00555 0.01042 0.01198 0.01978 0.02179 0.02892 0.02922 0.03440 0.03700 0.03882 0.03942 0.04288 0.04364 0.04415 0.04505 0.04534 0.04559 0.04809 0.04853 0.05285 0.05618 0.05794 0.05874 0.06417 0.07476 0.07516 0.08440 0.09170 0.09685 0.09955 0.11083 0.11698 0.12028 0.12140 0.13038 0.14300 0.14363 0.14656 0.14853 0.15055 0.15788 0.17796 0.18574 0.21000 0.21489 0.22202 0.23429 0.24341 0.26830 0.28078 0.29485 0.30718 0.33017 0.33024 0.33149 0.33224 0.33268 0.33361 0.33548 0.33748 0.33811 0.33848 0.34090 0.34216 0.34895 0.35139 0.35908 0.36145 0.51248 Angle between quadratic step and forces= 61.55 degrees. 1 2 0.00005855 0.00000000 0.00000000 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.87144 2.52268 2.04706 2.95576 2.95892 2.06373 2.88264 2.98333 2.96988 2.87151 2.04874 2.90531 2.90480 2.06631 2.06447 2.94153 2.06818 2.06547 2.07043 2.07116 2.06044 2.07114 2.07074 2.06015 2.07116 2.06945 2.06994 1.87340 2.17759 2.22653 1.76545 1.82556 2.03007 1.77894 2.03234 1.99688 1.75011 1.80785 2.03304 1.76217 2.06570 2.00213 1.88911 2.22927 2.16037 1.60975 1.99888 1.98520 2.00595 1.99419 1.86659 1.94411 1.94077 1.78982 1.87132 1.95244 1.96669 1.80740 1.93583 1.93336 1.95203 1.96824 1.86831 1.92723 1.91920 1.99466 1.86649 1.87581 1.87527 1.92292 1.93097 1.96716 1.86661 1.88549 1.88723 1.93623 1.94812 1.94497 1.87530 1.87264 1.88320 0.59983 -1.24332 2.81898 -2.64874 1.79131 -0.42958 -0.00724 3.03539 -3.03795 0.00468 -0.87582 -2.94899 1.18012 1.00404 -1.06912 3.05998 -3.09349 1.11653 -1.03755 -3.00817 -0.92195 1.18411 1.44193 -2.75503 -0.64897 -0.76701 1.31920 -2.85792 -0.57971 2.65604 1.23620 -1.81125 -2.83154 0.40420 0.86304 2.93023 -1.18524 -0.98970 1.07749 -3.03798 3.09350 -1.12249 1.04522 -1.17469 3.01193 0.93980 0.63200 -1.46456 2.74648 2.87374 0.77718 -1.29496 -1.06445 1.02642 3.13332 3.12970 -1.06261 1.04429 1.05102 -3.14130 -1.03439 3.06117 -1.16639 0.94403 1.22804 -2.99952 -0.88910 -1.00555 1.05008 -3.12268 1.18829 -3.03453 -0.91914 3.00650 -1.21632 0.89907 -1.03625 1.02412 3.13951 0.00440 2.08989 -2.08641 -2.08070 0.00479 2.11168 2.09249 -2.10521 0.00168 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00001 0.00000 0.00000 0.00011 0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00009 0.00008 0.00010 0.00011 0.00010 0.00011 0.00008 0.00007 0.00008 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00011 0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00009 0.00008 0.00010 0.00011 0.00010 0.00011 0.00008 0.00007 0.00008 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 2.87144 2.52268 2.04706 2.95580 2.95893 2.06373 2.88264 2.98344 2.96992 2.87152 2.04874 2.90534 2.90482 2.06631 2.06447 2.94153 2.06818 2.06547 2.07043 2.07116 2.06044 2.07114 2.07073 2.06015 2.07116 2.06945 2.06994 1.87341 2.17759 2.22652 1.76545 1.82556 2.03007 1.77895 2.03233 1.99688 1.75009 1.80785 2.03302 1.76216 2.06574 2.00214 1.88913 2.22926 2.16037 1.60973 1.99889 1.98518 2.00599 1.99420 1.86658 1.94411 1.94076 1.78983 1.87132 1.95244 1.96669 1.80741 1.93583 1.93335 1.95204 1.96823 1.86831 1.92724 1.91920 1.99467 1.86648 1.87580 1.87527 1.92291 1.93098 1.96716 1.86661 1.88548 1.88722 1.93623 1.94812 1.94499 1.87529 1.87263 1.88319 0.59984 -1.24331 2.81898 -2.64871 1.79132 -0.42957 -0.00723 3.03540 -3.03795 0.00468 -0.87584 -2.94903 1.18010 1.00404 -1.06916 3.05998 -3.09350 1.11649 -1.03756 -3.00818 -0.92197 1.18409 1.44191 -2.75506 -0.64900 -0.76703 1.31919 -2.85794 -0.57972 2.65603 1.23617 -1.81127 -2.83157 0.40418 0.86304 2.93024 -1.18520 -0.98969 1.07751 -3.03793 3.09348 -1.12250 1.04524 -1.17468 3.01193 0.93980 0.63198 -1.46459 2.74646 2.87377 0.77720 -1.29493 -1.06436 1.02650 3.13342 3.12981 -1.06252 1.04440 1.05110 -3.14123 -1.03431 3.06120 -1.16636 0.94406 1.22807 -2.99949 -0.88907 -1.00555 1.05008 -3.12269 1.18826 -3.03456 -0.91916 3.00644 -1.21637 0.89902 -1.03626 1.02411 3.13950 0.00442 2.08991 -2.08638 -2.08069 0.00481 2.11170 2.09250 -2.10518 0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000284 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.124644e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 3 3 3 4 7 7 8 8 8 11 11 15 15 15 19 19 19 23 23 23 2 4 5 7 8 14 4 7 11 23 6 15 19 9 10 11 12 13 16 17 18 20 21 22 24 25 26 1.5195 1.3349 1.0833 1.5641 1.5658 1.0921 1.5254 1.5787 1.5716 1.5195 1.0841 1.5374 1.5372 1.0934 1.0925 1.5566 1.0944 1.093 1.0956 1.096 1.0903 1.096 1.0958 1.0902 1.096 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 4 1 1 1 7 7 8 4 4 4 7 7 11 1 1 3 2 2 2 3 3 15 2 2 2 9 9 10 3 3 3 8 8 12 7 7 7 16 16 17 7 7 7 20 20 21 3 3 3 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 4 5 5 7 8 14 8 14 14 7 11 23 11 23 23 3 6 6 3 15 19 15 19 19 9 10 11 10 11 11 8 12 13 12 13 13 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 107.3379 124.7667 127.5707 101.1529 104.5966 116.3147 101.9259 116.4447 114.4129 100.2742 103.582 116.4846 100.9649 118.3561 114.7138 108.2383 127.7278 123.7802 92.232 114.5277 113.7438 114.9325 114.2588 106.948 111.3894 111.1977 102.5493 107.219 111.8665 112.683 103.5565 110.9147 110.7731 111.8432 112.7716 107.0463 110.4223 109.9622 114.2854 106.9418 107.4761 107.4451 110.175 110.6364 112.7099 106.9491 108.0305 108.1302 110.9381 111.6189 111.4384 107.4467 107.2942 107.8992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 5 5 5 2 2 5 5 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 14 7 7 11 11 23 23 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 7 7 7 11 11 11 2 2 2 3 3 3 19 19 19 2 2 2 3 3 3 15 15 15 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 7 8 14 7 8 14 3 6 3 6 3 15 19 3 15 19 3 15 19 9 10 11 9 10 11 9 10 11 1 6 1 6 1 6 2 15 19 2 15 19 2 15 19 8 12 13 8 12 13 8 12 13 24 25 26 24 25 26 24 25 26 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 3 12 13 3 12 13 3 12 34.3674 -71.2367 161.5158 -151.7615 102.6343 -24.6131 -0.4149 173.9153 -174.0617 0.2684 -50.181 -168.9645 67.6158 57.5272 -61.2563 175.3239 -177.2441 63.9724 -59.4474 -172.3553 -52.8239 67.8447 82.6168 -157.8518 -37.1833 -43.9467 75.5847 -163.7467 -33.2148 152.1797 70.8288 -103.7767 -162.2354 23.159 49.4483 167.8899 -67.9094 -56.7058 61.7358 -174.0635 177.2442 -64.3141 59.8865 -67.3049 172.571 53.8463 36.2107 -83.9134 157.3619 164.6532 44.5291 -74.1956 -60.9886 58.8095 179.5261 179.3186 -60.8833 59.8333 60.219 -179.9829 -59.2663 175.392 -66.829 54.0891 70.3614 -171.8596 -50.9415 -57.6138 60.1653 -178.9166 68.0839 -173.8658 -52.6629 172.2598 -69.6898 51.5131 -59.3727 58.6777 179.8806 0.2522 119.7417 -119.5423 -119.2153 0.2743 120.9902 119.8909 -120.6196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 579.7411288531 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 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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= 2.76D-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 -390.698046436057 -390.698046436 1 3.872528450902e+02 -2.063128074252e+03 7.054360538729e+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. 7679 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= 950000000 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 92.03% of shell-pairs survive, threshold= 0.20 IRatSp=92. 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= 8.19D+01 4.27D+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= 1.40D+01 1.05D+00. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 1.10D-01 4.65D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.18D-04 1.63D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.68D-07 5.27D-05. 