Gaussian 16 GINC-EXCITON03 EFRATP Title Card Required ES64L-G16RevA.03 22-Sep-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 (6D, 7F) GTBas3 72 72 C1[X(C10H16)] C1[X(C10H16)] RB3LYP GTBas3 Freq #popt=calcall freq g4 test integral=ultrafine scf=tight 1.56464 1.56576 1.54786 1.5481 1.09222 1.5368 1.53782 1.51687 1.55563 1.0935 1.0938 1.09191 1.09258 1.09478 1.09451 1.08969 1.09446 1.09008 1.09483 1.09161 1.09116 1.09246 1.32923 1.08564 1.0851 92.56314 102.37331 102.73742 115.3297 114.22579 107.42081 101.77308 102.45897 112.11532 112.10603 111.75983 111.32746 110.1141 110.30203 113.86611 110.10652 113.3006 110.52402 116.31611 111.21888 110.98144 127.28167 121.68016 121.54491 -55.04233 55.5867 -179.54501 -173.4488 127.92898 172.6363 62.91144 -83.35735 156.19456 84.02813 -156.4895 58.66221 -59.53994 179.43889 54.633 174.63936 -63.8125 -62.44312 156.52521 -84.13069 144.48685 179.11515 -0.87215 120.107 AuxInfo=1/0/N:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /private/chem/g16E01/g16/l1.exe "/var/spool/scratch/efratp/g16/09cat9-pro2g4/Gau-15032.inp" -scrdir="/var/spool/scratch/efratp/g16/09cat9-pro2g4/" chk=/home/qnt/efratp/g16/09cat9-pro2.chk mem=10GB nprocshared=4 #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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 10 10 24 24 2 3 7 8 4 5 6 9 10 21 9 11 12 10 13 14 15 16 17 18 19 20 24 22 23 25 26 1.5646 1.5658 1.5368 1.5378 1.5479 1.5481 1.0922 1.5169 1.5556 1.0916 1.5313 1.0935 1.0938 1.5635 1.0919 1.0926 1.0948 1.0945 1.0897 1.0945 1.0901 1.0948 1.3292 1.0912 1.0925 1.0856 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 7 1 1 1 4 4 5 1 1 1 9 9 10 2 2 2 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 4 3 3 3 5 5 22 9 9 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 24 24 24 3 7 8 7 8 8 4 5 6 5 6 6 9 10 21 10 21 21 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 24 24 5 22 23 22 23 23 25 26 26 92.5631 114.2258 114.33 114.5221 113.5011 107.4208 102.3733 102.7374 115.3297 106.7633 114.1056 114.1851 101.7731 102.459 116.3161 106.1769 114.3221 114.2557 102.1071 112.1153 112.106 111.1918 112.3502 107.0549 102.995 111.7598 111.3275 111.6137 112.3275 106.9152 110.1141 110.302 113.8661 107.2699 107.4733 107.5553 110.1065 113.3006 110.524 107.1778 107.3601 108.1411 105.5214 127.2817 127.1966 103.0341 111.2189 110.9814 112.6936 111.6942 107.2742 121.6802 121.5449 116.7749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 10 10 21 21 1 1 1 9 9 9 21 21 21 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 24 4 5 6 4 5 6 4 5 6 9 10 21 9 10 21 9 10 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 4 24 4 24 4 24 5 22 23 5 22 23 5 22 23 3 24 3 24 3 24 3 22 23 3 22 23 3 22 23 25 26 25 26 -55.0423 55.5867 -179.545 -173.4488 -62.8198 62.0485 62.2359 172.865 -62.2667 54.4794 -55.2455 179.4 172.6363 62.9114 -62.4431 -63.5012 -173.2261 61.4194 -69.2668 172.5311 51.5099 -174.2875 67.5103 -53.5108 58.6622 -59.5399 179.4389 -177.4984 -57.4921 64.0561 -73.0133 46.993 168.5412 54.633 174.6394 -63.8125 35.7367 -83.3574 156.1946 -71.8305 169.0754 48.6273 161.0469 41.9529 -78.4952 -35.9155 84.0281 -156.4895 71.3936 -168.6628 -49.1804 -161.5309 -41.5873 77.8951 -35.3415 144.4869 71.5118 -108.6598 -161.5809 18.2475 35.5489 156.5252 -84.1307 -70.8107 50.1656 169.5097 162.242 -76.7816 42.5625 -0.1625 -179.9911 119.5818 -60.2468 -120.4501 59.7213 0.1707 -119.7951 119.3568 -119.8735 120.1606 -0.6875 120.0574 0.0916 -120.7565 179.1151 -0.8721 -1.0924 178.9203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 573.4122900527 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= 3.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00123 0.00235 0.00367 0.00594 0.01227 0.01880 0.02082 0.02611 0.02747 0.03063 0.03326 0.03519 0.03682 0.03946 0.04212 0.04294 0.04389 0.04430 0.04452 0.04527 0.04792 0.05126 0.05363 0.05622 0.05884 0.05906 0.06330 0.06596 0.07449 0.07583 0.07759 0.08492 0.09742 0.10063 0.10529 0.11126 0.11760 0.11974 0.12560 0.14472 0.14545 0.14801 0.15280 0.15947 0.18444 0.19416 0.21628 0.22004 0.22849 0.24112 0.25675 0.26080 0.26973 0.28470 0.30652 0.32799 0.33046 0.33102 0.33198 0.33339 0.33489 0.33555 0.33677 0.33758 0.33856 0.33908 0.34147 0.34740 0.34990 0.35565 0.35817 0.63316 RFO step: Lambda=-1.35510679D-09. 1 2 0.00017411 0.00000004 0.00000005 0.00000002 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 2.95474 2.95592 2.90308 2.90538 2.92475 2.92465 2.06496 2.86468 2.93895 2.06393 2.89278 2.06846 2.06951 2.95387 2.06523 2.06687 2.07129 2.07069 2.06156 2.07067 2.06229 2.07115 2.50883 2.06432 2.06624 2.05243 2.05158 1.61588 1.99397 1.99557 2.00004 1.97982 1.87409 1.78689 1.79357 2.01475 1.86291 1.99008 1.99245 1.77510 1.78947 2.03204 1.85366 1.99478 1.99230 1.78145 1.95710 1.95636 1.94322 1.96321 1.86453 1.79702 1.95137 1.94366 1.94857 1.96110 1.86418 1.92333 1.92659 1.98799 1.87042 1.87468 1.87622 1.92303 1.97604 1.93175 1.86948 1.87162 1.88789 1.84188 2.22201 2.21928 1.79824 1.94093 1.93783 1.96704 1.95007 1.87100 2.12632 2.12360 2.03327 -0.96046 0.97008 -3.13284 -3.02876 -1.09821 1.08205 1.08536 3.01590 -1.08702 0.95301 -0.96262 3.13292 3.01620 1.10057 -1.08708 -1.10615 -3.02178 1.07376 -1.21227 3.00829 0.89581 -3.04661 1.17395 -0.93853 1.02034 -1.04229 3.12842 -3.11608 -1.02305 1.09999 -1.29262 0.80041 2.92345 0.93543 3.02846 -1.13168 0.62060 -1.46077 2.72524 -1.25721 2.94460 0.84742 2.80925 0.72788 -1.36930 -0.62809 1.46602 -2.73320 1.24499 -2.94409 -0.86012 -2.82289 -0.72878 1.35519 -0.62071 2.51539 1.24530 -1.90179 -2.82527 0.31083 0.61800 2.72950 -1.47194 -1.23767 0.87384 2.95558 2.83141 -1.34026 0.74148 0.00130 -3.13481 2.09243 -1.04368 -2.09856 1.04851 0.00533 -2.08828 2.08680 -2.09070 2.09887 -0.00923 2.09845 0.00484 -2.10327 3.12748 -0.01390 -0.02075 3.12105 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 -0.00007 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00002 0.00005 0.00006 -0.00002 0.00004 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 -0.00007 0.00006 0.00004 0.00002 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00006 0.00006 -0.00009 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00004 0.00004 0.00002 -0.00004 -0.00003 -0.00002 0.00003 -0.00003 0.00007 -0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00002 -0.00003 0.00006 0.00005 -0.00012 0.00001 -0.00000 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00004 0.00008 0.00006 0.00007 0.00005 0.00004 0.00004 -0.00008 -0.00007 -0.00008 -0.00011 -0.00010 -0.00011 -0.00008 -0.00008 -0.00008 -0.00044 -0.00047 -0.00043 -0.00044 -0.00048 -0.00044 -0.00044 -0.00047 -0.00043 -0.00008 -0.00014 -0.00002 -0.00009 -0.00015 -0.00003 -0.00004 -0.00010 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00004 -0.00009 -0.00007 -0.00010 -0.00009 -0.00015 -0.00007 -0.00013 -0.00012 -0.00018 -0.00006 -0.00006 -0.00009 -0.00004 -0.00004 -0.00007 -0.00001 -0.00000 -0.00003 0.00010 0.00016 0.00013 0.00019 0.00009 0.00015 0.00006 0.00006 0.00009 0.00004 0.00004 0.00007 0.00007 0.00008 0.00010 0.00003 0.00003 -0.00004 -0.00004 0.00006 0.00009 0.00002 0.00004 0.00000 0.00002 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2.06230 2.07116 2.50884 2.06433 2.06624 2.05243 2.05158 1.61587 1.99397 1.99554 2.00003 1.97985 1.87410 1.78688 1.79358 2.01474 1.86292 1.99008 1.99245 1.77512 1.78947 2.03204 1.85365 1.99479 1.99230 1.78146 1.95709 1.95637 1.94321 1.96322 1.86453 1.79702 1.95136 1.94366 1.94857 1.96110 1.86417 1.92333 1.92660 1.98799 1.87042 1.87468 1.87622 1.92306 1.97603 1.93176 1.86948 1.87161 1.88787 1.84188 2.22201 2.21928 1.79824 1.94093 1.93783 1.96704 1.95008 1.87099 2.12631 2.12360 2.03328 -0.96047 0.97008 -3.13284 -3.02875 -1.09820 1.08206 1.08537 3.01592 -1.08700 0.95298 -0.96263 3.13291 3.01617 1.10056 -1.08709 -1.10615 -3.02176 1.07378 -1.21258 3.00799 0.89550 -3.04691 1.17366 -0.93883 1.02000 -1.04262 3.12807 -3.11667 -1.02362 1.09939 -1.29323 0.79983 2.92284 0.93484 3.02790 -1.13227 0.62066 -1.46070 2.72530 -1.25716 2.94466 0.84748 2.80929 0.72793 -1.36925 -0.62808 1.46603 -2.73319 1.24500 -2.94409 -0.86012 -2.82287 -0.72877 1.35520 -0.62064 2.51547 1.24535 -1.90172 -2.82523 0.31088 0.61802 2.72952 -1.47192 -1.23766 0.87384 2.95558 2.83143 -1.34025 0.74149 0.00123 -3.13490 2.09235 -1.04377 -2.09864 1.04842 0.00531 -2.08830 2.08678 -2.09072 2.09886 -0.00924 2.09844 0.00483 -2.10328 3.12746 -0.01392 -0.02076 3.12104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001209 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.758147e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 10 10 24 24 2 3 7 8 4 5 6 9 10 21 9 11 12 10 13 