48 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 2.84D-10 1.65D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 3.13D-13 6.02D-08. 2 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 3.24D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 444 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.786 2.283 102.486 -2.666 0.340 95.786 141.727 7.666 159.580 -5.233 -0.657 143.305 (Enter /private/chem/g16E01/g16/l716.exe) PT11292.800S 2019-02-16T10:58:22.000+01:00 -10.18654 -10.18633 -10.17964 -10.17354 -10.17210 -10.16911 -10.16855 -10.16696 -10.16660 -10.16091 -0.87716 -0.75667 -0.74488 -0.73537 -0.66988 -0.66024 -0.62180 -0.57554 -0.51907 -0.50086 -0.47997 -0.46252 -0.44274 -0.42582 -0.41083 -0.39724 -0.38686 -0.37700 -0.37017 -0.36307 -0.35010 -0.33205 -0.32369 -0.31913 -0.31267 -0.29753 -0.27847 -0.23003 0.02425 0.07998 0.11199 0.12597 0.13095 0.13573 0.14178 0.14759 0.15930 0.16907 0.17554 0.17810 0.18555 0.19144 0.20316 0.20700 0.21584 0.22145 0.22935 0.23967 0.24090 0.24832 0.26237 0.28099 0.28480 0.30838 0.33541 0.37602 0.42250 0.43576 0.44545 0.45605 0.47294 0.49751 0.51352 0.51810 0.53254 0.54845 0.55239 0.56106 0.57594 0.59258 0.60413 0.62902 0.63791 0.65059 0.66246 0.66871 0.67487 0.68929 0.70029 0.71019 0.72021 0.73116 0.74256 0.74453 0.74502 0.75433 0.76444 0.76609 0.77113 0.78438 0.79592 0.80028 0.81074 0.82545 0.84918 0.85946 0.86874 0.87241 0.88571 0.89423 0.91353 0.93187 0.95429 0.99342 1.00543 1.06362 1.06719 1.07538 1.12885 1.16471 1.18563 1.20568 1.21521 1.25818 1.26534 1.28507 1.29197 1.31809 1.34522 1.36597 1.39280 1.39746 1.40739 1.42624 1.43518 1.44833 1.45431 1.46501 1.47975 1.49226 1.49998 1.50301 1.54914 1.56067 1.58191 1.59756 1.60570 1.62475 1.63719 1.66241 1.67471 1.69664 1.71905 1.72756 1.75360 1.75865 1.80351 1.82817 1.83655 1.84586 1.85143 1.87731 1.88749 1.90911 1.91982 1.94203 1.95501 1.96912 1.98441 1.99115 2.00853 2.03412 2.10286 2.16466 2.20417 2.25502 2.26465 2.27318 2.29580 2.32286 2.32752 2.35229 2.35756 2.37058 2.39996 2.42211 2.45471 2.46891 2.47858 2.50766 2.53131 2.55150 2.57328 2.60726 2.62768 2.65177 2.67902 2.70153 2.71334 2.74084 2.74944 2.79918 2.81038 2.82375 2.84931 2.85846 2.87398 2.87859 2.90975 2.91537 2.92379 2.92859 2.93358 2.95391 2.95645 2.96457 2.97358 2.99671 3.01539 3.01882 3.02241 3.03996 3.06709 3.07447 3.10923 3.13585 3.14551 3.16904 3.18454 3.19754 3.20571 3.22561 3.23362 3.25036 3.27678 3.28537 3.31146 3.32164 3.34924 3.35696 3.38918 3.40859 3.42273 3.43059 3.43581 3.47743 3.49395 3.50396 3.52399 3.54349 3.56557 3.57424 3.59425 3.61870 3.65131 3.65534 3.66222 3.68985 3.70531 3.72091 3.78488 3.81878 3.82243 3.84102 3.85924 3.87987 3.93754 3.96304 4.00387 4.02288 4.03896 4.06337 4.07983 4.08769 4.13388 4.14836 4.18379 4.22704 4.27102 4.31253 4.34407 4.35955 4.36428 4.37536 4.42619 4.43437 4.45321 4.46928 4.48947 4.51071 4.53876 4.56345 4.56746 4.57821 4.58888 4.60546 4.62265 4.63272 4.64447 4.65188 4.67308 4.68610 4.71287 4.72050 4.72797 4.74187 4.74828 4.75986 4.78894 4.79598 4.80821 4.82419 4.84448 4.85169 4.86741 4.88416 4.89353 4.92119 4.94299 4.95365 4.98190 4.99911 5.02128 5.03707 5.06558 5.07311 5.15197 5.16181 5.20804 5.22823 5.25327 5.28128 5.30565 5.33278 5.37869 5.38227 5.44163 5.46081 5.56637 5.59865 5.64650 5.65809 5.74927 5.76600 5.80675 5.97070 6.21499 6.67858 6.89921 7.83112 10.79858 11.46451 11.72339 11.77880 11.87389 12.01030 12.52158 12.68172 13.12811 13.29170 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 H H C C H H C H H H C H H H C H H H C H H H -0.098706 -0.088881 0.283948 -0.113358 0.088419 0.084996 0.294927 -0.222749 0.094527 0.093940 -0.241571 0.091993 0.092401 0.050466 -0.460822 0.112404 0.110567 0.114033 -0.454695 0.104987 0.106813 0.118167 -0.502663 0.111936 0.116168 0.112753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 11 15 19 23 C C C C C C C C C C -0.010287 -0.038415 0.283948 -0.028362 0.294927 -0.034281 -0.057177 -0.123818 -0.124728 -0.161806 -0.00000 -3.89729482e-02 7.06670458e-03 -7.20888484e-02 9.87862949e+01 2.28255364e+00 1.02485681e+02 -2.66574285e+00 3.40105832e-01 9.57859215e+01 -8.0936 -0.0005 0.0007 0.0008 5.3005 10.6338 161.1639 200.4599 214.5072 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 161.1616 200.4597 214.5065 231.4872 245.9336 263.9791 313.2701 344.8479 385.4467 390.1364 420.8733 503.9769 520.8043 591.4552 632.7169 700.1382 743.4343 751.9190 805.9770 850.9162 884.5747 906.1426 922.3630 943.7438 948.0859 951.5678 954.9493 974.6313 1015.3685 1037.9295 1079.0073 1112.3013 1128.0492 1163.8499 1182.5977 1210.4626 1212.3611 1227.9177 1245.0337 1259.5113 1295.7889 1311.3851 1324.2960 1361.3124 1399.0066 1410.1135 1422.0382 1479.3148 1482.7975 1493.3853 1497.2936 1502.9332 1505.4504 1516.7224 1520.8531 1647.5588 3025.3770 3029.1533 3036.3359 3048.5343 3060.8854 3080.9400 3085.0863 3086.7812 3088.9164 3089.8958 3095.9518 3104.2466 3135.5582 3138.6340 3182.2668 3210.2850 1.0781 1.6742 1.2232 1.2977 1.7493 2.6984 2.0414 2.0460 2.3393 2.3657 2.2879 2.8252 3.1896 3.4948 3.2169 4.4152 1.6053 2.7466 1.8347 1.8423 2.1153 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0.000001314 -0.000000095 0.000000306 0.000000532 -0.000001002 0.000000935 0.000000658 0.000000118 0.000002597 -0.000000965 -0.000002714 -0.000000019 -0.000001069 -0.000001214 0.000001541 -0.000001739 -0.000001164 0.000001670 -0.000001577 -0.000002707 120.107 AuxInfo=1/0/N:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/19G4.chk" GTBas1 (6D, 7F) 0.10000e-02 0.10000e-05 F 579.7411288531 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 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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= 1.07D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 1 Closed 1 1 1 -387.904554182232 -387.956250424285 -0.051696242053 -387.958445865502 -0.002195441217 -387.958870048071 -0.000424182569 -387.958895991116 -0.000025943046 -387.958898885409 -0.000002894292 -387.958899070618 -0.000000185209 -387.958899085815 -0.000000015197 -387.958899087496 -0.000000001681 -387.958899087668 -0.000000000172 -387.958899087671 -0.000000000003 -387.958899087676 -0.000000000005 -387.958899088 12 3.874931445562e+02 -2.061986988770e+03 7.067938162727e+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. 0.5848785839e-01 0.3381323200e+00 0.5848785839e-01 -0.1657795081e+00 -0.9858743943e+00 -0.1657795081e+00 0.1206278590e+01 -0.1317433410e+01 -0.38927633249813e+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=280981871. 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)= 0.27058416D-01 T4(AAA)= -0.20392439D-02 T4(AAB)= -0.24610423D-01 Time for triples= 6059.45 seconds. MP4(T)= -0.53299334D-01 Maximum subspace dimension= 5 A-vector RMS= 1.9578422D-03 Max= 9.8751554D-03 conv= 1.00D-05. RLE energy= -1.3614764710 E3= -0.70152940D-01 EUMP3= -0.38934648544D+03 E4(DQ)= -0.65545476D-02 UMP4(DQ)= -0.38935303999D+03 E4(SDQ)= -0.18246084D-01 UMP4(SDQ)= -0.38936473152D+03 E4(SDTQ)= -0.71545417D-01 UMP4(SDTQ)= -0.38941803086D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.3600519 E(Corr)= -389.31895097 NORM(A)= 0.12237977D+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= 2.8350672D-04 Max= 1.0673050D-02 conv= 1.00D-05. RLE energy= -1.4047957262 DE(Corr)= -1.3980031 E(CORR)= -389.35690222 Delta=-3.80D-02 NORM(A)= 0.12411221D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.8253237D-04 Max= 3.2267487D-03 conv= 1.00D-05. RLE energy= -1.4064646708 DE(Corr)= -1.4040596 E(CORR)= -389.36295871 Delta=-6.06D-03 NORM(A)= 0.12437710D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 5.6499365D-05 Max= 1.6036145D-03 conv= 1.00D-05. RLE energy= -1.4069373991 DE(Corr)= -1.4067260 E(CORR)= -389.36562512 Delta=-2.67D-03 NORM(A)= 0.12444661D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.7801329D-05 Max= 5.2621586D-04 conv= 1.00D-05. RLE energy= -1.4070749825 DE(Corr)= -1.4070089 E(CORR)= -389.36590795 Delta=-2.83D-04 NORM(A)= 0.12446297D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 5.5598024D-06 Max= 1.4790615D-04 conv= 1.00D-05. RLE energy= -1.4070257415 DE(Corr)= -1.4070434 E(CORR)= -389.36594249 Delta=-3.45D-05 NORM(A)= 0.12446272D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.5976591D-06 Max= 4.7689405D-05 conv= 1.00D-05. RLE energy= -1.4070357317 DE(Corr)= -1.4070426 E(CORR)= -389.36594164 Delta= 8.42D-07 NORM(A)= 0.12446326D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 5.9787114D-07 Max= 1.3502684D-05 conv= 1.00D-05. RLE energy= -1.4070395314 DE(Corr)= -1.4070401 E(CORR)= -389.36593924 Delta= 2.41D-06 NORM(A)= 0.12446348D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.7977750D-07 Max= 3.6157168D-06 conv= 1.00D-05. RLE energy= -1.4070410396 DE(Corr)= -1.4070411 E(CORR)= -389.36594016 Delta=-9.22D-07 NORM(A)= 0.12446358D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 6.3733764D-08 Max= 1.2030024D-06 conv= 1.00D-05. RLE energy= -1.4070416082 DE(Corr)= -1.4070415 E(CORR)= -389.36594054 Delta=-3.81D-07 NORM(A)= 0.12446364D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 3.2472419D-08 Max= 5.3488725D-07 conv= 1.00D-05. RLE energy= -1.4070418430 DE(Corr)= -1.4070418 E(CORR)= -389.36594085 Delta=-3.08D-07 NORM(A)= 0.12446366D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 8.2232099D-09 Max= 2.0130774D-07 conv= 1.00D-05. RLE energy= -1.4070419061 DE(Corr)= -1.4070419 E(CORR)= -389.36594095 Delta=-1.07D-07 NORM(A)= 0.12446367D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 5.7983962D-09 Max= 1.1440043D-07 conv= 1.00D-05. RLE energy= -1.4070419246 DE(Corr)= -1.4070419 E(CORR)= -389.36594100 Delta=-4.63D-08 NORM(A)= 0.12446367D+01 CI/CC converged in 13 iterations to DelEn=-4.63D-08 Conv= 1.00D-07 ErrA1= 5.80D-09 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -389.36594100 Dominant configurations: *********************** Spin Case I J A B Value ABAB 38 38 39 39 -0.105769D+00 Largest amplitude= 1.06D-01 T4(AAA)= -0.15732903D-02 T4(AAB)= -0.25663751D-01 T5(AAA)= 0.59342373D-04 T5(AAB)= 0.78137130D-03 Time for triples= 10122.76 seconds. T4(CCSD)= -0.54474082D-01 T5(CCSD)= 0.16814273D-02 CCSD(T)= -0.38941873365D+03 Discarding MO integrals. PT22167.800S 2019-02-16T11:21:34.000+01:00 -11.23064 -11.23009 -11.22322 -11.21538 -11.21530 -11.21407 -11.21327 -11.21178 -11.20828 -11.20236 -1.17754 -1.02671 -1.01121 -1.00024 -0.91568 -0.90322 -0.85180 -0.79127 -0.71429 -0.69049 -0.65750 -0.63360 -0.60651 -0.58862 -0.57163 -0.55500 -0.54071 -0.52973 -0.52109 -0.51239 -0.49741 -0.47433 -0.46054 -0.45264 -0.44636 -0.42708 -0.40200 -0.32914 0.18170 0.21962 0.25795 0.27381 0.27871 0.28352 0.29252 0.29632 0.31691 0.32593 0.32811 0.33782 0.34246 0.34897 0.36645 0.37484 0.38715 0.38913 0.39542 0.41786 0.42297 0.42595 0.44720 0.46842 0.47968 0.50597 0.53666 0.57888 0.69953 0.70616 0.72457 0.73277 0.74698 0.77334 0.81136 0.83297 0.85131 0.86623 0.86908 0.89684 0.91276 0.93102 0.95087 0.96782 0.98241 0.99177 1.01243 1.01776 1.04097 1.07791 1.10839 1.11058 1.11792 1.13153 1.14712 1.15302 1.16034 1.16781 1.17463 1.18135 1.18744 1.19375 1.20045 1.21165 1.23057 1.24025 1.25330 1.26412 1.27355 1.28342 1.29676 1.30502 1.32670 1.35026 1.47311 1.49613 1.54295 1.58062 1.67741 1.69819 1.73892 1.75996 1.83226 1.84086 1.88533 1.95159 1.97545 2.00111 2.03289 2.05901 2.08465 2.11084 2.13504 2.15548 2.20978 2.25073 2.25900 2.26860 2.29849 2.33236 2.34243 2.37886 2.38630 2.40407 2.42075 2.45863 2.47652 2.48452 2.51296 2.52964 2.53886 2.57745 2.61575 2.65876 2.66185 2.68253 2.71749 2.72773 2.76025 2.77260 2.79703 2.81600 2.84935 2.89046 2.96602 3.05535 3.06791 3.11958 3.12401 3.16740 3.18515 3.23495 3.29366 3.34069 4.59100 4.70926 4.71962 4.74343 4.76102 4.77793 4.98766 5.03742 5.20828 5.25528 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 H H C C H H C H H H C H H H C H H H C H H H -0.181392 -0.205191 -0.052776 -0.168203 0.190764 0.188358 -0.006230 -0.316706 0.164324 0.168653 -0.309187 0.161253 0.167094 0.171331 -0.480250 0.159900 0.159499 0.167124 -0.468767 0.152664 0.152950 0.177351 -0.476585 0.158405 0.164561 0.161056 -0.00000 -0.1475 0.0371 -0.1046 0.1846 -64.4716 -62.8159 -64.4245 0.4492 -1.3266 0.3220 -0.5676 1.0881 -0.5205 0.4492 -1.3266 0.3220 -0.7990 -0.3357 -0.7783 -2.1812 -0.0940 2.0748 -2.9745 0.8174 2.6830 0.4970 -650.1448 -567.9737 -508.2493 6.8591 -7.2635 -8.2700 3.9240 -10.0108 2.3672 -207.3206 -191.8735 -180.5544 -2.7718 -1.9690 4.3505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VOLTA09 EFRATP 2019-02-16T00:00:00.000+01:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-387.9588991 MP2=-389.2763325 MP3=-389.3464854 MP4D=-389.3800984 MP4DQ=-389.35304 MP4SDTQ=-389.4180309 MP4SDQ=-389.3647315 CCSD=-389.365941 CCSD(T)=-389.4187337 RMSD=4.016e-09 PG=C01 [X(C10H16)] @ 0 0.0030396087 0.0024712161 -0.0035300919 0 -0.0021085676 -0.004761496 1.515947104 0 2.1619454347 -0.0010698625 0.8466155498 0 1.2786553344 -0.0015416945 -0.3970567527 0 -0.8800815765 -0.0854939226 -0.6246643543 0 1.6608186937 -0.0893739025 -1.4078023 0 1.2675450963 0.8541776532 1.8268870993 0 0.4773146105 -1.4435966839 1.9053285992 0 0.3869807166 -1.6165056002 2.9812311195 0 -0.1201327812 -2.2083275301 1.4035941141 0 1.9630647587 -1.442232543 1.4410944648 0 2.6501932655 -1.6194017942 2.2743142191 0 2.1711873411 -2.2049921192 0.6864218561 0 -0.9307073376 0.3075862012 1.9984145171 0 1.7112958249 0.8276823982 3.2986421489 0 2.6479904681 1.3816589545 3.4255536452 0 0.9601977068 1.3225635794 3.9248916449 0 1.8655529608 -0.1732643201 3.7025583988 0 1.128101771 2.331963463 1.4274559289 0 0.3899190057 2.8285077854 2.0675695913 0 2.0778994375 2.8606611317 1.5656963012 0 0.8162850078 2.4601071956 0.3907074896 0 3.6113448563 0.4098715927 0.6482264459 0 4.1202641873 -0.2708823629 -0.043739158 0 3.6910924097 1.4200905051 0.2330761564 0 4.1661896958 0.3891567312 1.5924442364 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/19G4.chk" GTBas2 (6D, 7F) 0.10000e-02 0.10000e-05 F 579.7411288531 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 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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= 7.30D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 1 Closed 1 1 1 -387.958899087672 -387.963808772439 -0.004909684767 -387.964169671274 -0.000360898835 -387.964190113017 -0.000020441743 -387.964193908900 -0.000003795883 -387.964194194177 -0.000000285278 -387.964194206191 -0.000000012014 -387.964194206848 -0.000000000656 -387.964194206909 -0.000000000062 -387.964194206918 -0.000000000009 -387.964194206924 -0.000000000006 -387.964194206925 -0.000000000002 -387.964194207 12 3.874903403188e+02 -2.061700166531e+03 7.065045031523e+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. 