14 15 16 17 18 19 20 24 22 23 25 26 1.5636 1.5642 1.5362 1.5375 1.5477 1.5477 1.0927 1.5159 1.5552 1.0922 1.5308 1.0946 1.0951 1.5631 1.0929 1.0937 1.0961 1.0958 1.0909 1.0957 1.0913 1.096 1.3276 1.0924 1.0934 1.0861 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 7 1 1 1 4 4 5 1 1 1 9 9 10 2 2 2 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 4 3 3 3 5 5 22 9 9 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 24 24 24 3 7 8 7 8 8 4 5 6 5 6 6 9 10 21 10 21 21 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 24 24 5 22 23 22 23 23 25 26 26 92.5833 114.2459 114.3378 114.5937 113.4355 107.3774 102.3811 102.7641 115.4368 106.737 114.0231 114.1589 101.7059 102.5293 116.4273 106.2072 114.2925 114.1505 102.0696 112.1333 112.0914 111.3386 112.4838 106.8297 102.9618 111.805 111.3633 111.6449 112.3626 106.8094 110.1987 110.3857 113.9033 107.1673 107.4112 107.4993 110.1817 113.2185 110.6814 107.1132 107.236 108.1683 105.5321 127.3119 127.1552 103.0316 111.2072 111.0294 112.7033 111.7309 107.2002 121.8291 121.6733 116.4977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 10 10 21 21 1 1 1 9 9 9 21 21 21 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 3 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 4 5 6 4 5 6 4 5 6 9 10 21 9 10 21 9 10 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 4 24 4 24 4 24 5 22 23 5 22 23 5 22 23 3 24 3 24 3 24 3 22 23 3 22 23 3 22 23 25 26 25 -55.0304 55.5814 -179.4986 -173.5349 -62.9231 61.9969 62.1864 172.7983 -62.2818 54.6036 -55.1538 179.503 172.8155 63.0581 -62.2851 -63.3776 -173.135 61.5217 -69.458 172.3625 51.3262 -174.558 67.2625 -53.7739 58.4609 -59.7186 179.2451 -178.5383 -58.6164 63.0249 -74.0619 45.86 167.5013 53.5961 173.518 -64.8407 35.5578 -83.6958 156.1445 -72.033 168.7133 48.5536 160.9582 41.7046 -78.4551 -35.9867 83.9966 -156.6006 71.3325 -168.6842 -49.2814 -161.7395 -41.7561 77.6466 -35.5638 144.1214 71.3504 -108.9644 -161.8762 17.809 35.4086 156.3891 -84.336 -70.9134 50.0672 169.3421 162.228 -76.7915 42.4835 0.0743 -179.6116 119.8872 -59.7987 -120.2388 60.0754 0.3056 -119.6497 119.5648 -119.788 120.2566 -0.5289 120.2325 0.2772 -120.5083 179.1917 -0.7966 -1.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.564642 0.000000 1.565757 2.262480 0.000000 2.425260 1.547861 2.426725 0.000000 2.431634 1.548101 2.441643 2.484901 0.000000 2.259046 1.092216 3.305710 2.229295 2.230470 0.000000 1.536803 2.604458 2.609745 3.852972 2.957209 2.954780 0.000000 1.537819 2.606839 2.595539 2.945488 3.858996 2.958957 2.478255 0.000000 2.392000 2.394807 1.516866 1.531323 2.901141 3.379219 3.820196 2.918514 0.000000 2.433629 2.435105 1.555629 2.929322 1.563507 3.420848 2.962366 3.856662 2.456766 0.000000 2.875747 2.205913 3.176090 1.093505 3.458531 2.510972 4.325710 2.824463 2.179757 3.946002 0.000000 3.385643 2.206024 3.193047 1.093803 2.650896 2.721148 4.702666 4.032960 2.194360 3.269710 1.758906 0.000000 2.883690 2.200499 3.197874 3.453847 1.091910 2.504271 2.842624 4.334866 3.915428 2.212354 4.326634 3.636373 0.000000 3.385211 2.195603 3.206071 2.642266 1.092577 2.707282 4.041040 4.697598 3.247280 2.221758 3.630573 2.337909 1.755053 0.000000 2.171978 2.929811 3.545440 4.282522 3.511105 2.869275 1.094785 2.697253 4.554724 3.886033 4.573671 5.122126 3.228798 4.527733 0.000000 2.174153 3.541260 2.924179 4.589281 3.870701 3.974900 1.094507 2.707311 4.250775 3.499076 5.004779 5.508994 3.803558 4.959676 1.762940 0.000000 2.214566 2.849907 2.870191 4.199075 2.611528 3.234616 1.089688 3.466187 4.171524 2.627104 4.869324 4.865306 2.208076 3.668898 1.761358 1.762058 0.000000 2.172530 3.544486 2.949471 3.893592 4.598583 3.961629 2.664285 1.094455 3.521269 4.301928 3.819342 4.984032 5.001487 5.517260 2.964244 2.428690 3.695493 0.000000 2.208920 2.886483 2.797966 2.622962 4.211831 3.303074 3.460663 1.090077 2.549030 4.172858 2.238787 3.681058 4.890135 4.871605 3.737164 3.701523 4.362149 1.758068 0.000000 2.178099 2.896664 3.532876 3.437839 4.273591 2.830868 2.747218 1.094830 3.801372 4.595606 3.130748 4.458521 4.582292 5.085518 2.507956 3.098461 3.757987 1.763956 1.769210 0.000000 2.271265 3.309423 1.091606 3.405586 3.428147 4.308462 2.978143 2.952477 2.203733 2.237588 4.029279 4.182647 4.065999 4.204393 3.991550 2.882767 3.279634 2.904161 3.162631 3.987135 0.000000 3.385497 3.199838 2.199846 3.267130 2.225212 4.200776 4.044695 4.692144 2.624955 1.091159 4.326013 3.331199 2.960918 2.399553 4.973333 4.513596 3.684508 5.134073 4.817633 5.497010 2.705065 0.000000 2.877217 3.188806 2.197837 3.943703 2.213777 4.053378 2.840418 4.321882 3.420396 1.092459 4.914026 4.333098 2.369570 2.962595 3.815093 3.200544 2.227641 4.573116 4.830649 5.022664 2.504539 1.758420 0.000000 3.617291 3.699966 2.551546 2.563771 4.114083 4.637952 5.016050 3.846335 1.329233 3.457491 2.922868 2.937946 5.156655 4.291870 5.787708 5.284405 5.384213 4.265818 3.218460 4.781205 2.791354 3.285208 4.363173 0.000000 4.416797 4.242323 3.533023 2.840678 4.748136 5.051527 5.892282 4.497554 2.112153 4.326771 2.955839 2.956171 5.827333 4.733387 6.569097 6.236776 6.282861 5.016293 3.695182 5.314042 3.865741 4.067104 5.305399 1.085635 0.000000 4.102681 4.478943 2.829885 3.544889 4.739016 5.478363 5.339830 4.313013 2.110324 3.757605 3.932841 3.957570 5.721078 5.004553 6.214895 5.408666 5.682409 4.479004 3.773242 5.343149 2.648917 3.499959 4.480271 1.085095 1.848621 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8864322 1.3772707 1.1533363 -10.18855 -10.18067 -10.17954 -10.17915 -10.17586 -10.17516 -10.17404 -10.16853 -10.16591 -10.15978 -0.87448 -0.76612 -0.74939 -0.72564 -0.68043 -0.66296 -0.62492 -0.56580 -0.52324 -0.51345 -0.47804 -0.46780 -0.45017 -0.42451 -0.41248 -0.39658 -0.39016 -0.38098 -0.37501 -0.36273 -0.34430 -0.33867 -0.32249 -0.31767 -0.30737 -0.30356 -0.28515 -0.23375 0.02527 0.07785 0.11895 0.11961 0.12630 0.13357 0.13751 0.15020 0.15816 0.16426 0.16816 0.18167 0.18563 0.19317 0.19638 0.21034 0.21603 0.22478 0.23223 0.23759 0.24179 0.25476 0.25817 0.27039 0.29912 0.30360 0.32676 0.34742 0.42881 0.43279 0.45631 0.47891 0.48558 0.49063 0.50197 0.51989 0.52931 0.54322 0.56612 0.57429 0.57539 0.59781 0.60207 0.60774 0.62504 0.63351 0.65180 0.67538 0.68091 0.68365 0.69639 0.70369 0.72198 0.72506 0.73750 0.74413 0.75064 0.75725 0.76098 0.77019 0.77484 0.78707 0.79419 0.80637 0.81349 0.82553 0.83967 0.84994 0.85912 0.86725 0.86920 0.89641 0.89905 0.91082 0.94049 0.96603 1.02466 1.05607 1.06364 1.09308 1.12045 1.15168 1.17365 1.19865 1.21055 1.23191 1.25989 1.26861 1.28291 1.31904 1.32528 1.34998 1.35949 1.36883 1.39788 1.40223 1.42202 1.44811 1.45298 1.47239 1.47477 1.50717 1.51708 1.53696 1.55386 1.57404 1.57505 1.58704 1.59943 1.61029 1.64284 1.66418 1.67193 1.69661 1.70179 1.70934 1.72115 1.76700 1.77352 1.80324 1.82653 1.83352 1.85426 1.87613 1.89279 1.90989 1.92317 1.96527 1.96921 1.98585 1.99414 2.02140 2.02601 2.08262 2.13815 2.16445 2.20860 2.21667 2.23307 2.27156 2.28692 2.30453 2.31656 2.32607 2.33301 2.34173 2.36617 2.37411 2.40269 2.45973 2.49872 2.51309 2.51766 2.53930 2.54694 2.56798 2.57646 2.63263 2.65880 2.68467 2.71517 2.74602 2.76235 2.77693 2.79518 2.80351 2.80607 2.83545 2.85393 2.86783 2.90354 2.92346 2.92674 2.93280 2.93904 2.94582 2.95346 2.97293 2.99098 2.99863 3.00370 3.01046 3.04611 3.04830 3.07650 3.11834 3.13993 3.15005 3.16956 3.18009 3.19875 3.20400 3.22211 3.22649 3.23474 3.26854 3.28982 3.31853 3.32878 3.35009 3.37019 3.38695 3.39110 3.40407 3.43502 3.44679 3.48537 3.49088 3.50342 3.50956 3.54798 3.56008 3.57532 3.59018 3.60755 3.63090 3.64355 3.65480 3.66691 3.67456 3.68616 3.72660 3.75777 3.78834 3.81219 3.83874 3.86545 3.89835 3.92081 3.93191 3.98496 3.99986 4.02400 4.06109 4.07587 4.09008 4.13029 4.14605 4.20735 4.23258 4.24706 4.30307 4.31473 4.33759 4.35941 4.38058 4.39394 4.40591 4.42002 4.43922 4.46952 4.47974 4.49367 4.52954 4.56003 4.57055 4.58263 4.61040 4.62021 4.63818 4.64737 4.66647 4.67030 4.68611 4.70173 4.70886 4.71645 4.72184 4.74245 4.77009 4.77060 4.78957 4.80457 4.81737 4.83975 4.84868 4.85765 4.86317 4.88731 4.90549 4.92126 4.95564 4.98350 4.99932 5.00234 5.02361 5.04357 5.07422 5.14415 5.18141 5.20383 5.21500 5.23719 5.29763 5.33492 5.35709 5.38032 5.39920 5.46932 5.51009 5.55481 5.58620 5.65320 5.68930 5.71842 5.81238 5.86850 6.03111 6.29153 6.58264 7.02932 7.93754 10.55821 11.31004 11.77711 11.92422 12.02948 12.16611 12.43403 12.75965 13.08655 13.21452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H 0.319589 -0.031250 -0.114747 -0.321618 -0.221749 0.051495 -0.460138 -0.457448 0.419443 -0.223684 0.108624 0.103681 0.095225 0.093189 0.110704 0.110897 0.114845 