0.6020815098e-01 0.3433787288e+00 0.6020815098e-01 -0.1681788578e+00 -0.9949405510e+00 -0.1681788578e+00 0.1209873973e+01 -0.1331298267e+01 -0.38929549247357e+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)= -0.34219033D-01 MP4(S)= -0.12588095D-01 MP4(R+Q)= 0.27865254D-01 T4(AAA)= -0.21701316D-02 T4(AAB)= -0.25660322D-01 Time for triples= 15348.86 seconds. MP4(T)= -0.55660907D-01 E3= -0.68660355D-01 EUMP3= -0.38936415283D+03 E4(DQ)= -0.63537795D-02 UMP4(DQ)= -0.38937050661D+03 E4(SDQ)= -0.18941875D-01 UMP4(SDQ)= -0.38938309470D+03 E4(SDTQ)= -0.74602781D-01 UMP4(SDTQ)= -0.38943875561D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.38892058400D+03 E(CISD,4)= -0.38879351044D+03 Largest amplitude= 2.06D-02 Discarding MO integrals. PT16686.300S 2019-02-16T11:39:00.000+01:00 -11.23507 -11.23447 -11.22778 -11.22106 -11.21924 -11.21891 -11.21804 -11.21535 -11.21194 -11.20590 -1.18227 -1.03088 -1.01521 -1.00449 -0.91915 -0.90698 -0.85563 -0.79519 -0.71820 -0.69427 -0.66153 -0.63704 -0.61012 -0.59197 -0.57535 -0.55833 -0.54376 -0.53323 -0.52424 -0.51591 -0.50106 -0.47782 -0.46413 -0.45627 -0.45002 -0.43097 -0.40572 -0.33291 0.07196 0.07461 0.07788 0.08039 0.09664 0.10164 0.10422 0.10679 0.11020 0.12711 0.12864 0.13664 0.14033 0.14513 0.15495 0.16255 0.16929 0.18160 0.19411 0.19743 0.20086 0.20223 0.20696 0.20949 0.22650 0.23965 0.24288 0.24707 0.25727 0.25942 0.27249 0.28617 0.28962 0.29733 0.30225 0.30998 0.32877 0.33820 0.34053 0.34596 0.35650 0.37626 0.38106 0.39033 0.39090 0.40239 0.40416 0.41971 0.43848 0.44953 0.45247 0.46692 0.47147 0.48546 0.49314 0.50044 0.51186 0.51547 0.52481 0.53651 0.54858 0.55129 0.56534 0.59215 0.60323 0.63495 0.65687 0.67776 0.85070 0.90451 0.91418 0.92727 0.92991 0.95283 0.96457 0.97489 0.98029 0.98942 0.99199 1.01631 1.02498 1.03045 1.04284 1.05445 1.06987 1.09163 1.11235 1.12458 1.13888 1.14744 1.16454 1.18398 1.19923 1.21103 1.22542 1.24134 1.25746 1.27257 1.27726 1.29377 1.30646 1.31456 1.32006 1.33107 1.34254 1.35168 1.38168 1.40579 1.42139 1.43723 1.46699 1.47755 1.49009 1.52950 1.55097 1.56888 1.58810 1.63817 1.68835 1.73122 1.75165 1.78939 1.84647 1.90384 1.97053 1.98058 2.02109 2.04495 2.06378 2.09064 2.11149 2.15294 2.16224 2.18854 2.23119 2.26736 2.28252 2.28728 2.34179 2.34509 2.37359 2.40106 2.42374 2.43378 2.45165 2.49529 2.51127 2.52116 2.55157 2.57636 2.61874 2.63272 2.66141 2.68519 2.69447 2.70707 2.77149 2.79702 2.79921 2.81358 2.82267 2.85630 2.90877 2.92149 3.01249 3.08292 3.11612 3.13609 3.16240 3.22029 3.24040 3.25169 3.31206 3.36897 4.68781 4.75401 4.79537 4.81477 4.82373 4.89294 5.04159 5.09070 5.24764 5.30090 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 H H C C H H C H H H C H H H C H H H C H H H -0.304242 0.079473 0.655985 -0.521326 0.222047 0.223816 -0.030110 -0.511333 0.197438 0.201368 -0.565941 0.198356 0.204177 0.202763 -0.640643 0.200563 0.203502 0.196774 -0.691466 0.196834 0.194307 0.213469 -0.724805 0.198783 0.201815 0.198394 -0.00000 -0.0781 -0.0230 -0.2086 0.2240 -65.5277 -63.5559 -65.5060 0.6048 -1.2168 0.2400 -0.6645 1.3073 -0.6428 0.6048 -1.2168 0.2400 0.2718 -0.8489 -2.2341 -2.1123 -0.4802 1.5471 -2.9419 0.6761 2.5557 0.6291 -668.0879 -580.5935 -525.2604 8.6077 -5.9148 -8.0730 3.7115 -9.5558 1.8569 -212.7126 -197.2490 -185.2550 -3.3320 -1.6689 4.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VOLTA09 EFRATP 2019-02-16T00:00:00.000+01:00 0 Title CardRequired 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-387.9641942 MP2=-389.2954925 MP3=-389.3641528 MP4D=-389.3983719 MP4DQ=-389.3705066 MP4SDQ=-389.3830947 MP4SDTQ=-389.4387556 RMSD=3.498e-09 PG=C01[X(C10H16)] @ 0 0.0030396087 0.0024712161 -0.0035300919 0 -0.0021085676 -0.004761496 1.515947104 0 2.1619454347 -0.0010698625 0.8466155498 0 1.2786553344 -0.0015416945 -0.3970567527 0 -0.8800815765 -0.0854939226 -0.6246643543 0 1.6608186937 -0.0893739025 -1.4078023 0 1.2675450963 0.8541776532 1.8268870993 0 0.4773146105 -1.4435966839 1.9053285992 0 0.3869807166 -1.6165056002 2.9812311195 0 -0.1201327812 -2.2083275301 1.4035941141 0 1.9630647587 -1.442232543 1.4410944648 0 2.6501932655 -1.6194017942 2.2743142191 0 2.1711873411 -2.2049921192 0.6864218561 0 -0.9307073376 0.3075862012 1.9984145171 0 1.7112958249 0.8276823982 3.2986421489 0 2.6479904681 1.3816589545 3.4255536452 0 0.9601977068 1.3225635794 3.9248916449 0 1.8655529608 -0.1732643201 3.7025583988 0 1.128101771 2.331963463 1.4274559289 0 0.3899190057 2.8285077854 2.0675695913 0 2.0778994375 2.8606611317 1.5656963012 0 0.8162850078 2.4601071956 0.3907074896 0 3.6113448563 0.4098715927 0.6482264459 0 4.1202641873 -0.2708823629 -0.043739158 0 3.6910924097 1.4200905051 0.2330761564 0 4.1661896958 0.3891567312 1.5924442364 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/19G4.chk" GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 579.7411288531 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 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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= 2.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 1 Closed 1 1 1 -387.958276273634 -388.002606200804 -0.044329927170 -388.003079829934 -0.000473629130 -388.003103620502 -0.000023790569 -388.003109600108 -0.000005979605 -388.003109912645 -0.000000312537 -388.003109948236 -0.000000035592 -388.003109949139 -0.000000000902 -388.003109949255 -0.000000000116 -388.003109949284 -0.000000000030 -388.003109949 10 3.870885562694e+02 -2.061726653964e+03 7.068938588920e+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. 0.6740466223e-01 0.3920186774e+00 0.6740466223e-01 -0.1937886514e+00 -0.1231271074e+01 -0.1937886514e+00 0.1235648818e+01 -0.1618848377e+01 -0.38962195832635e+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= 970000000 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 96.14% of shell-pairs survive, threshold= 0.20 IRatSp=96. 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)= -0.38179384D-01 MP4(S)= -0.11357033D-01 MP4(R+Q)= 0.41678363D-01 T4(AAA)= -0.29510882D-02 T4(AAB)= -0.34619775D-01 Time for triples= 161169.66 seconds. MP4(T)= -0.75141726D-01 E3= -0.77473720D-01 EUMP3= -0.38969943205D+03 E4(DQ)= 0.34989788D-02 UMP4(DQ)= -0.38969593307D+03 E4(SDQ)= -0.78580539D-02 UMP4(SDQ)= -0.38970729010D+03 E4(SDTQ)= -0.82999780D-01 UMP4(SDTQ)= -0.38978243183D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.38911412055D+03 E(CISD,4)= -0.38889611381D+03 Largest amplitude= 7.33D-02 Discarding MO integrals. PT175907.100S 2019-02-16T14:43:33.000+01:00 -11.23257 -11.23195 -11.22566 -11.21831 -11.21691 -11.21688 -11.21488 -11.21471 -11.21137 -11.20557 -1.17519 -1.02517 -1.00974 -0.99867 -0.91458 -0.90184 -0.85001 -0.78978 -0.71255 -0.68859 -0.65508 -0.63147 -0.60466 -0.58675 -0.56935 -0.55295 -0.53880 -0.52759 -0.51908 -0.51008 -0.49531 -0.47179 -0.45830 -0.45079 -0.44434 -0.42484 -0.40024 -0.32884 0.18185 0.21747 0.25616 0.27238 0.27617 0.27947 0.29034 0.29375 0.31462 0.32292 0.32549 0.33175 0.34026 0.34674 0.36179 0.36850 0.37884 0.38275 0.38909 0.40273 0.40786 0.41224 0.42913 0.45243 0.46729 0.48619 0.51799 0.54424 0.60632 0.62439 0.63769 0.65408 0.67345 0.70333 0.71499 0.73423 0.74921 0.75977 0.76942 0.78181 0.79599 0.81186 0.82887 0.84803 0.86348 0.87644 0.87817 0.89168 0.90244 0.90973 0.91400 0.92884 0.94205 0.95667 0.96747 0.97009 0.98159 0.98956 0.99174 0.99661 1.01218 1.02177 1.02338 1.03859 1.04953 1.05904 1.08514 1.10503 1.11923 1.12022 1.12543 1.14355 1.15267 1.17208 1.20355 1.22984 1.24660 1.30459 1.30943 1.32449 1.38202 1.41139 1.43428 1.45497 1.46963 1.51077 1.51947 1.54202 1.54826 1.57950 1.59822 1.61767 1.65974 1.66813 1.67582 1.68655 1.70576 1.71786 1.72135 1.73854 1.75400 1.77059 1.77538 1.79004 1.81479 1.84425 1.87147 1.88191 1.88961 1.90768 1.92287 1.95373 