0.109895 0.123838 0.107651 0.053205 0.101177 0.095952 -0.482508 0.096781 0.096950 -0.00000 0.5715 -0.1653 0.2149 0.6326 -63.9788 -64.0625 -61.7804 0.0878 -0.6327 -0.0681 -0.7049 -0.7886 1.4935 0.0878 -0.6327 -0.0681 1.0829 -3.1452 -1.7130 2.1412 0.2486 2.9226 -0.7124 1.6377 0.7151 0.6250 -873.8682 -598.3195 -367.3318 -6.0871 -1.7257 4.0605 -0.8332 2.6502 -2.1489 -243.7820 -200.1162 -156.7848 0.8405 -4.5431 0.9760 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 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 573.5446833898 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= 3.59D-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 -390.361659257318 -390.509417909230 -0.147758651913 -390.693740021925 -0.184322112694 -390.701283489076 -0.007543467152 -390.706078813911 -0.004795324835 -390.706276485674 -0.000197671763 -390.706297579676 -0.000021094003 -390.706309305505 -0.000011725829 -390.706309349702 -0.000000044197 -390.706309377825 -0.000000028123 -390.706309408420 -0.000000030595 -390.706309408965 -0.000000000546 -390.706309408982 -0.000000000017 -390.706309409 13 3.872756605175e+02 -2.050356767267e+03 6.989625072880e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341866954 LenY= 1341714413 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= 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 91.11% of shell-pairs survive, threshold= 0.20 IRatSp=91. 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= 8.77D+01 5.11D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 6.98D+00 5.12D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 1.05D-01 4.78D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.46D-04 2.26D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.97D-07 5.30D-05. 43 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 3.07D-10 1.38D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 3.34D-13 5.29D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 3.48D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.678 -3.770 93.920 3.199 -1.343 93.835 164.053 -6.986 134.274 6.838 -2.618 143.316 2.24842546e-01 -6.50370216e-02 8.45566755e-02 1.16677647e+02 -3.77045787e+00 9.39196653e+01 3.19944978e+00 -1.34347367e+00 9.38351136e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 6 6 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 0.000828263 -0.000090756 0.000591375 0.000468633 0.000078233 -0.000901170 -0.000814885 -0.000262973 0.000688230 0.000373222 0.000620644 -0.001054752 -0.000007976 -0.000707677 -0.000816286 -0.000207003 -0.000063423 0.000315046 0.000529789 -0.001199725 0.000487046 0.000438902 0.001149847 0.000574422 0.000778357 -0.000451930 -0.000616715 -0.000804789 -0.000681732 -0.000057878 -0.000360202 -0.000523892 0.000373915 0.000102053 -0.000134208 0.000844890 -0.000281223 0.000526691 0.000112062 0.000250149 0.000062187 0.000693727 -0.000816768 0.000094605 0.000005090 -0.000015263 0.000108078 -0.000807625 0.000202656 0.000675085 0.000221721 -0.000116199 -0.000058136 -0.000832148 0.000498870 -0.000605563 0.000153029 -0.000756755 -0.000163175 0.000009922 0.000316571 0.000091733 -0.000256306 0.000724895 -0.000034080 0.000258698 0.000094141 0.000515281 -0.000281332 -0.002063893 0.001579057 0.000465973 0.000315619 -0.000286707 -0.000015281 0.000322836 -0.000237467 -0.000155654 0.002063893 0.000586632 (Enter /private/chem/g16E01/g16/l716.exe) Closed 1 0 1 -390.706220125425 -390.706326461575 -0.000106336150 -390.706336484209 -0.000010022634 -390.706335551267 0.000000932942 -390.706338520230 -0.000002968963 -390.706338521053 -0.000000000823 -390.706338527582 -0.000000006528 -390.706338527912 -0.000000000331 -390.706338527923 -0.000000000011 -390.706338528 9 3.872694577083e+02 -2.050615370138e+03 6.990948905121e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341866954 LenY= 1341714413 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= 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 91.10% of shell-pairs survive, threshold= 0.20 IRatSp=91. 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= 8.75D+01 5.09D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 6.92D+00 5.05D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 1.04D-01 4.65D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.42D-04 2.21D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.92D-07 5.26D-05. 42 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 3.03D-10 1.36D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 3.32D-13 5.34D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 3.49D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 437 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.651 -3.771 94.047 3.163 -1.372 93.907 163.992 -6.995 134.434 6.766 -2.682 143.395 (Enter /private/chem/g16E01/g16/l716.exe) Rotating derivatives to standard orientation. PT29603.200S 2018-09-22T10:29:43.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 8 9 10 24 C C C C C C C C C C 0.319589 0.020246 -0.061542 -0.109313 -0.033335 -0.123693 -0.116064 0.419443 -0.026555 -0.288778 -0.00000 -10.18851 -10.18051 -10.17956 -10.17915 -10.17603 -10.17537 -10.17421 -10.16884 -10.16611 -10.15974 -0.87497 -0.76628 -0.74952 -0.72568 -0.68031 -0.66284 -0.62486 -0.56571 -0.52336 -0.51357 -0.47825 -0.46755 -0.45021 -0.42432 -0.41230 -0.39646 -0.38993 -0.38073 -0.37502 -0.36242 -0.34420 -0.33852 -0.32252 -0.31797 -0.30727 -0.30355 -0.28531 -0.23407 0.02540 0.07775 0.11876 0.11934 0.12621 0.13360 0.13763 0.14990 0.15802 0.16401 0.16786 0.18123 0.18520 0.19302 0.19629 0.21012 0.21595 0.22459 0.23175 0.23754 0.24149 0.25474 0.25821 0.27014 0.29968 0.30397 0.32728 0.34769 0.42928 0.43297 0.45643 0.47910 0.48518 0.49118 0.50218 0.52029 0.52968 0.54339 0.56625 0.57436 0.57539 0.59800 0.60212 0.60805 0.62495 0.63343 0.65249 0.67513 0.68103 0.68352 0.69616 0.70350 0.72176 0.72453 0.73712 0.74397 0.75027 0.75709 0.76099 0.77042 0.77446 0.78673 0.79418 0.80618 0.81339 0.82583 0.83945 0.85014 0.85846 0.86742 0.86939 0.89604 0.89854 0.91133 0.93976 0.96637 1.02504 1.05575 1.06425 1.09295 1.11996 1.15125 1.17407 1.19863 1.21082 1.23102 1.25990 1.26857 1.28326 1.31927 1.32586 1.34974 1.35957 1.36852 1.39807 1.40235 1.42233 1.44767 1.45378 1.47220 1.47530 1.50744 1.51640 1.53692 1.55383 1.57413 1.57584 1.58728 1.59991 1.61064 1.64274 1.66362 1.67170 1.69660 1.70175 1.71061 1.72146 1.76725 1.77485 1.80286 1.82883 1.83340 1.85416 1.87662 1.89331 1.91109 1.92261 1.96496 1.96910 1.98621 1.99565 2.02179 2.02577 2.08220 2.13802 2.16380 2.20819 2.21650 2.23434 2.27226 2.28693 2.30440 2.31589 2.32632 2.33127 2.34184 2.36610 2.37503 2.40374 2.45976 2.49860 2.51240 2.51665 2.53916 2.54701 2.56788 2.57514 2.63220 2.65754 2.68483 2.71411 2.74492 2.76160 2.77577 2.79476 2.80230 2.80472 2.83516 2.85508 2.86764 2.90342 2.92201 2.92563 2.93197 2.93837 2.94463 2.95183 2.97174 2.99078 2.99774 3.00332 3.01028 3.04513 3.04641 3.07635 3.11875 3.14077 3.14905 3.16986 3.18043 3.19769 3.20388 3.22232 3.22616 3.23469 3.26743 3.28955 3.31728 3.32891 3.34881 3.37017 3.38572 3.39069 3.40259 3.43445 3.44577 3.48464 3.49007 3.50306 3.50854 3.54752 3.55962 3.57532 3.58783 3.60601 3.62954 3.64278 3.65333 3.66608 3.67414 3.68689 3.72674 3.75767 3.78942 3.81158 3.83957 3.86539 3.89754 3.91906 3.93278 3.98497 3.99883 4.02215 4.06216 4.07543 4.09001 4.13098 4.14667 4.20817 4.23301 4.24767 4.30486 4.31589 4.33865 4.35966 4.38093 4.39449 4.40694 4.41978 4.44063 4.46994 4.48077 4.49426 4.52931 4.56049 4.56986 4.58320 4.61100 4.62026 4.63792 4.64776 4.66701 4.66871 4.68697 4.70197 4.70792 4.71582 4.72197 4.74245 4.77043 4.77164 4.79176 4.80400 4.81758 4.83915 4.84989 4.85748 4.86303 4.88738 4.90540 4.92184 4.95498 4.98472 5.00027 5.00299 5.02378 5.04279 5.07491 5.14589 5.18154 5.20457 5.21398 5.23841 5.29805 5.33686 5.35704 5.38029 5.39917 5.47156 5.50990 5.55478 5.58156 5.65299 5.68920 5.72124 5.81267 5.87280 6.02812 6.28816 6.57901 7.04149 7.94458 10.56296 11.31011 11.77617 11.92433 12.02864 12.16634 12.43666 12.75913 13.08715 13.21720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H 0.321283 -0.031175 -0.114638 -0.321921 -0.221961 0.051493 -0.460942 -0.458030 0.421662 -0.223990 0.108510 0.103665 0.095162 0.093097 0.110694 0.110875 0.114660 0.109662 0.124042 0.107575 0.053220 0.101222 0.095899 -0.483771 0.096817 0.096889 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 8 9 10 24 C C C C C C C C C C 0.321283 0.020318 -0.061418 -0.109746 -0.033702 -0.124713 -0.116750 0.421662 -0.026869 -0.290064 -0.00000 2.22025440e-01 -6.54736770e-02 8.38395588e-02 1.16651253e+02 -3.77122992e+00 9.40473257e+01 3.16317062e+00 -1.37236362e+00 9.39070195e+01 -6.3441 -3.7473 -0.0007 -0.0006 -0.0005 7.5058 113.7459 168.0386 203.6709 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 113.7452 168.0381 203.6709 214.7519 272.0522 295.8851 327.2419 384.3772 394.2158 424.5298 483.0828 543.8656 572.1821 610.5981 685.9352 747.7661 784.9856 830.7746 850.8134 870.5307 888.6265 913.2079 928.8291 945.3359 955.6098 960.7455 970.0182 977.4245 1016.0883 1036.3268 1071.6551 1109.7363 1140.7071 1154.5951 1176.7539 1218.2748 1229.3419 1248.9155 1254.9757 1264.5273 1277.4952 1296.5171 1326.5340 1330.1903 1346.3272 1403.9976 1425.1070 1455.5252 1475.4987 1484.0820 1490.5804 1499.0075 1507.6963 1516.7328 1523.6749 1739.3012 3028.3414 3034.1837 3041.6365 3052.8087 3060.6395 3074.8084 3080.7963 3082.7967 3087.6666 3088.9619 3090.6200 3107.1492 3128.4476 3131.0938 3135.0168 3212.3965 2.6560 1.1282 2.4758 1.1146 2.4477 1.8976 2.2173 2.1459 2.3736 2.0806 2.9192 3.6032 2.6843 2.7394 2.1073 1.7175 1.6858 2.0745 2.1075 2.8264 2.8579 1.3451 2.0748 1.8433 1.5545 1.7078 1.6330 1.8050 2.0372 1.5194 1.6307 1.1263 1.2555 1.7302 2.0834 1.6281 1.5800 1.8424 1.7745 1.7935 1.4881 1.8236 1.5414 1.5340 1.7349 1.2395 1.2121 1.1627 1.0706 1.0616 1.0619 1.0611 1.0671 1.0699 1.0726 6.5753 1.0396 1.0401 1.0599 1.0606 1.0639 1.1024 1.0904 1.1007 1.1009 1.0984 1.0894 1.1047 1.0965 1.0954 1.0607 1.1144 0.0202 0.0188 0.0605 0.0303 0.1067 0.0979 0.1399 0.1868 0.2173 0.2209 0.4014 0.6279 0.5178 0.6017 0.5842 0.5658 0.6120 0.8436 0.8988 1.2620 1.3297 0.6609 1.0546 0.9705 0.8364 0.9288 0.9053 1.0160 1.2392 0.9614 1.1034 0.8172 0.9625 1.3590 1.6998 1.4237 1.4069 1.6932 1.6466 1.6897 1.4309 1.8061 1.5981 1.5992 1.8528 1.4396 1.4504 1.4513 1.3733 1.3777 1.3901 1.4048 1.4292 1.4501 1.4672 11.7196 5.6172 5.6419 5.7775 5.8238 5.8716 6.1406 6.0974 6.1634 6.1839 6.1750 6.1309 6.2838 6.3231 6.3272 6.1422 6.7756 0.0391 0.0154 0.0749 0.0336 0.0533 0.2133 0.2923 0.2931 0.3432 0.1232 0.3474 0.5971 1.5833 0.8081 0.0222 1.8424 1.6794 0.6256 0.6125 0.6811 0.5618 28.5846 0.9889 4.2854 0.2073 0.3827 0.4257 0.8920 0.3948 0.1354 0.4626 2.0627 0.4031 0.9227 1.9636 6.2230 0.4265 2.1078 0.6475 0.7134 0.8639 1.4890 0.3606 2.3622 1.2964 3.1351 4.5714 1.3720 1.7842 1.1030 8.0484 1.4244 0.7910 5.0421 2.4004 17.1257 12.3303 49.7017 18.5066 19.2933 38.2779 26.5357 40.8056 0.4251 2.7501 47.3960 38.1679 53.0985 26.6686 25.7843 11.1139 12.9439 6 6 6 6 6 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.08 -0.00 -0.03 -0.12 -0.02 0.12 -0.01 0.04 -0.02 0.05 0.02 -0.03 0.05 -0.02 -0.11 -0.02 -0.03 0.00 -0.01 -0.02 0.01 -0.08 0.07 -0.13 -0.20 0.06 0.02 -0.22 -0.13 0.16 0.10 -0.01 0.23 -0.07 0.09 -0.03 -0.04 0.02 -0.03 0.17 0.05 -0.03 0.08 -0.16 -0.30 -0.02 -0.09 -0.09 -0.09 0.14 0.01 0.05 -0.14 0.00 -0.13 -0.02 0.00 -0.10 0.16 -0.04 -0.11 0.02 0.07 0.27 -0.01 0.09 0.41 -0.02 0.12 0.39 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.02 -0.04 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AuxInfo=1/0/N:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/09cat9-pro2.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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 10 10 24 24 2 3 7 8 4 5 6 9 10 21 9 11 12 10 13 14 15 16 17 18 19 20 24 22 23 25 26 1.5636 1.5642 1.5362 1.5375 1.5477 1.5477 1.0927 1.5159 1.5552 1.0922 1.5308 1.0946 1.0951 1.5631 1.0929 1.0937 1.0961 1.0958 1.0909 1.0957 1.0913 1.096 1.3276 1.0924 1.0934 1.0861 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 7 1 1 1 4 4 5 1 1 1 9 9 10 2 2 2 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 4 3 3 3 5 5 22 9 9 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 24 24 24 3 7 8 7 8 8 4 5 6 5 6 6 9 10 21 10 21 21 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 24 24 5 22 23 22 23 23 25 26 26 92.5833 114.2459 114.3378 114.5937 113.4355 107.3774 102.3811 102.7641 115.4368 106.737 114.0231 114.1589 101.7059 102.5293 116.4273 106.2072 114.2925 114.1505 102.0696 112.1333 112.0914 111.3386 112.4838 106.8297 102.9618 111.805 111.3633 111.6449 112.3626 106.8094 110.1987 110.3857 113.9033 107.1673 107.4112 107.4993 110.1817 113.2185 110.6814 107.1132 107.236 108.1683 105.5321 127.3119 127.1552 103.0316 111.2072 111.0294 112.7033 111.7309 107.2002 121.8291 121.6733 116.4977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 10 10 21 21 1 1 1 9 9 9 21 21 21 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 24 4 5 6 4 5 6 4 5 6 9 10 21 9 10 21 9 10 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 4 24 4 24 4 24 5 22 23 5 22 23 5 22 23 3 24 3 24 3 24 3 22 23 3 22 23 3 22 23 25 26 25 26 -55.0304 55.5814 -179.4986 -173.5349 -62.9231 61.9969 62.1864 172.7983 -62.2818 54.6036 -55.1538 179.503 172.8155 63.0581 -62.2851 -63.3776 -173.135 61.5217 -69.458 172.3625 51.3262 -174.558 67.2625 -53.7739 58.4609 -59.7186 179.2451 -178.5383 -58.6164 63.0249 -74.0619 45.86 167.5013 53.5961 173.518 -64.8407 35.5578 -83.6958 156.1445 -72.033 168.7133 48.5536 160.9582 41.7046 -78.4551 -35.9867 83.9966 -156.6006 71.3325 -168.6842 -49.2814 -161.7395 -41.7561 77.6466 -35.5638 144.1214 71.3504 -108.9644 -161.8762 17.809 35.4086 156.3891 -84.336 -70.9134 50.0672 169.3421 162.228 -76.7915 42.4835 0.0743 -179.6116 119.8872 -59.7987 -120.2388 60.0754 0.3056 -119.6497 119.5648 -119.788 120.2566 -0.5289 120.2325 0.2772 -120.5083 179.1917 -0.7966 -1.1888 178.8228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00235 0.00367 0.00594 0.01227 0.01880 0.02082 0.02611 0.02747 0.03063 0.03326 0.03519 0.03682 0.03946 0.04212 0.04294 0.04389 0.04430 0.04452 0.04527 0.04792 0.05126 0.05363 0.05622 0.05884 0.05906 0.06330 0.06596 0.07449 0.07583 0.07759 0.08492 0.09742 0.10063 0.10529 0.11126 0.11760 0.11974 0.12560 0.14472 0.14545 0.14801 0.15280 0.15947 0.18444 0.19416 0.21628 0.22004 0.22849 0.24112 0.25675 0.26080 0.26973 0.28470 0.30652 0.32799 0.33046 0.33102 0.33198 0.33339 0.33489 0.33555 0.33677 0.33758 0.33856 0.33908 0.34147 0.34740 0.34990 0.35565 0.35817 0.63316 Angle between quadratic step and forces= 78.77 degrees. 1 2 0.00017322 0.00000004 0.00000004 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 2.95474 2.95592 2.90308 2.90538 2.92475 2.92465 2.06496 2.86468 2.93895 2.06393 2.89278 2.06846 2.06951 2.95387 2.06523 2.06687 2.07129 2.07069 2.06156 2.07067 2.06229 2.07115 2.50883 2.06432 2.06624 2.05243 2.05158 1.61588 1.99397 1.99557 2.00004 1.97982 1.87409 1.78689 1.79357 2.01475 1.86291 1.99008 1.99245 1.77510 1.78947 2.03204 1.85366 1.99478 1.99230 1.78145 1.95710 1.95636 1.94322 1.96321 1.86453 1.79702 1.95137 1.94366 1.94857 1.96110 1.86418 1.92333 1.92659 1.98799 1.87042 1.87468 1.87622 1.92303 1.97604 1.93175 1.86948 1.87162 1.88789 1.84188 2.22201 2.21928 1.79824 1.94093 1.93783 1.96704 1.95007 1.87100 2.12632 2.12360 2.03327 -0.96046 0.97008 -3.13284 -3.02876 -1.09821 1.08205 1.08536 3.01590 -1.08702 0.95301 -0.96262 3.13292 3.01620 1.10057 -1.08708 -1.10615 -3.02178 1.07376 -1.21227 3.00829 0.89581 -3.04661 1.17395 -0.93853 1.02034 -1.04229 3.12842 -3.11608 -1.02305 1.09999 -1.29262 0.80041 2.92345 0.93543 3.02846 -1.13168 0.62060 -1.46077 2.72524 -1.25721 2.94460 0.84742 2.80925 0.72788 -1.36930 -0.62809 1.46602 -2.73320 1.24499 -2.94409 -0.86012 -2.82289 -0.72878 1.35519 -0.62071 2.51539 1.24530 -1.90179 -2.82527 0.31083 0.61800 2.72950 -1.47194 -1.23767 0.87384 2.95558 2.83141 -1.34026 0.74148 0.00130 -3.13481 2.09243 -1.04368 -2.09856 1.04851 0.00533 -2.08828 2.08680 -2.09070 2.09887 -0.00923 2.09845 0.00484 -2.10327 3.12748 -0.01390 -0.02075 3.12105 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -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 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00030 -0.00030 -0.00031 -0.00029 -0.00029 -0.00030 -0.00033 -0.00033 -0.00034 -0.00059 -0.00057 -0.00060 -0.00060 -0.00058 -0.00060 -0.00058 -0.00056 -0.00059 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00006 0.00007 0.00005 0.00006 0.00004 0.00005 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00007 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -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 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00030 -0.00030 -0.00031 -0.00029 -0.00029 -0.00030 -0.00033 -0.00033 -0.00034 -0.00059 -0.00057 -0.00060 -0.00060 -0.00058 -0.00060 -0.00058 -0.00056 -0.00059 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00006 0.00007 0.00005 0.00006 0.00004 0.00005 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00007 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 2.95475 2.95595 2.90308 2.90541 2.92474 2.92466 2.06496 2.86469 2.93896 2.06393 2.89277 2.06846 2.06952 2.95388 2.06524 2.06688 2.07130 2.07070 2.06157 