1.96297 1.98199 2.00117 2.01981 2.03890 2.05920 2.10932 2.13232 2.13907 2.15076 2.15537 2.18164 2.19721 2.21665 2.23043 2.25033 2.26604 2.27547 2.29724 2.30316 2.31607 2.34782 2.41836 2.47856 2.52276 2.56878 2.57846 2.58695 2.60893 2.63728 2.64564 2.66952 2.67184 2.68931 2.71948 2.73803 2.77356 2.78620 2.79432 2.82686 2.84919 2.87129 2.89742 2.92780 2.95245 2.97558 3.00239 3.02684 3.04822 3.06883 3.07831 3.13465 3.15561 3.16766 3.19658 3.19711 3.21974 3.22718 3.25444 3.25996 3.26927 3.27219 3.28396 3.30024 3.30466 3.31334 3.32073 3.34289 3.35522 3.36013 3.36707 3.38355 3.40602 3.41720 3.44770 3.47900 3.48970 3.51050 3.52575 3.53722 3.54562 3.57338 3.57504 3.59262 3.62543 3.63539 3.65323 3.66813 3.69514 3.70302 3.73812 3.75602 3.76600 3.77847 3.78455 3.83124 3.84356 3.85064 3.86660 3.88477 3.91321 3.92234 3.93929 3.96430 3.99837 4.00069 4.00541 4.03821 4.05721 4.07247 4.14310 4.17174 4.17968 4.19391 4.21797 4.23686 4.29672 4.32148 4.37630 4.38641 4.41415 4.43353 4.45149 4.45638 4.50490 4.51462 4.55669 4.59805 4.64477 4.68043 4.72182 4.73555 4.75278 4.75740 4.80721 4.82687 4.84484 4.86457 4.88449 4.90193 4.93865 4.96173 4.96608 4.97496 4.98783 5.01049 5.02057 5.03477 5.04367 5.05291 5.07548 5.09231 5.11753 5.12730 5.13336 5.14971 5.15518 5.16318 5.18856 5.20178 5.21703 5.23389 5.24753 5.25741 5.27559 5.29166 5.29545 5.32716 5.34827 5.35588 5.37866 5.39950 5.41669 5.43722 5.46864 5.48080 5.54470 5.56856 5.60296 5.63941 5.65598 5.68004 5.70344 5.74925 5.79212 5.79535 5.85134 5.87551 5.98231 6.01201 6.05723 6.07980 6.17309 6.17902 6.21537 6.38539 6.60958 7.06745 7.28110 8.22174 11.29913 12.00451 12.28959 12.34804 12.45064 12.59920 13.16255 13.33179 13.82460 14.00480 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 H H C C H H C H H H C H H H C H H H C H H H -0.156271 -0.116188 0.100633 -0.151071 0.140498 0.137704 0.088499 -0.255599 0.124116 0.127434 -0.260648 0.121229 0.126116 0.107642 -0.442004 0.133418 0.132535 0.137500 -0.434364 0.126526 0.127128 0.144739 -0.462776 0.132241 0.136571 0.134394 -0.00000 -0.1370 0.0326 -0.1068 0.1767 -64.1194 -62.4670 -64.0820 0.4054 -1.2929 0.3114 -0.5633 1.0892 -0.5259 0.4054 -1.2929 0.3114 -0.5573 -0.5513 -0.9069 -2.1923 -0.0693 1.8878 -2.8890 0.9090 2.6437 0.5343 -645.7407 -564.4626 -505.7683 6.7827 -7.2519 -9.7662 3.8811 -9.8450 2.2224 -206.5830 -191.6682 -179.7633 -2.7432 -1.5844 4.8866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VOLTA09 EFRATP 2019-02-16T00:00:00.000+01:00 0 Title CardRequired 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.0031099 MP2=-389.6219583 MP3=-389.699432 MP4D=-389.7376114 MP4DQ=-389.6959331 MP4SDQ=-389.7072901 MP4SDTQ=-389.7824318 RMSD=4.683e-09 PG=C01[X(C10H16)] @ 0 0.0030396087 0.0024712161 -0.0035300919 0 -0.0021085676 -0.004761496 1.515947104 0 2.1619454347 -0.0010698625 0.8466155498 0 1.2786553344 -0.0015416945 -0.3970567527 0 -0.8800815765 -0.0854939226 -0.6246643543 0 1.6608186937 -0.0893739025 -1.4078023 0 1.2675450963 0.8541776532 1.8268870993 0 0.4773146105 -1.4435966839 1.9053285992 0 0.3869807166 -1.6165056002 2.9812311195 0 -0.1201327812 -2.2083275301 1.4035941141 0 1.9630647587 -1.442232543 1.4410944648 0 2.6501932655 -1.6194017942 2.2743142191 0 2.1711873411 -2.2049921192 0.6864218561 0 -0.9307073376 0.3075862012 1.9984145171 0 1.7112958249 0.8276823982 3.2986421489 0 2.6479904681 1.3816589545 3.4255536452 0 0.9601977068 1.3225635794 3.9248916449 0 1.8655529608 -0.1732643201 3.7025583988 0 1.128101771 2.331963463 1.4274559289 0 0.3899190057 2.8285077854 2.0675695913 0 2.0778994375 2.8606611317 1.5656963012 0 0.8162850078 2.4601071956 0.3907074896 0 3.6113448563 0.4098715927 0.6482264459 0 4.1202641873 -0.2708823629 -0.043739158 0 3.6910924097 1.4200905051 0.2330761564 0 4.1661896958 0.3891567312 1.5924442364 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/19G4.chk" GTlargeXP (5D, 7F) 0.10000e-02 0.10000e-05 F 579.7411288531 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 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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= 1.20D-06 NBF= 630 NBsUse= 630 1.00D-06 EigRej= -1.00D+00 NBFU= 630 1 Closed 1 1 1 -388.033453464724 -388.077442320484 -0.043988855760 -388.078404437022 -0.000962116538 -388.078469900570 -0.000065463548 -388.078481794957 -0.000011894387 -388.078483087289 -0.000001292332 -388.078483245674 -0.000000158385 -388.078483256729 -0.000000011055 -388.078483257223 -0.000000000494 -388.078483257194 0.000000000030 -388.078483257275 -0.000000000081 -388.078483257236 0.000000000039 -388.078483257 12 3.876322869306e+02 -2.062271997886e+03 7.068200988445e+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. 0.7164299643e-01 0.4175677118e+00 0.7164299643e-01 -0.2237429520e+00 -0.1689190913e+01 -0.2237429520e+00 0.1249341308e+01 -0.2136676817e+01 -0.39021516007415e+03 PT56030.400S 2019-02-16T15:44:57.000+01:00 -11.23042 -11.22971 -11.22300 -11.21453 -11.21420 -11.21317 -11.21199 -11.21035 -11.20675 -11.20082 -1.17902 -1.02838 -1.01295 -1.00216 -0.91724 -0.90498 -0.85344 -0.79337 -0.71645 -0.69242 -0.65961 -0.63526 -0.60874 -0.59035 -0.57365 -0.55666 -0.54220 -0.53155 -0.52258 -0.51412 -0.49966 -0.47592 -0.46267 -0.45512 -0.44879 -0.42951 -0.40473 -0.33330 0.03914 0.04734 0.04811 0.05382 0.06611 0.06748 0.06983 0.07187 0.07557 0.09302 0.09656 0.09875 0.10193 0.10564 0.11278 0.11677 0.13448 0.14939 0.15614 0.15816 0.16123 0.16684 0.17080 0.17477 0.18016 0.18671 0.18778 0.18965 0.19326 0.19729 0.20199 0.20734 0.21186 0.21432 0.22115 0.22397 0.22569 0.23209 0.23472 0.23555 0.23886 0.23979 0.24481 0.24567 0.25639 0.26095 0.26333 0.28219 0.28407 0.29305 0.30281 0.30732 0.31906 0.32613 0.33306 0.33729 0.33943 0.35497 0.36232 0.36663 0.37493 0.38429 0.39065 0.39532 0.39768 0.40585 0.41035 0.42176 0.43077 0.43398 0.43737 0.44398 0.44493 0.44889 0.45790 0.46402 0.47094 0.47380 0.48662 0.50280 0.50941 0.51260 0.52116 0.53031 0.54190 0.54833 0.54986 0.55624 0.56509 0.57958 0.58494 0.59768 0.60465 0.61202 0.62264 0.62765 0.64741 0.66579 0.66817 0.66902 0.67828 0.68682 0.69440 0.70393 0.70814 0.73005 0.73399 0.74395 0.74728 0.75017 0.75917 0.76438 0.76948 0.77326 0.78015 0.78515 0.79296 0.79596 0.80508 0.81140 0.81289 0.81772 0.82650 0.83761 0.84319 0.84698 0.86023 0.86753 0.87893 0.88558 0.88903 0.89675 0.90747 0.92384 0.93295 0.93933 0.94348 0.95131 0.95468 0.96654 0.97941 0.98947 0.99513 1.01875 1.03286 1.04008 1.04437 1.05059 1.06149 1.07266 1.07710 1.08734 1.10155 1.11837 1.13857 1.15133 1.16478 1.17210 1.18583 1.20240 1.21030 1.21797 1.22202 1.23842 1.24987 1.25619 1.26575 1.28332 1.29052 1.30189 1.31606 1.32181 1.32489 1.33595 1.35324 1.36200 1.36665 1.37974 1.39972 1.40590 1.40663 1.41893 1.42529 1.43690 1.43886 1.44982 1.46632 1.46841 1.48967 1.49519 1.50169 1.51524 1.52335 1.53879 1.54836 1.55426 1.56315 1.56579 1.58631 1.59092 1.59217 1.60668 1.61667 1.62233 1.62776 1.63431 1.63859 1.65167 1.66899 1.67999 1.68327 1.69196 1.69736 1.70633 1.72025 1.73402 1.74152 1.75679 1.77066 1.78651 1.78963 1.79706 1.80676 1.82053 1.82213 1.83276 1.83749 1.84590 1.86012 1.86988 1.89021 1.90168 1.91643 1.93186 1.94478 1.98370 1.99081 2.00865 2.02375 2.04349 2.09430 2.09868 2.10481 2.12810 2.15497 2.16366 2.17994 2.19950 2.21398 2.22695 2.25005 2.27189 2.31233 2.33023 2.33492 2.35077 2.35574 2.37857 2.38768 2.40477 2.40735 2.42673 2.42728 2.46903 2.49618 2.50714 2.52006 2.53321 2.56276 2.57637 2.58465 2.60488 2.61750 2.66523 2.67022 2.68234 2.70799 2.72591 2.74003 2.75312 2.80671 2.82621 2.83369 2.84716 2.87710 2.88944 2.97675 3.01502 3.02575 3.07022 3.11001 3.12281 3.15671 3.16999 3.18037 3.20630 3.21741 3.22799 3.25763 3.26917 3.28324 3.30173 3.30823 3.31321 3.32679 3.33677 3.35024 3.36432 3.38323 3.38672 3.40531 3.42055 3.43530 3.43706 3.45455 3.47019 3.47346 3.48486 3.49938 3.52440 3.53368 3.54328 3.56961 3.57714 3.58591 3.60311 3.61542 3.61982 3.63265 3.64383 3.65105 3.66331 3.67611 3.68023 3.68763 3.72484 3.73557 3.75254 3.77188 3.77918 3.78190 3.79710 3.82063 3.82700 3.84907 3.87561 3.87818 3.90035 3.93264 3.93860 3.96198 3.98035 4.00536 4.05047 4.06910 4.07917 4.10544 4.12405 4.14735 4.18110 4.20922 4.23163 4.23465 4.24944 4.25879 4.26844 4.28229 4.29125 4.30880 4.33772 4.35443 4.38314 4.39850 4.40934 4.42913 4.43729 4.45900 4.49221 4.50152 4.52553 4.53068 4.56341 4.57489 4.62779 4.65931 4.67810 4.68833 4.70854 4.71825 4.72990 4.74269 4.75711 4.77373 4.77763 4.79000 4.81208 4.81652 4.82441 4.85432 4.85700 4.86410 4.87431 4.89150 4.90196 4.91327 4.92221 4.93910 4.95554 4.96396 4.97281 4.98490 5.00725 5.02760 5.04382 5.04975 5.07869 5.08852 5.10047 5.14781 5.15536 5.16379 5.18236 5.22191 5.22994 5.24613 5.26918 5.29858 5.32254 5.40127 5.41509 5.52973 5.56333 5.60052 5.72009 5.83129 5.87946 5.91595 5.93272 6.00033 6.05057 6.09638 6.18335 6.20100 6.22687 6.24899 6.26544 6.27474 6.28771 6.30847 6.33309 6.34985 6.65232 7.63179 7.70031 7.71235 7.73823 7.74831 7.77601 7.79202 7.80168 7.80990 7.82277 7.85377 7.89158 7.90295 7.97409 7.98624 8.00056 8.02936 8.05873 8.09189 8.13492 8.17037 8.19122 8.19729 8.21886 8.23908 8.26343 8.32343 8.35769 8.36407 8.40200 8.40394 8.45315 8.50005 8.57148 8.58486 8.62238 8.65814 8.66847 8.73601 8.80355 8.83455 8.92545 8.97327 9.02413 9.12922 9.19389 9.25917 9.31447 9.57062 9.75178 25.29782 25.49798 25.54134 25.56285 25.58819 25.60191 25.63467 25.72785 25.91812 26.78577 28.69526 28.83330 28.86432 28.95920 28.96187 29.01059 29.06513 29.07501 29.11280 29.14246 29.16343 29.17004 29.18276 29.20192 29.23827 29.26550 29.28857 29.35574 29.39543 29.51400 29.66797 29.73388 29.76775 29.85700 29.89677 30.05722 30.07779 30.15227 30.19028 30.50167 45.01304 45.04213 45.04487 45.05000 45.06124 45.06979 45.07458 45.08254 45.08455 45.09512 45.10208 45.11396 45.12295 45.13632 45.14225 45.14441 45.15475 45.17252 45.18174 45.19025 45.20057 45.20432 45.21387 45.21806 45.24015 45.24578 45.25071 45.26601 45.27755 45.28834 45.29814 45.30664 45.31814 45.33056 45.34314 45.34893 45.36402 45.36531 45.40399 45.42318 45.43620 45.44982 45.48200 45.49015 45.55095 45.56755 45.58735 45.61030 45.67015 45.73615 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 H H C C H H C H H H C H H H C H H H C H H H -0.129874 -0.350955 0.235174 -0.649262 0.171768 0.158941 -0.126313 -0.342097 0.129002 0.144201 -0.555216 0.113953 0.148472 0.147649 -0.269994 0.127192 0.134337 0.163354 -0.446048 0.135323 0.122404 0.177233 0.378664 0.130175 0.125631 0.126284 -0.00000 -0.0423 -0.0284 -0.2340 0.2395 -65.0522 -63.0769 -65.0611 0.6054 -1.1534 0.2168 -0.6555 1.3198 -0.6644 0.6054 -1.1534 0.2168 0.6541 -0.8469 -2.5933 -1.9545 -0.4644 1.3429 -2.6120 0.5935 2.4864 0.7099 -662.1973 -575.0748 -521.3481 8.6293 -5.6551 -8.5859 3.6613 -9.3124 1.8153 -210.9790 -195.9548 -183.7844 -3.4383 -1.5835 5.0610 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VOLTA09 EFRATP 2019-02-16T00:00:00.000+01:00 0 TitleCard Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.0784833 MP2=-390.2151601 RMSD=2.042e-09 PG=C01 [X(C10H16)] @ 0 0.0030396087 0.0024712161 -0.0035300919 0 -0.0021085676 -0.004761496 1.515947104 0 2.1619454347 -0.0010698625 0.8466155498 0 1.2786553344 -0.0015416945 -0.3970567527 0 -0.8800815765 -0.0854939226 -0.6246643543 0 1.6608186937 -0.0893739025 -1.4078023 0 1.2675450963 0.8541776532 1.8268870993 0 0.4773146105 -1.4435966839 1.9053285992 0 0.3869807166 -1.6165056002 2.9812311195 0 -0.1201327812 -2.2083275301 1.4035941141 0 1.9630647587 -1.442232543 1.4410944648 0 2.6501932655 -1.6194017942 2.2743142191 0 2.1711873411 -2.2049921192 0.6864218561 0 -0.9307073376 0.3075862012 1.9984145171 0 1.7112958249 0.8276823982 3.2986421489 0 2.6479904681 1.3816589545 3.4255536452 0 0.9601977068 1.3225635794 3.9248916449 0 1.8655529608 -0.1732643201 3.7025583988 0 1.128101771 2.331963463 1.4274559289 0 0.3899190057 2.8285077854 2.0675695913 0 2.0778994375 2.8606611317 1.5656963012 0 0.8162850078 2.4601071956 0.3907074896 0 3.6113448563 0.4098715927 0.6482264459 0 4.1202641873 -0.2708823629 -0.043739158 0 3.6910924097 1.4200905051 0.2330761564 0 4.1661896958 0.3891567312 1.5924442364 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/19G4.chk" GFHFB1 (5D, 7F) 0.10000e-02 0.10000e-05 F 579.7411288531 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 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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= 6.77D-06 NBF= 830 NBsUse= 830 1.00D-06 EigRej= -1.00D+00 NBFU= 830 1 Closed 1 1 1 -388.102493351526 -388.107799015494 -0.005305663968 -388.107825662261 -0.000026646768 -388.107825839039 -0.000000176777 -388.107825887223 -0.000000048184 -388.107825889444 -0.000000002221 -388.107825889690 -0.000000000246 -388.107825889688 0.000000000002 -388.107825890 8 3.876155522617e+02 -2.062302621129e+03 7.068381141243e+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. PT12629.900S 2019-02-16T15:58:10.000+01:00 -11.23091 -11.23022 -11.22355 -11.21512 -11.21454 -11.21379 -11.21234 -11.21101 -11.20746 -11.20153 -1.17890 -1.02826 -1.01282 -1.00202 -0.91720 -0.90489 -0.85337 -0.79331 -0.71643 -0.69239 -0.65963 -0.63533 -0.60878 -0.59040 -0.57367 -0.55673 -0.54228 -0.53163 -0.52268 -0.51419 -0.49972 -0.47595 -0.46269 -0.45514 -0.44882 -0.42952 -0.40475 -0.33345 0.03804 0.04650 0.04965 0.05034 0.06524 0.06671 0.06786 0.07099 0.08248 0.09300 0.09511 0.09889 0.10656 0.11041 0.11173 0.11496 0.12946 0.13678 0.14207 0.14588 0.14838 0.15049 0.15313 0.15770 0.16071 0.16950 0.17394 0.17852 0.18229 0.18753 0.19176 0.19310 0.19762 0.20157 0.20581 0.21181 0.21567 0.21896 0.22762 0.24888 0.25224 0.26608 0.27493 0.28201 0.29196 0.30014 0.30394 0.30807 0.31656 0.32200 0.33176 0.33536 0.34282 0.34653 0.35120 0.35917 0.36571 0.37694 0.38261 0.38641 0.38874 0.39677 0.40253 0.40982 0.41590 0.42672 0.42996 0.43855 0.44753 0.45204 0.46093 0.46577 0.47327 0.47560 0.48791 0.48895 0.49766 0.51026 0.51538 0.52262 0.52850 0.53355 0.53795 0.54837 0.56365 0.57228 0.57831 0.58772 0.59386 0.59751 0.60188 0.61259 0.61497 0.62060 0.63143 0.63350 0.63998 0.65062 0.65228 0.66868 0.67408 0.67791 0.68062 0.69256 0.69972 0.70892 0.71253 0.72835 0.73505 0.75983 0.76261 0.77162 0.78850 0.80208 0.80593 0.80973 0.82297 0.83880 0.84623 0.85277 0.88307 0.88682 0.89504 0.90677 0.91601 0.92943 0.93293 0.95134 0.95726 0.97143 0.99126 0.99468 0.99983 1.00493 1.01502 1.01980 1.02705 1.03587 1.04559 1.05414 1.05857 1.07112 1.08019 1.08238 1.09279 1.09750 1.10406 1.11532 1.12148 1.12545 1.14022 1.14482 1.15348 1.15465 1.15871 1.16658 1.17192 1.18333 1.18969 1.19374 1.20667 1.21635 1.22355 1.23970 1.25326 1.25555 1.26192 1.27879 1.28722 1.29983 1.31316 1.32472 1.33846 1.35752 1.36452 1.38318 1.38824 1.40835 1.42154 1.42741 1.43520 1.44490 1.45147 1.46208 1.47984 1.48352 1.50491 1.51388 1.52901 1.54046 1.55018 1.56288 1.57410 1.60127 1.60711 1.62184 1.62256 1.63369 1.64202 1.65273 1.66537 1.67264 1.67744 1.68430 1.69219 1.70089 1.72115 1.73219 1.74044 1.75217 1.76346 1.76881 1.77186 1.79225 1.79583 1.80204 1.81218 1.81803 1.82325 1.83656 1.84455 1.85611 