2.07067 2.06230 2.07116 2.50884 2.06433 2.06624 2.05243 2.05158 1.61587 1.99397 1.99554 2.00003 1.97985 1.87410 1.78688 1.79358 2.01474 1.86292 1.99008 1.99245 1.77512 1.78947 2.03204 1.85364 1.99479 1.99230 1.78146 1.95709 1.95637 1.94321 1.96322 1.86453 1.79702 1.95136 1.94366 1.94857 1.96110 1.86417 1.92333 1.92660 1.98799 1.87042 1.87468 1.87622 1.92306 1.97603 1.93176 1.86949 1.87161 1.88787 1.84188 2.22201 2.21928 1.79824 1.94093 1.93783 1.96704 1.95008 1.87099 2.12631 2.12360 2.03328 -0.96047 0.97008 -3.13284 -3.02875 -1.09820 1.08206 1.08537 3.01592 -1.08700 0.95298 -0.96263 3.13291 3.01617 1.10056 -1.08709 -1.10615 -3.02176 1.07378 -1.21257 3.00799 0.89550 -3.04690 1.17367 -0.93883 1.02000 -1.04261 3.12808 -3.11667 -1.02362 1.09940 -1.29322 0.79983 2.92284 0.93485 3.02790 -1.13227 0.62066 -1.46070 2.72530 -1.25716 2.94466 0.84748 2.80929 0.72793 -1.36925 -0.62808 1.46603 -2.73319 1.24500 -2.94409 -0.86012 -2.82287 -0.72877 1.35520 -0.62064 2.51547 1.24535 -1.90172 -2.82523 0.31088 0.61802 2.72952 -1.47192 -1.23766 0.87384 2.95558 2.83143 -1.34025 0.74149 0.00123 -3.13490 2.09235 -1.04377 -2.09864 1.04842 0.00531 -2.08830 2.08678 -2.09072 2.09886 -0.00924 2.09844 0.00483 -2.10328 3.12747 -0.01392 -0.02076 3.12104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001207 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.757966e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 10 10 24 24 2 3 7 8 4 5 6 9 10 21 9 11 12 10 13 14 15 16 17 18 19 20 24 22 23 25 26 1.5636 1.5642 1.5362 1.5375 1.5477 1.5477 1.0927 1.5159 1.5552 1.0922 1.5308 1.0946 1.0951 1.5631 1.0929 1.0937 1.0961 1.0958 1.0909 1.0957 1.0913 1.096 1.3276 1.0924 1.0934 1.0861 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 7 1 1 1 4 4 5 1 1 1 9 9 10 2 2 2 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 4 3 3 3 5 5 22 9 9 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 24 24 24 3 7 8 7 8 8 4 5 6 5 6 6 9 10 21 10 21 21 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 24 24 5 22 23 22 23 23 25 26 26 92.5833 114.2459 114.3378 114.5937 113.4355 107.3774 102.3811 102.7641 115.4368 106.737 114.0231 114.1589 101.7059 102.5293 116.4273 106.2072 114.2925 114.1505 102.0696 112.1333 112.0914 111.3386 112.4838 106.8297 102.9618 111.805 111.3633 111.6449 112.3626 106.8094 110.1987 110.3857 113.9033 107.1673 107.4112 107.4993 110.1817 113.2185 110.6814 107.1132 107.236 108.1683 105.5321 127.3119 127.1552 103.0316 111.2072 111.0294 112.7033 111.7309 107.2002 121.8291 121.6733 116.4977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 10 10 21 21 1 1 1 9 9 9 21 21 21 2 2 11 11 12 12 2 2 2 13 13 13 14 14 14 3 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 4 5 6 4 5 6 4 5 6 9 10 21 9 10 21 9 10 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 4 24 4 24 4 24 5 22 23 5 22 23 5 22 23 3 24 3 24 3 24 3 22 23 3 22 23 3 22 23 25 26 25 -55.0304 55.5814 -179.4986 -173.5349 -62.9231 61.9969 62.1864 172.7983 -62.2818 54.6036 -55.1538 179.503 172.8155 63.0581 -62.2851 -63.3776 -173.135 61.5217 -69.458 172.3625 51.3262 -174.558 67.2625 -53.7739 58.4609 -59.7186 179.2451 -178.5383 -58.6164 63.0249 -74.0619 45.86 167.5013 53.5961 173.518 -64.8407 35.5578 -83.6958 156.1445 -72.033 168.7133 48.5536 160.9582 41.7046 -78.4551 -35.9867 83.9966 -156.6006 71.3325 -168.6842 -49.2814 -161.7395 -41.7561 77.6466 -35.5638 144.1214 71.3504 -108.9644 -161.8762 17.809 35.4086 156.3891 -84.336 -70.9134 50.0672 169.3421 162.228 -76.7915 42.4835 0.0743 -179.6116 119.8872 -59.7987 -120.2388 60.0754 0.3056 -119.6497 119.5648 -119.788 120.2566 -0.5289 120.2325 0.2772 -120.5083 179.1917 -0.7966 -1.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 573.5446833898 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 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 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= 3.59D-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 -390.706338527932 -390.706338528 1 3.872694573996e+02 -2.050615370262e+03 6.990948909451e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341866954 LenY= 1341714413 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 91.10% of shell-pairs survive, threshold= 0.20 IRatSp=91. 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= 8.75D+01 5.09D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.51D-14 1.23D-09 XBig12= 6.92D+00 5.05D-01. 78 vectors produced by pass 2 Test12= 1.51D-14 1.23D-09 XBig12= 1.04D-01 4.65D-02. 78 vectors produced by pass 3 Test12= 1.51D-14 1.23D-09 XBig12= 2.42D-04 2.21D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.23D-09 XBig12= 2.92D-07 5.26D-05. 42 vectors produced by pass 5 Test12= 1.51D-14 1.23D-09 XBig12= 3.03D-10 1.36D-06. 4 vectors produced by pass 6 Test12= 1.51D-14 1.23D-09 XBig12= 3.32D-13 5.34D-08. 1 vectors produced by pass 7 Test12= 1.51D-14 1.23D-09 XBig12= 3.49D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 437 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.651 -3.771 94.047 3.163 -1.372 93.907 163.992 -6.995 134.434 6.766 -2.682 143.395 (Enter /private/chem/g16E01/g16/l716.exe) PT13813.900S 2018-09-22T11:40:07.000+02:00 -10.18851 -10.18051 -10.17956 -10.17915 -10.17603 -10.17537 -10.17421 -10.16884 -10.16611 -10.15974 -0.87497 -0.76628 -0.74952 -0.72568 -0.68031 -0.66284 -0.62486 -0.56571 -0.52336 -0.51357 -0.47825 -0.46755 -0.45021 -0.42432 -0.41230 -0.39646 -0.38993 -0.38073 -0.37502 -0.36242 -0.34420 -0.33852 -0.32252 -0.31797 -0.30727 -0.30355 -0.28531 -0.23407 0.02540 0.07775 0.11876 0.11934 0.12621 0.13360 0.13763 0.14990 0.15802 0.16401 0.16786 0.18123 0.18520 0.19302 0.19629 0.21012 0.21595 0.22459 0.23175 0.23754 0.24149 0.25474 0.25821 0.27014 0.29968 0.30397 0.32728 0.34769 0.42928 0.43297 0.45643 0.47910 0.48518 0.49118 0.50218 0.52029 0.52968 0.54339 0.56625 0.57436 0.57539 0.59800 0.60212 0.60805 0.62495 0.63343 0.65249 0.67513 0.68103 0.68352 0.69616 0.70350 0.72176 0.72453 0.73712 0.74397 0.75027 0.75709 0.76099 0.77042 0.77446 0.78673 0.79418 0.80618 0.81339 0.82583 0.83945 0.85014 0.85846 0.86742 0.86939 0.89604 0.89854 0.91133 0.93976 0.96637 1.02504 1.05575 1.06425 1.09295 1.11996 1.15125 1.17407 1.19863 1.21082 1.23102 1.25990 1.26857 1.28326 1.31927 1.32586 1.34974 1.35957 1.36852 1.39807 1.40235 1.42233 1.44767 1.45378 1.47220 1.47530 1.50744 1.51640 1.53692 1.55383 1.57413 1.57584 1.58728 1.59991 1.61064 1.64274 1.66362 1.67170 1.69660 1.70175 1.71061 1.72146 1.76725 1.77485 1.80286 1.82883 1.83340 1.85416 1.87662 1.89331 1.91109 1.92261 1.96496 1.96910 1.98621 1.99565 2.02179 2.02577 2.08220 2.13802 2.16380 2.20819 2.21650 2.23434 2.27226 2.28693 2.30440 2.31589 2.32632 2.33127 2.34184 2.36610 2.37503 2.40374 2.45976 2.49860 2.51240 2.51665 2.53916 2.54701 2.56788 2.57514 2.63220 2.65754 2.68483 2.71411 2.74492 2.76160 2.77577 2.79476 2.80230 2.80472 2.83516 2.85508 2.86764 2.90342 2.92201 2.92563 2.93197 2.93837 2.94463 2.95183 2.97174 2.99078 2.99774 3.00332 3.01028 3.04513 3.04641 3.07635 3.11875 3.14077 3.14905 3.16986 3.18043 3.19769 3.20388 3.22232 3.22616 3.23469 3.26743 3.28955 3.31728 3.32891 3.34881 3.37017 3.38572 3.39069 3.40259 3.43445 3.44577 3.48464 3.49007 3.50306 3.50854 3.54752 3.55962 3.57532 3.58783 3.60601 3.62954 3.64278 3.65333 3.66608 3.67414 3.68689 3.72674 3.75767 3.78942 3.81158 3.83957 3.86539 3.89754 3.91906 3.93278 3.98497 3.99883 4.02215 4.06216 4.07543 4.09001 4.13098 4.14667 4.20818 4.23301 4.24767 4.30486 4.31589 4.33865 4.35966 4.38093 4.39449 4.40694 4.41978 4.44063 4.46994 4.48077 4.49426 4.52931 4.56049 4.56986 4.58320 4.61100 4.62026 4.63792 4.64776 4.66701 4.66871 4.68697 4.70197 4.70792 4.71582 4.72197 4.74245 4.77043 4.77164 4.79176 4.80400 4.81758 4.83915 4.84989 4.85748 4.86303 4.88738 4.90540 4.92184 4.95498 4.98472 5.00027 5.00299 5.02378 5.04279 5.07491 5.14589 5.18154 5.20457 5.21398 5.23841 5.29805 5.33686 5.35704 5.38029 5.39917 5.47156 5.50990 5.55478 5.58156 5.65299 5.68920 5.72124 5.81267 5.87280 6.02812 6.28816 6.57901 7.04149 7.94458 10.56296 11.31011 11.77617 11.92433 12.02864 12.16634 12.43666 12.75913 13.08715 13.21720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H 0.321283 -0.031176 -0.114639 -0.321921 -0.221962 0.051493 -0.460942 -0.458029 0.421663 -0.223990 0.108510 0.103665 0.095162 0.093097 0.110694 0.110875 0.114660 0.109662 0.124042 0.107575 0.053220 0.101222 0.095900 -0.483771 0.096817 0.096889 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 8 9 10 24 C C C C C C C C C C 0.321283 0.020318 -0.061418 -0.109746 -0.033702 -0.124713 -0.116750 0.421663 -0.026869 -0.290064 -0.00000 2.22025745e-01 -6.54715694e-02 8.38396969e-02 