1.86450 1.86640 1.87131 1.88197 1.89475 1.90582 1.91471 1.92932 1.94312 1.95667 1.96603 1.97199 1.97783 1.98745 2.00517 2.01430 2.03013 2.03522 2.04506 2.05957 2.06295 2.07061 2.08109 2.08954 2.09390 2.10977 2.12145 2.13451 2.13722 2.14538 2.15299 2.15794 2.16572 2.17960 2.18329 2.18844 2.20403 2.21684 2.21942 2.22541 2.22859 2.23884 2.24684 2.25682 2.25994 2.26817 2.27604 2.28637 2.29182 2.29682 2.30546 2.31823 2.33260 2.33777 2.34840 2.35211 2.36031 2.37351 2.39865 2.40784 2.41942 2.42365 2.43237 2.44002 2.45483 2.45774 2.46695 2.48434 2.49917 2.50728 2.53218 2.53894 2.55186 2.56123 2.56620 2.57392 2.58552 2.59152 2.60972 2.62767 2.62897 2.63457 2.65904 2.66971 2.68401 2.69231 2.70530 2.70883 2.72167 2.73956 2.75307 2.76465 2.77223 2.77897 2.82709 2.83039 2.84303 2.84662 2.86313 2.87501 2.88344 2.88971 2.89799 2.91615 2.93447 2.93819 2.95226 2.97660 2.98509 2.99054 3.00115 3.00992 3.04598 3.05776 3.07975 3.08781 3.11195 3.12989 3.15458 3.15856 3.17272 3.18081 3.20060 3.21200 3.23246 3.24721 3.26400 3.27276 3.28955 3.29425 3.31717 3.35462 3.36299 3.36657 3.38570 3.40651 3.41292 3.41973 3.43431 3.45842 3.47216 3.49220 3.49932 3.51163 3.52192 3.55084 3.57915 3.58792 3.59196 3.61384 3.63272 3.64916 3.67056 3.68498 3.69223 3.72831 3.74497 3.75289 3.76760 3.77294 3.79620 3.80974 3.83192 3.83649 3.84826 3.86421 3.88233 3.90366 3.90550 3.92349 3.94322 3.95698 3.96528 3.97956 3.99617 4.00347 4.01179 4.02206 4.03485 4.04493 4.07451 4.10763 4.12270 4.15048 4.15952 4.17749 4.19470 4.20771 4.22507 4.25768 4.26593 4.29186 4.29619 4.30986 4.31775 4.32118 4.33293 4.34389 4.34851 4.35990 4.36608 4.36660 4.38359 4.40053 4.41610 4.41886 4.42925 4.43632 4.44206 4.45068 4.46355 4.47279 4.50387 4.51076 4.51857 4.52954 4.53042 4.53957 4.55696 4.56381 4.56767 4.57269 4.57718 4.58428 4.59112 4.60270 4.61840 4.62445 4.64046 4.64305 4.65927 4.67036 4.67826 4.69081 4.70685 4.70985 4.71585 4.72280 4.73590 4.76028 4.76864 4.78401 4.78770 4.79699 4.80416 4.81239 4.83353 4.84457 4.85868 4.86624 4.87797 4.88482 4.91406 4.92399 4.93196 4.94789 4.95065 4.97500 4.98203 4.98734 5.00413 5.00642 5.03315 5.03780 5.03854 5.07068 5.07864 5.09381 5.10266 5.10944 5.12194 5.13515 5.14332 5.15779 5.17022 5.18414 5.19921 5.20934 5.22320 5.23215 5.24025 5.26331 5.28482 5.28660 5.30085 5.31611 5.32797 5.34577 5.36300 5.37810 5.38730 5.41086 5.44402 5.44952 5.45475 5.47487 5.48594 5.49917 5.51829 5.52188 5.55478 5.58026 5.61412 5.62810 5.63012 5.64500 5.64949 5.65368 5.67958 5.68495 5.69721 5.70414 5.72094 5.74386 5.75635 5.77429 5.79215 5.83000 5.84862 5.88682 5.89499 5.91878 5.94600 5.97427 5.98354 6.01051 6.01457 6.03495 6.07315 6.12087 6.12361 6.15638 6.16128 6.17240 6.19973 6.21955 6.22831 6.23894 6.25738 6.27010 6.28059 6.29189 6.31909 6.32648 6.34349 6.35867 6.36251 6.37358 6.39065 6.39453 6.40961 6.41837 6.43478 6.44719 6.45384 6.46932 6.48323 6.49027 6.49610 6.52217 6.52995 6.53568 6.54663 6.55880 6.56654 6.57048 6.58129 6.59319 6.61455 6.62518 6.63668 6.64231 6.66957 6.68120 6.69093 6.69466 6.70777 6.72110 6.73805 6.74417 6.75907 6.76574 6.77152 6.79181 6.81359 6.82432 6.83427 6.83769 6.86666 6.87206 6.87929 6.89309 6.89984 6.91220 6.94189 6.94768 6.96218 6.97262 6.99218 7.00169 7.01312 7.01653 7.02815 7.04729 7.05284 7.05449 7.07633 7.09372 7.10439 7.11225 7.13135 7.13707 7.15861 7.16350 7.18008 7.18497 7.18843 7.20409 7.23556 7.24542 7.26692 7.27139 7.29229 7.30774 7.32076 7.32869 7.33709 7.33815 7.35972 7.36729 7.37297 7.37830 7.40647 7.41536 7.41598 7.43459 7.44985 7.45058 7.48212 7.48358 7.51166 7.52117 7.53052 7.55778 7.56127 7.56975 7.58047 7.58436 7.60252 7.60937 7.64358 7.66168 7.66939 7.68411 7.69814 7.70095 7.71153 7.72422 7.72568 7.73932 7.73956 7.75361 7.77049 7.77428 7.78315 7.79602 7.80663 7.82312 7.83288 7.86675 7.87333 7.90501 7.90973 7.92038 7.94306 7.95294 7.97505 7.98360 7.99125 8.01973 8.04764 8.06539 8.08296 8.10591 8.10919 8.14296 8.15052 8.16470 8.17328 8.20644 8.22019 8.23442 8.24200 8.25580 8.26183 8.30413 8.31309 8.32158 8.33163 8.35145 8.37042 8.38914 8.41961 8.42737 8.44837 8.45833 8.46623 8.49010 8.51374 8.52285 8.54954 8.55763 8.57642 8.60242 8.62454 8.64178 8.64641 8.69033 8.71481 8.77283 8.80868 8.82858 8.89481 8.92548 9.04329 9.08638 9.09882 9.14173 9.20241 9.23516 9.25484 9.29731 9.34456 9.36863 9.41143 9.46430 9.50579 9.53806 9.55438 9.58066 9.70777 9.71977 9.79132 10.09753 10.35291 10.35404 10.38292 10.41604 10.51275 10.51697 10.53672 10.57511 10.58700 10.60148 10.61324 10.63540 10.66176 10.75023 10.78065 10.89174 24.01258 24.15906 24.17139 24.30225 24.46613 24.68995 24.76701 25.25884 25.42600 25.69228 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 H H C C H H C H H H C H H H C H H H C H H H -0.200019 -0.140304 0.251917 -0.273636 0.124105 0.112310 0.186689 -0.156679 0.071309 0.086866 -0.219075 0.063264 0.082077 0.097026 -0.320346 0.093106 0.097255 0.082410 -0.306610 0.087589 0.083923 0.107659 -0.302147 0.101435 0.097343 0.092534 -0.00000 -0.0448 -0.0281 -0.2312 0.2372 -65.0352 -63.0726 -65.0496 0.5896 -1.1631 0.2227 -0.6494 1.3132 -0.6638 0.5896 -1.1631 0.2227 0.5696 -0.8840 -2.5504 -1.9597 -0.4080 1.3846 -2.6132 0.6005 2.5078 0.7003 -661.9861 -574.9783 -521.0349 8.4722 -5.8260 -8.6062 3.6872 -9.3217 1.8941 -210.9671 -195.9646 -183.8650 -3.4536 -1.6437 5.0375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VOLTA09 EFRATP 2019-02-16T00:00:00.000+01:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.1078259 RMSD=3.848e-09 Dipole=0.0177236,-0.0609901,0.0683474 Quadrupole=0.964509,-1.3703137,0.4058047,0.0479597,-0.3058507,0.3163275 PG=C01 [X(C10H16)] @ 0 0.0030396087 0.0024712161 -0.0035300919 0 -0.0021085676 -0.004761496 1.515947104 0 2.1619454347 -0.0010698625 0.8466155498 0 1.2786553344 -0.0015416945 -0.3970567527 0 -0.8800815765 -0.0854939226 -0.6246643543 0 1.6608186937 -0.0893739025 -1.4078023 0 1.2675450963 0.8541776532 1.8268870993 0 0.4773146105 -1.4435966839 1.9053285992 0 0.3869807166 -1.6165056002 2.9812311195 0 -0.1201327812 -2.2083275301 1.4035941141 0 1.9630647587 -1.442232543 1.4410944648 0 2.6501932655 -1.6194017942 2.2743142191 0 2.1711873411 -2.2049921192 0.6864218561 0 -0.9307073376 0.3075862012 1.9984145171 0 1.7112958249 0.8276823982 3.2986421489 0 2.6479904681 1.3816589545 3.4255536452 0 0.9601977068 1.3225635794 3.9248916449 0 1.8655529608 -0.1732643201 3.7025583988 0 1.128101771 2.331963463 1.4274559289 0 0.3899190057 2.8285077854 2.0675695913 0 2.0778994375 2.8606611317 1.5656963012 0 0.8162850078 2.4601071956 0.3907074896 0 3.6113448563 0.4098715927 0.6482264459 0 4.1202641873 -0.2708823629 -0.043739158 0 3.6910924097 1.4200905051 0.2330761564 0 4.1661896958 0.3891567312 1.5924442364 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 12 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/19G4.chk" GFHFB2 (5D, 7F) 0.10000e-02 0.10000e-05 F 579.7411288531 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 1.519503 0.000000 2.320266 2.265204 0.000000 1.334944 2.302162 1.525425 0.000000 1.083258 2.315075 3.380195 2.172326 0.000000 2.174545 3.364639 2.311131 1.084145 2.658852 0.000000 2.382185 1.564123 1.578712 2.382919 3.391959 3.392369 0.000000 2.441268 1.565794 2.457588 2.832428 3.176135 3.769806 2.431128 0.000000 3.417206 2.212728 3.211965 3.849158 4.117272 4.818548 2.865690 1.093446 0.000000 2.623509 2.209583 3.223367 3.173146 3.032784 3.945339 3.388770 1.092472 1.759647 0.000000 2.831220 2.435946 1.571594 2.433682 3.767171 3.168247 2.430243 1.556589 2.210528 2.219914 0.000000 3.850515 3.196387 2.212625 3.410984 4.818692 4.108264 2.868885 2.210986 2.371048 2.963055 1.094436 0.000000 3.170141 3.201928 2.209756 2.612610 3.939729 3.020280 3.387588 2.221410 2.965781 2.400936 1.093000 1.758910 0.000000 2.229969 1.092077 3.314575 3.273397 2.652851 4.298360 2.271673 2.248962 2.530684 2.709366 3.427300 4.075813 4.201919 0.000000 3.808340 2.608969 2.627232 3.812215 4.789725 4.795223 1.537426 2.936450 2.797966 4.020285 2.943872 2.814071 4.028934 2.990196 0.000000 4.544947 3.548490 2.966328 4.289601 5.568132 5.147793 2.177062 3.873627 3.781346 4.963752 3.518745 3.214300 4.538089 3.999680 1.095625 0.000000 4.253386 2.913904 3.559773 4.531436 5.105655 5.560761 2.171513 3.458823 3.139618 4.471157 3.849557 3.773016 4.939416 2.883924 1.096013 1.761101 0.000000 4.151497 2.880594 2.876440 4.144971 5.125531 5.115148 2.220674 2.602112 2.188478 3.656456 2.594997 2.178728 3.649440 3.309742 1.090338 1.762591 1.762555 0.000000 2.956352 2.597208 2.617108 2.965933 3.753412 3.766345 1.537153 3.860925 4.307422 4.708811 3.865476 4.318243 4.713929 2.943262 2.470691 2.684313 2.698938 3.463537 0.000000 3.524998 2.912969 3.554900 3.856607 4.165625 4.712476 2.173968 4.276077 4.537943 5.105950 4.594179 4.993544 5.515125 2.846732 2.695344 3.006057 2.458197 3.723079 1.096000 0.000000 3.864811 3.541123 2.951888 3.561376 4.714569 4.209318 2.179649 4.604765 4.990788 5.527411 4.306229 4.571720 5.142244 3.969528 2.696387 2.443669 3.029984 3.716985 1.095786 1.761303 0.000000 2.618543 2.830461 2.841839 2.625657 3.223154 3.232295 2.201195 4.200938 4.849112 4.867967 4.200794 4.853204 4.866863 3.204692 3.452816 3.705197 3.715531 4.359354 1.090182 1.769004 1.769947 0.000000 3.689259 3.739239 1.519536 2.589077 4.694523 2.877682 2.660836 3.851986 4.466054 4.620549 2.603028 2.772350 2.985469 4.739589 3.287774 3.096122 4.312554 3.566060 3.235449 4.271056 3.033080 3.475938 0.000000 4.126485 4.415586 2.168073 2.876129 5.037390 2.818242 3.592076 4.294788 4.989845 4.881540 2.868850 3.058265 2.841270 5.478807 4.263975 4.115152 5.317436 4.373557 4.229924 5.289548 4.070393 4.308518 1.096012 0.000000 3.958202 4.161213 2.175872 2.870184 4.888572 3.015456 2.955346 4.617954 5.262169 5.390822 3.555036 3.806394 3.956875 5.071008 3.697058 3.358787 4.593125 4.231865 2.971023 4.030726 2.540376 3.061209 1.095104 1.766410 0.000000 4.475319 4.187569 2.173829 3.528259 5.532243 3.937938 2.945055 4.130942 4.498203 5.015491 2.868911 2.607201 3.395662 5.113690 3.021576 2.578814 4.073075 3.172039 3.609944 4.520663 3.235739 4.117629 1.095367 1.764896 1.770995 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:15,19,23,1,8,4,11,2,7,3/E:(1,2)/CRV:4.3,6.3/rA:26C3CCC3HHCCHHCHHHCHHHCHHHCHHH/rB:s1;;s1s3;s1;s4;s2s3;s2;s8;s8;s3s8;s11;s11;s2;s7;s15;s15;s15;s7;s19;s19;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311335 1.5140868 1.4151327 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= 2.05D-06 NBF= 1334 NBsUse= 1334 1.00D-06 EigRej= -1.00D+00 NBFU= 1334 1 Closed 1 1 1 -388.112656780102 -388.113697302869 -0.001040522767 -388.113701572354 -0.000004269485 -388.113701609263 -0.000000036909 -388.113701624778 -0.000000015514 -388.113701625044 -0.000000000267 -388.113701625138 -0.000000000094 -388.113701625 7 3.876368812214e+02 -2.062342313905e+03 7.068506022052e+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-VOLTA09 EFRATP 2019-02-16T00:00:00.000+01:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A MP2/GTBas1=-389.2763325 MP4/GTBas1=-389.4180309 CCSD(T)/G3Bas1=-389.4187337 MP2/GTBas2=-389.2954925 MP4/GTBas2=-389.4387556 MP2/GTBas3=-389.6219583 MP4/GTBas3=-389.7824318 HF/GTLargeXP=-388.0784833 MP2/GTLargeXP=-390.2151601 HF/GFHFB1=-388.1078259 HF/GFHFB2=-388.1137016 G4=-390.3771617 FreqCoord=0.0057440281,0.0046699217,-0.0066709069,-0.0039846153,-0.0089979234,2.8647248458,4.0854847679,-0.0020217471,1.599871522,2.4163083897,-0.0029133805,-0.7503285185,-1.6631131469,-0.1615600989,-1.1804445493,3.1384924737,-0.1688921984,-2.6603607845,2.3953130825,1.6141618262,3.4523162781,0.9019938891,-2.728002367,3.6005492299,0.7312875698,-3.0547528633,5.6337103298,-0.2270180551,-4.1731342252,2.6524084656,3.7096547587,-2.7254245142,2.7232738581,5.008139449,-3.0602258766,4.2978309954,4.1029494399,-4.1668312122,1.2971493139,-1.7587819702,0.5812536799,3.7764561206,3.2338804272,1.5640930507,6.2335302444,5.0039767652,2.6109570216,6.4733582144,1.8145106912,2.4992829474,7.4169702775,3.5253841667,-0.3274221122,6.9968213339,2.1318033879,4.4067722775,2.6975007604,0.7368401316,5.3451050556,3.907140271,3.9266608512,5.405866074,2.9587372034,1.5425551044,4.6489288367,0.7383301501,6.8244527198,0.7745450565,1.2249704495,7.7861708749,-0.5118934778,-0.0826550295,6.9751537548,2.6835821267,0.4404501017,7.872957508,0.7353996414,3.0092834755 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13.59959 13.61906 13.63579 13.64197 13.65849 13.68276 13.69310 13.74443 13.75490 13.78597 13.80067 13.82470 13.84660 13.92475 13.96365 13.98874 14.02824 14.07006 14.13346 14.23271 14.31848 14.37404 14.43255 14.66667 14.75528 14.78086 14.85269 14.86229 14.90219 14.93104 14.98332 15.05988 15.07894 15.13566 15.16727 15.25618 15.27152 15.35165 15.49656 15.60661 15.81214 16.07472 17.22271 17.24544 17.33055 17.36745 17.61295 17.64616 17.64728 17.66374 17.72062 17.73086 17.76011 17.81917 17.83661 17.95605 18.19061 18.26321 39.11698 40.43758 40.48760 40.49723 40.53060 40.64244 40.68310 40.93141 40.99156 41.52453 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 H H C C H H C H H H C H H H C H H H C H H H -0.274881 -0.201261 0.388935 -0.343911 0.210916 0.207938 0.435824 -0.356770 0.163667 0.171345 -0.395751 0.163654 0.168590 0.189671 -0.693552 0.172733 0.173159 0.171565 -0.699167 0.168673 0.167626 0.193505 -0.706071 0.174819 0.177422 0.171321 -0.00000 -0.0440 -0.0292 -0.2329 0.2388 -65.0209 -63.0610 -65.0333 0.5925 -1.1540 0.2199 -0.6491 1.3107 -0.6616 0.5925 -1.1540 0.2199 0.5819 -0.8822 -2.5640 -1.9561 -0.4214 1.3614 -2.6036 0.5931 2.4974 0.7053 -661.7759 -574.8627 -520.8390 8.4566 -5.7451 -8.5336 3.6709 -9.2674 1.8723 -210.8738 -195.8798 -183.7678 -3.4486 -1.6329 5.0258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VOLTA09 EFRATP 2019-02-16T00:00:00.000+01:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.1137016 RMSD=6.475e-09 Dipole=0.0177982,-0.0609941,0.0691925 Quadrupole=0.9640277,-1.3642255,0.4001978,0.0478003,-0.3072536,0.3117036 PG=C01 [X(C10H16)] @ 0 0.0030396087 0.0024712161 -0.0035300919 0 -0.0021085676 -0.004761496 1.515947104 0 2.1619454347 -0.0010698625 0.8466155498 0 1.2786553344 -0.0015416945 -0.3970567527 0 -0.8800815765 -0.0854939226 -0.6246643543 0 1.6608186937 -0.0893739025 -1.4078023 0 1.2675450963 0.8541776532 1.8268870993 0 0.4773146105 -1.4435966839 1.9053285992 0 0.3869807166 -1.6165056002 2.9812311195 0 -0.1201327812 -2.2083275301 1.4035941141 0 1.9630647587 -1.442232543 1.4410944648 0 2.6501932655 -1.6194017942 2.2743142191 0 2.1711873411 -2.2049921192 0.6864218561 0 -0.9307073376 0.3075862012 1.9984145171 0 1.7112958249 0.8276823982 3.2986421489 0 2.6479904681 1.3816589545 3.4255536452 0 0.9601977068 1.3225635794 3.9248916449 0 1.8655529608 -0.1732643201 3.7025583988 0 1.128101771 2.331963463 1.4274559289 0 0.3899190057 2.8285077854 2.0675695913 0 2.0778994375 2.8606611317 1.5656963012 0 0.8162850078 2.4601071956 0.3907074896 0 3.6113448563 0.4098715927 0.6482264459 0 4.1202641873 -0.2708823629 -0.043739158 0 3.6910924097 1.4200905051 0.2330761564 0 4.1661896958 0.3891567312 1.5924442364