1.16651254e+02 -3.77122891e+00 9.40473252e+01 3.16317087e+00 -1.37236384e+00 9.39070191e+01 -6.3440 -3.7471 0.0001 0.0006 0.0009 7.5060 113.7454 168.0378 203.6709 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 113.7447 168.0373 203.6708 214.7511 272.0522 295.8853 327.2419 384.3772 394.2158 424.5299 483.0828 543.8656 572.1821 610.5981 685.9352 747.7661 784.9856 830.7746 850.8134 870.5307 888.6265 913.2080 928.8291 945.3360 955.6098 960.7456 970.0183 977.4245 1016.0883 1036.3268 1071.6549 1109.7361 1140.7071 1154.5950 1176.7539 1218.2748 1229.3419 1248.9154 1254.9756 1264.5273 1277.4950 1296.5170 1326.5338 1330.1901 1346.3270 1403.9978 1425.1073 1455.5255 1475.4988 1484.0822 1490.5804 1499.0076 1507.6966 1516.7327 1523.6749 1739.3012 3028.3414 3034.1837 3041.6365 3052.8087 3060.6395 3074.8084 3080.7963 3082.7967 3087.6666 3088.9619 3090.6200 3107.1492 3128.4476 3131.0938 3135.0168 3212.3965 2.6560 1.1282 2.4758 1.1146 2.4477 1.8976 2.2173 2.1459 2.3736 2.0806 2.9192 3.6032 2.6843 2.7394 2.1073 1.7175 1.6858 2.0745 2.1075 2.8264 2.8579 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-0.000000097 -0.000002779 -0.000000160 -0.000001563 -0.000002914 0.000001179 0.000000260 0.000000017 -0.000000901 0.000002682 -0.000000091 0.000001353 0.000000970 0.000001545 -0.000001148 0.000006706 -0.000005790 -0.000000796 -0.000000195 -0.000000321 0.000000765 0.000000356 0.000000288 -0.000000450 120.107 AuxInfo=1/0/N:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 72 C1[X(C10H16)] RCCSD(T) GTBas1 SP #PGeom=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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/09cat9-pro2.chk" GTBas1 (6D, 7F) 0.10000e-02 0.10000e-05 F 573.5446833898 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 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 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= 1.54D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 1 Closed 1 1 1 -387.915250759191 -387.966999621118 -0.051748861927 -387.969189332789 -0.002189711670 -387.969699731611 -0.000510398822 -387.969729404491 -0.000029672881 -387.969733014441 -0.000003609949 -387.969733196771 -0.000000182331 -387.969733225060 -0.000000028289 -387.969733230494 -0.000000005434 -387.969733231181 -0.000000000687 -387.969733231212 -0.000000000030 -387.969733231231 -0.000000000019 -387.969733231 12 3.875126080373e+02 -2.049456069317e+03 7.004290446582e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1203438085 LenY= 1203404520 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. 0.5752958816e-01 0.3349576763e+00 0.5752958816e-01 -0.1641537767e+00 -0.9814840420e+00 -0.1641537767e+00 0.1204166456e+01 -0.1309791595e+01 -0.38927952482667e+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=280415515. 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)= 0.25970892D-01 T4(AAA)= -0.19385728D-02 T4(AAB)= -0.23889031D-01 Time for triples= 7379.01 seconds. MP4(T)= -0.51655207D-01 Maximum subspace dimension= 5 A-vector RMS= 1.9658844D-03 Max= 1.0393123D-02 conv= 1.00D-05. RLE energy= -1.3568951709 E3= -0.71962498D-01 EUMP3= -0.38935148732D+03 E4(DQ)= -0.76446676D-02 UMP4(DQ)= -0.38935913199D+03 E4(SDQ)= -0.19378566D-01 UMP4(SDQ)= -0.38937086589D+03 E4(SDTQ)= -0.71033773D-01 UMP4(SDTQ)= -0.38942252110D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.3552602 E(Corr)= -389.32499345 NORM(A)= 0.12228998D+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= 2.8479112D-04 Max= 9.8528042D-03 conv= 1.00D-05. RLE energy= -1.3998421667 DE(Corr)= -1.3929229 E(CORR)= -389.36265617 Delta=-3.77D-02 NORM(A)= 0.12401863D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.8307895D-04 Max= 2.9083544D-03 conv= 1.00D-05. RLE energy= -1.4015726163 DE(Corr)= -1.3991575 E(CORR)= -389.36889078 Delta=-6.23D-03 NORM(A)= 0.12429516D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 5.5077656D-05 Max= 1.4900735D-03 conv= 1.00D-05. RLE energy= -1.4020645915 DE(Corr)= -1.4018426 E(CORR)= -389.37157586 Delta=-2.69D-03 NORM(A)= 0.12436685D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.8542354D-05 Max= 4.4435763D-04 conv= 1.00D-05. RLE energy= -1.4021877634 DE(Corr)= -1.4021213 E(CORR)= -389.37185454 Delta=-2.79D-04 NORM(A)= 0.12438333D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 6.9351763D-06 Max= 1.3117495D-04 conv= 1.00D-05. RLE energy= -1.4021350870 DE(Corr)= -1.4021563 E(CORR)= -389.37188952 Delta=-3.50D-05 NORM(A)= 0.12438320D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 2.2632325D-06 Max= 3.9211320D-05 conv= 1.00D-05. RLE energy= -1.4021480681 DE(Corr)= -1.4021548 E(CORR)= -389.37188808 Delta= 1.44D-06 NORM(A)= 0.12438390D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.1588083D-06 Max= 2.8273732D-05 conv= 1.00D-05. RLE energy= -1.4021513572 DE(Corr)= -1.4021522 E(CORR)= -389.37188546 Delta= 2.62D-06 NORM(A)= 0.12438415D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 3.2876352D-07 Max= 6.9996909D-06 conv= 1.00D-05. RLE energy= -1.4021532350 DE(Corr)= -1.4021533 E(CORR)= -389.37188652 Delta=-1.05D-06 NORM(A)= 0.12438428D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.4996847D-07 Max= 3.9055600D-06 conv= 1.00D-05. RLE energy= -1.4021539263 DE(Corr)= -1.4021537 E(CORR)= -389.37188695 Delta=-4.30D-07 NORM(A)= 0.12438435D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 5.1220642D-08 Max= 1.1597385D-06 conv= 1.00D-05. RLE energy= -1.4021542325 DE(Corr)= -1.4021541 E(CORR)= -389.37188735 Delta=-4.05D-07 NORM(A)= 0.12438438D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 1.6530544D-08 Max= 3.7407783D-07 conv= 1.00D-05. RLE energy= -1.4021543147 DE(Corr)= -1.4021543 E(CORR)= -389.37188749 Delta=-1.41D-07 NORM(A)= 0.12438439D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. A-vector RMS= 8.5631396D-09 Max= 1.7847907D-07 conv= 1.00D-05. RLE energy= -1.4021543352 DE(Corr)= -1.4021543 E(CORR)= -389.37188755 Delta=-5.96D-08 NORM(A)= 0.12438439D+01 CI/CC converged in 13 iterations to DelEn=-5.96D-08 Conv= 1.00D-07 ErrA1= 8.56D-09 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -389.37188755 Largest amplitude= 9.24D-02 T4(AAA)= -0.15122541D-02 T4(AAB)= -0.25176753D-01 T5(AAA)= 0.61006828D-04 T5(AAB)= 0.80457833D-03 Time for triples= 8215.44 seconds. T4(CCSD)= -0.53378015D-01 T5(CCSD)= 0.17311703D-02 CCSD(T)= -0.38942353440D+03 Discarding MO integrals. PT19626.600S 2018-09-22T13:13:11.000+02:00 -11.23207 -11.22869 -11.22297 -11.22292 -11.21927 -11.21769 -11.21656 -11.21112 -11.20802 -11.20540 -1.17409 -1.04063 -1.01691 -0.98718 -0.92792 -0.90657 -0.85624 -0.77883 -0.71942 -0.70526 -0.65512 -0.63960 -0.61683 -0.58618 -0.57353 -0.55445 -0.54466 -0.53386 -0.52716 -0.51176 -0.48717 -0.48268 -0.45902 -0.45179 -0.43883 -0.43483 -0.41239 -0.33507 0.18079 0.22007 0.26385 0.27062 0.27394 0.28500 0.28613 0.29957 0.31249 0.32073 0.32245 0.33728 0.34344 0.35898 0.36355 0.37293 0.38268 0.39451 0.39890 0.41353 0.41717 0.43977 0.44092 0.45744 0.49630 0.50448 0.52427 0.54542 0.70667 0.71466 0.73243 0.74160 0.75075 0.75736 0.79229 0.83163 0.85213 0.86854 0.87216 0.91228 0.92166 0.93130 0.94785 0.95511 0.96970 0.99295 0.99893 1.02226 1.05473 1.08628 1.10569 1.11374 1.12123 1.13073 1.13850 1.14275 1.14412 1.15669 1.16825 1.17965 1.18646 1.19118 1.20245 1.20543 1.21743 1.23041 1.24591 1.25693 1.26696 1.27104 1.28487 1.30376 1.37027 1.40350 1.45388 1.54738 1.55611 1.61190 1.67110 1.71254 1.73256 1.74295 1.78011 1.92032 1.94268 1.94365 1.96819 2.03181 2.04034 2.07418 2.08254 2.10153 2.11766 2.14036 2.15598 2.20446 2.21145 2.23043 2.28616 2.30865 2.33737 2.34582 2.37895 2.38920 2.41262 2.45203 2.47272 2.49241 2.49790 2.54856 2.55316 2.56856 2.58511 2.63839 2.65116 2.66374 2.69965 2.73564 2.75529 2.76931 2.79485 2.81608 2.84566 2.90607 2.96470 3.00142 3.06784 3.08110 3.11185 3.14700 3.17093 3.22221 3.33646 3.40400 4.58650 4.61836 4.71991 4.73385 4.77711 4.82621 4.96909 5.07772 5.20287 5.24168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H -0.024739 -0.182651 -0.212597 -0.341295 -0.326752 0.169808 -0.472994 -0.473995 0.125973 -0.323465 0.182980 0.177865 0.169191 0.166989 0.159158 0.159142 0.166395 0.158260 0.177746 0.155607 0.176926 0.177109 0.169071 -0.469938 0.167375 0.168832 -0.00000 0.5326 -0.1681 0.2178 0.5995 -64.6682 -65.3471 -62.5228 -0.1612 -0.5388 -0.1333 -0.4888 -1.1677 1.6566 -0.1612 -0.5388 -0.1333 -0.9563 -3.4011 -1.7178 2.2876 0.6378 2.3784 -1.0068 1.7847 0.8402 0.9674 -871.2951 -605.7876 -366.5121 -10.7637 0.2397 4.0778 -0.5453 3.7872 -2.8157 -247.1176 -200.2982 -158.4217 0.2105 -4.9320 0.4928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXCITON03 EFRATP 2018-09-22T00:00:00.000+02:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-387.9697332 MP2=-389.2795248 MP3=-389.3514873 MP4D=-389.3851029 MP4DQ=-389.359132 MP4SDTQ=-389.4225211 MP4SDQ=-389.3708659 CCSD=-389.3718876 CCSD(T)=-389.4235344 RMSD=4.130e-09 PG=C01 [X(C10H16)] @ 0 0.001699852 0.0007425623 0.0003650547 0 0.0001822167 0.0016970929 1.563943465 0 1.5643844484 0.0015429342 -0.0686212936 0 0.8669540397 -1.2364165904 1.8973901051 0 0.8523515004 1.2475277564 1.9059471714 0 -0.9870288202 -0.0071840436 2.032334433 0 -0.6668207306 1.2309336726 -0.6318994676 0 -0.6376965278 -1.2457239889 -0.6331063409 0 1.910221017 -1.2077817694 0.7775235541 0 1.9390293608 1.2482247438 0.7823478316 0 0.2861819635 -2.1639926796 1.8770699478 0 1.3187689793 -1.1669476319 2.8925600445 0 0.2564574762 2.1635286716 1.8909983325 0 1.2880224323 1.1698993716 2.9061645222 0 -1.7488848223 1.2042589806 -0.4592300067 0 -0.5123878763 1.2339627322 -1.7167223325 0 -0.2979264114 2.1820645535 -0.2453844181 0 -0.5770800991 -1.1878593641 -1.7256470652 0 -0.1538110444 -2.1768879278 -0.3335010831 0 -1.6995295446 -1.3122807576 -0.3698352115 0 2.0068707839 -0.0073131976 -1.0671148463 0 2.9541475472 1.1663957961 1.1775147204 0 1.8987851344 2.1603970307 0.1808027918 0 2.9042018352 -2.0666634353 0.5854759325 0 3.0790272806 -2.9003871533 1.2592349566 0 3.585455492 -1.9715886766 -0.2544597237 Gaussian 16 72 C1[X(C10H16)] RMP4SDTQ GTBas2 SP #PGeom=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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/09cat9-pro2.chk" GTBas2 (6D, 7F) 0.10000e-02 0.10000e-05 F 573.5446833898 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 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 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= 5.97D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 1 Closed 1 1 1 -387.969733231226 -387.974996952310 -0.005263721084 -387.975388705889 -0.000391753579 -387.975410177814 -0.000021471925 -387.975413617194 -0.000003439379 -387.975414078150 -0.000000460956 -387.975414115504 -0.000000037354 -387.975414120026 -0.000000004522 -387.975414120456 -0.000000000430 -387.975414120490 -0.000000000035 -387.975414120528 -0.000000000038 -387.975414120512 0.000000000017 -387.975414120513 -0.000000000001 -387.975414121 13 3.875069541016e+02 -2.049174554760e+03 7.001475031481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1035706885 LenY= 1035657160 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. 0.5915521357e-01 0.3399761601e+00 0.5915521357e-01 -0.1664274714e+00 -0.9901541912e+00 -0.1664274714e+00 0.1207595374e+01 -0.1323009134e+01 -0.38929842325456e+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)= -0.34129435D-01 MP4(S)= -0.12555531D-01 MP4(R+Q)= 0.26769567D-01 T4(AAA)= -0.20608642D-02 T4(AAB)= -0.24885381D-01 Time for triples= 19526.40 seconds. MP4(T)= -0.53892491D-01 E3= -0.70698170D-01 EUMP3= -0.38936912142D+03 E4(DQ)= -0.73598679D-02 UMP4(DQ)= -0.38937648129D+03 E4(SDQ)= -0.19915398D-01 UMP4(SDQ)= -0.38938903682D+03 E4(SDTQ)= -0.73807889D-01 UMP4(SDTQ)= -0.38944292931D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.38893112976D+03 E(CISD,4)= -0.38880948905D+03 Largest amplitude= 3.23D-02 Discarding MO integrals. PT20326.600S 2018-09-22T14:50:40.000+02:00 -11.23599 -11.23574 -11.22746 -11.22690 -11.22348 -11.22129 -11.22000 -11.21441 -11.21111 -11.21107 -1.17823 -1.04542 -1.02055 -0.99107 -0.93158 -0.91025 -0.85982 -0.78249 -0.72300 -0.70920 -0.65902 -0.64275 -0.62061 -0.58947 -0.57794 -0.55787 -0.54799 -0.53697 -0.53010 -0.51478 -0.49067 -0.48581 -0.46252 -0.45508 -0.44204 -0.43882 -0.41590 -0.33889 0.06980 0.07736 0.07871 0.08035 0.09539 0.09734 0.10096 0.10626 0.11181 0.12698 0.13042 0.13619 0.14228 0.14858 0.15315 0.15382 0.17904 0.18268 0.18886 0.19351 0.20107 0.20404 0.20769 0.21148 0.21730 0.23693 0.24676 0.25857 0.26000 0.26389 0.27047 0.27125 0.29027 0.29812 0.30297 0.30923 0.32490 0.32740 0.33779 0.35143 0.35254 0.37245 0.37640 0.38100 0.38753 0.39594 0.40386 0.41898 0.42629 0.43384 0.45728 0.46257 0.47928 0.48450 0.48934 0.49594 0.51322 0.52050 0.53874 0.54332 0.55554 0.56361 0.58623 0.59054 0.59877 0.61227 0.63927 0.65463 0.86625 0.88294 0.89670 0.90293 0.92237 0.93265 0.94007 0.96537 0.97719 0.98299 1.01101 1.01647 1.02419 1.04176 1.05345 1.05831 1.06425 1.08924 1.10399 1.10552 1.13447 1.15038 1.16124 1.17446 1.19304 1.21542 1.22382 1.25286 1.26085 1.26875 1.27630 1.28081 1.29509 1.30034 1.31431 1.32788 1.34049 1.35371 1.38671 1.40653 1.41468 1.44530 1.44976 1.46369 1.46949 1.48265 1.57728 1.59408 1.60035 1.67381 1.69048 1.74561 1.75217 1.76810 1.83960 1.94086 1.96691 1.98651 2.01881 2.04856 2.05495 2.10166 2.10954 2.13924 2.14631 2.17109 2.18830 2.22471 2.24095 2.25446 2.30886 2.33147 2.37074 2.38472 2.41106 2.41759 2.43925 2.50977 2.51582 2.51897 2.56130 2.57843 2.58289 2.62919 2.64167 2.66794 2.67779 2.72374 2.75028 2.76057 2.79036 2.82991 2.84331 2.86405 2.88202 2.93464 3.02040 3.02997 3.08601 3.12655 3.16185 3.18598 3.22810 3.23740 3.36206 3.42186 4.69199 4.72150 4.77287 4.81713 4.84411 4.87954 5.03267 5.13781 5.24247 5.30037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H -0.124414 0.256817 0.188351 -0.836353 -0.573267 0.200396 -0.552298 -0.697341 0.095985 -0.528383 0.221588 0.211158 0.201495 0.195891 0.200335 0.200588 0.193129 0.198553 0.211936 0.198320 0.208419 0.209226 0.201617 -0.471216 0.194358 0.195109 -0.00000 0.6287 -0.1944 0.2505 0.7042 -65.7444 -66.4136 -63.2067 -0.1979 -0.6334 -0.1492 -0.6228 -1.2920 1.9148 -0.1979 -0.6334 -0.1492 0.4679 -4.3570 -1.5482 3.3401 0.9212 2.8010 -0.7183 1.7865 1.0448 1.0578 -894.3364 -621.5086 -376.3015 -12.4305 -0.4997 5.1696 -0.2754 3.2566 -2.9729 -254.7064 -205.2848 -162.4854 -0.0615 -5.8297 0.5154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXCITON03 EFRATP 2018-09-22T00:00:00.000+02:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-387.9754141 MP2=-389.2984233 MP3=-389.3691214 MP4D=-389.4032509 MP4DQ=-389.3764813 MP4SDQ=-389.3890368 MP4SDTQ=-389.4429293 RMSD=2.364e-09 PG=C01 [X(C10H16)] @ 0 0.001699852 0.0007425623 0.0003650547 0 0.0001822167 0.0016970929 1.563943465 0 1.5643844484 0.0015429342 -0.0686212936 0 0.8669540397 -1.2364165904 1.8973901051 0 0.8523515004 1.2475277564 1.9059471714 0 -0.9870288202 -0.0071840436 2.032334433 0 -0.6668207306 1.2309336726 -0.6318994676 0 -0.6376965278 -1.2457239889 -0.6331063409 0 1.910221017 -1.2077817694 0.7775235541 0 1.9390293608 1.2482247438 0.7823478316 0 0.2861819635 -2.1639926796 1.8770699478 0 1.3187689793 -1.1669476319 2.8925600445 0 0.2564574762 2.1635286716 1.8909983325 0 1.2880224323 1.1698993716 2.9061645222 0 -1.7488848223 1.2042589806 -0.4592300067 0 -0.5123878763 1.2339627322 -1.7167223325 0 -0.2979264114 2.1820645535 -0.2453844181 0 -0.5770800991 -1.1878593641 -1.7256470652 0 -0.1538110444 -2.1768879278 -0.3335010831 0 -1.6995295446 -1.3122807576 -0.3698352115 0 2.0068707839 -0.0073131976 -1.0671148463 0 2.9541475472 1.1663957961 1.1775147204 0 1.8987851344 2.1603970307 0.1808027918 0 2.9042018352 -2.0666634353 0.5854759325 0 3.0790272806 -2.9003871533 1.2592349566 0 3.585455492 -1.9715886766 -0.2544597237 Gaussian 16 72 C1[X(C10H16)] RMP4SDTQ GTBas3 SP #PGeom=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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/09cat9-pro2.chk" GTBas3 (6D, 7F) 0.10000e-02 0.10000e-05 F 573.5446833898 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 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 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= 3.59D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 1 Closed 1 1 1 -387.969072972114 -388.013376750930 -0.044303778816 -388.013850350853 -0.000473599923 -388.013870842195 -0.000020491342 -388.013876844814 -0.000006002619 -388.013877249971 -0.000000405157 -388.013877302509 -0.000000052538 -388.013877303822 -0.000000001313 -388.013877304077 -0.000000000256 -388.013877304126 -0.000000000049 -388.013877304 10 3.871119178129e+02 -2.049189178460e+03 7.005186999532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341866954 LenY= 1341714413 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. 0.6642876024e-01 0.3889889481e+00 0.6642876024e-01 -0.1921488097e+00 -0.1227024257e+01 -0.1921488097e+00 0.1233631415e+01 -0.1611321876e+01 -0.38962519918020e+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 2 times, MxPair= 406 NAB= 406 NAA= 0 NBB= 0 NumPrc= 4. DD1Dir: Pass 1 NRAB= 203 NRAA= 0 NRBB= 0 NR= 406. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 960000000 NMat= 406 IRICut= 507 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= 406 NMatS0= 0 NMatT0= 203 NMatD0= 406 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 95.36% of shell-pairs survive, threshold= 0.20 IRatSp=95. DD1Dir: Pass 2 NRAB= 203 NRAA= 0 NRBB= 0 NR= 406. MP4(D)= -0.38066291D-01 MP4(S)= -0.11293428D-01 MP4(R+Q)= 0.40553871D-01 T4(AAA)= -0.28266142D-02 T4(AAB)= -0.33768919D-01 Time for triples= 189010.85 seconds. MP4(T)= -0.73191067D-01 E3= -0.79849498D-01 EUMP3= -0.38970504868D+03 E4(DQ)= 0.24875803D-02 UMP4(DQ)= -0.38970256110D+03 E4(SDQ)= -0.88058478D-02 UMP4(SDQ)= -0.38971385453D+03 E4(SDTQ)= -0.81996915D-01 UMP4(SDTQ)= -0.38978704559D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.38912514011D+03 E(CISD,4)= -0.38891354577D+03 Largest amplitude= 6.14D-02 Discarding MO integrals. PT197002.300S 2018-09-23T07:59:51.000+02:00 -11.23423 -11.23016 -11.22556 -11.22550 -11.22229 -11.22090 -11.21973 -11.21435 -11.21143 -11.20636 -1.17207 -1.03923 -1.01569 -0.98581 -0.92674 -0.90535 -0.85480 -0.77740 -0.71783 -0.70347 -0.65287 -0.63765 -0.61492 -0.58445 -0.57120 -0.55252 -0.54274 -0.53185 -0.52524 -0.50982 -0.48499 -0.48042 -0.45695 -0.44988 -0.43701 -0.43294 -0.41076 -0.33482 0.18136 0.21748 0.26046 0.26745 0.27144 0.28247 0.28414 0.29615 0.30982 0.31777 0.32058 0.33408 0.34064 0.35352 0.35720 0.36827 0.37468 0.38816 0.39022 0.39934 0.40623 0.42162 0.42433 0.44329 0.47316 0.48248 0.50253 0.52187 0.61677 0.62361 0.65036 0.67714 0.68348 0.69118 0.70720 0.72689 0.73922 0.75766 0.78277 0.79566 0.80258 0.81841 0.82660 0.83614 0.84890 0.85572 0.87385 0.88854 0.89264 0.90585 0.91207 0.92734 0.93514 0.94688 0.96453 0.97132 0.98150 0.98785 0.99458 1.00870 1.01233 1.02479 1.03596 1.04692 1.05953 1.06084 1.08331 1.08483 1.09114 1.10858 1.11583 1.13957 1.14278 1.15308 1.19202 1.22521 1.25736 1.28919 1.30551 1.33046 1.36044 1.39243 1.42320 1.44625 1.46336 1.48728 1.50411 1.52571 1.54082 1.57701 1.58230 1.61225 1.61563 1.63111 1.67003 1.67087 1.69160 1.72282 1.72611 1.74715 1.74983 1.78351 1.79460 1.81812 1.83207 1.84852 1.85872 1.86975 1.87776 1.89287 1.92623 1.95081 1.95793 1.98577 1.99160 2.00495 2.01266 2.06307 2.08021 2.10446 2.13010 2.14007 2.15604 2.18025 2.19566 2.22308 2.23288 2.27106 2.27741 2.30120 2.30696 2.33026 2.33727 2.39555 2.45303 2.47727 2.51996 2.52544 2.54539 2.58245 2.59952 2.61647 2.63109 2.64016 2.64686 2.65617 2.68292 2.69009 2.71901 2.77511 2.81468 2.83034 2.84061 2.86444 2.86986 2.88697 2.89901 2.95400 2.98065 3.01055 3.04974 3.07339 3.09470 3.11059 3.13837 3.14208 3.15457 3.17857 3.19421 3.20828 3.24991 3.26712 3.27184 3.27972 3.28592 3.29216 3.29827 3.31613 3.33779 3.34565 3.35192 3.35492 3.38475 3.39181 3.41530 3.46295 3.48489 3.49028 3.51395 3.52252 3.54386 3.54925 3.56524 3.56923 3.57605 3.61205 3.63420 3.66607 3.67612 3.69271 3.71510 3.72810 3.73636 3.73693 3.78251 3.79093 3.82999 3.83386 3.84977 3.86113 3.90138 3.90176 3.92490 3.92727 3.94935 3.97489 3.98743 4.00174 4.01142 4.02584 4.04239 4.08084 4.11038 4.15268 4.16671 4.19321 4.22632 4.25442 4.27801 4.30283 4.34469 4.35953 4.38837 4.42713 4.44135 4.45539 4.49875 4.51505 4.58307 4.61548 4.61941 4.67849 4.69037 4.71530 4.73956 4.75996 4.77496 4.78726 4.80840 4.83200 4.86244 4.87663 4.88815 4.92571 4.95519 4.97220 4.97753 5.01351 5.01950 5.03251 5.04998 5.06640 5.07237 5.08872 5.10926 5.11410 5.12015 5.12891 5.14309 5.17209 5.18166 5.19334 5.21350 5.22680 5.24557 5.25566 5.26490 5.27339 5.29553 5.31454 5.32182 5.35866 5.38102 5.39882 5.40252 5.42048 5.43852 5.47319 5.55974 5.58721 5.59723 5.61561 5.64351 5.71259 5.74877 5.76172 5.78819 5.81560 5.87452 5.92661 5.96813 5.99480 6.06668 6.10843 6.14437 6.22285 6.28823 6.43732 6.68346 6.96818 7.42749 8.33840 11.04355 11.84003 12.34391 12.50531 12.61697 12.76887 13.06338 13.42219 13.78039 13.93114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H 0.085427 -0.097904 -0.134503 -0.304068 -0.261954 0.107753 -0.438898 -0.439369 0.252256 -0.264897 0.140077 0.137037 0.127267 0.127094 0.132539 0.132575 0.137405 0.131702 0.147750 0.129019 0.111785 0.135968 0.127714 -0.492563 0.135007 0.135782 -0.00000 0.5692 -0.1735 0.2247 0.6361 -64.4539 -64.9300 -62.1929 -0.0503 -0.5676 -0.1376 -0.5950 -1.0711 1.6661 -0.0503 -0.5676 -0.1376 -0.1804 -3.4485 -1.7712 2.3533 0.5310 2.6880 -0.7916 1.8622 0.8233 0.9166 -870.7029 -603.2047 -365.2973 -9.3604 -0.2057 4.4149 -0.8948 3.4832 -2.8654 -245.1392 -199.3515 -157.1721 0.5783 -5.1472 0.9576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXCITON03 EFRATP 2018-09-23T00:00:00.000+02:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.0138773 MP2=-389.6251992 MP3=-389.7050487 MP4D=-389.743115 MP4DQ=-389.7025611 MP4SDQ=-389.7138545 MP4SDTQ=-389.7870456 RMSD=8.675e-09 PG=C01 [X(C10H16)] @ 0 0.001699852 0.0007425623 0.0003650547 0 0.0001822167 0.0016970929 1.563943465 0 1.5643844484 0.0015429342 -0.0686212936 0 0.8669540397 -1.2364165904 1.8973901051 0 0.8523515004 1.2475277564 1.9059471714 0 -0.9870288202 -0.0071840436 2.032334433 0 -0.6668207306 1.2309336726 -0.6318994676 0 -0.6376965278 -1.2457239889 -0.6331063409 0 1.910221017 -1.2077817694 0.7775235541 0 1.9390293608 1.2482247438 0.7823478316 0 0.2861819635 -2.1639926796 1.8770699478 0 1.3187689793 -1.1669476319 2.8925600445 0 0.2564574762 2.1635286716 1.8909983325 0 1.2880224323 1.1698993716 2.9061645222 0 -1.7488848223 1.2042589806 -0.4592300067 0 -0.5123878763 1.2339627322 -1.7167223325 0 -0.2979264114 2.1820645535 -0.2453844181 0 -0.5770800991 -1.1878593641 -1.7256470652 0 -0.1538110444 -2.1768879278 -0.3335010831 0 -1.6995295446 -1.3122807576 -0.3698352115 0 2.0068707839 -0.0073131976 -1.0671148463 0 2.9541475472 1.1663957961 1.1775147204 0 1.8987851344 2.1603970307 0.1808027918 0 2.9042018352 -2.0666634353 0.5854759325 0 3.0790272806 -2.9003871533 1.2592349566 0 3.585455492 -1.9715886766 -0.2544597237 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/09cat9-pro2.chk" GTlargeXP (5D, 7F) 0.10000e-02 0.10000e-05 F 573.5446833898 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 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 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= 1.22D-06 NBF= 630 NBsUse= 630 1.00D-06 EigRej= -1.00D+00 NBFU= 630 1 Closed 1 1 1 -388.043819545328 -388.088348711188 -0.044529165860 -388.089317627605 -0.000968916418 -388.089389515708 -0.000071888102 -388.089409142596 -0.000019626889 -388.089411167017 -0.000002024421 -388.089411503468 -0.000000336451 -388.089411543002 -0.000000039534 -388.089411546897 -0.000000003895 -388.089411547654 -0.000000000757 -388.089411547674 -0.000000000020 -388.089411547623 0.000000000052 -388.089411548 12 3.876460008257e+02 -2.049734528556e+03 7.004544327930e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1341187066 LenY= 1340696366 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. 0.7063100359e-01 0.4144454994e+00 0.7063100359e-01 -0.2220100868e+00 -0.1684667879e+01 -0.2220100868e+00 0.1247280043e+01 -0.2128688053e+01 -0.39021809960066e+03 PT34284.400S 2018-09-23T11:01:30.000+02:00 -11.23147 -11.23000 -11.22281 -11.22215 -11.21861 -11.21670 -11.21518 -11.20943 -11.20632 -11.20341 -1.17527 -1.04320 -1.01843 -0.98886 -0.92971 -0.90837 -0.85783 -0.78069 -0.72134 -0.70739 -0.65717 -0.64108 -0.61917 -0.58804 -0.57612 -0.55633 -0.54639 -0.53543 -0.52858 -0.51317 -0.48910 -0.48403 -0.46117 -0.45387 -0.44090 -0.43772 -0.41500 -0.33940 0.03907 0.04781 0.04992 0.05190 0.06541 0.06841 0.07059 0.07126 0.07490 0.09069 0.09574 0.09667 0.09883 0.10349 0.10971 0.12599 0.13052 0.14428 0.15359 0.15435 0.16137 0.16748 0.16988 0.17589 0.17870 0.18683 0.18905 0.19166 0.19606 0.19961 0.20096 0.20670 0.21031 0.21421 0.22080 0.22265 0.22783 0.22993 0.23214 0.23978 0.24156 0.24541 0.24880 0.25035 0.25452 0.26120 0.26901 0.27398 0.28264 0.28788 0.30003 0.30121 0.31554 0.32246 0.32411 0.33972 0.34425 0.35463 0.36141 0.36265 0.36761 0.37293 0.39065 0.39210 0.40316 0.40501 0.41176 0.41402 0.42756 0.42847 0.44115 0.44656 0.44983 0.45157 0.45479 0.46609 0.47161 0.48226 0.48953 0.50503 0.51080 0.51918 0.52195 0.53438 0.53659 0.54381 0.54782 0.55982 0.56460 0.58146 0.58407 0.58607 0.59840 0.60619 0.61113 0.62420 0.62780 0.64386 0.65668 0.66151 0.67242 0.68060 0.68494 0.69399 0.70289 0.71599 0.72723 0.73420 0.74212 0.74532 0.75656 0.75987 0.76733 0.77250 0.77996 0.79389 0.79996 0.80562 0.80813 0.81260 0.81587 0.83095 0.83760 0.84607 0.85375 0.85915 0.86344 0.87082 0.88179 0.88341 0.89215 0.90226 0.90954 0.91694 0.92461 0.93039 0.94565 0.94645 0.95285 0.96245 0.96948 0.98086 0.99451 1.00408 1.01368 1.01789 1.02709 1.03819 1.04602 1.06301 1.07358 1.08737 1.10297 1.10539 1.13437 1.15039 1.15523 1.16395 1.17055 1.17505 1.19112 1.20360 1.22834 1.23800 1.25738 1.26404 1.27139 1.27745 1.29544 1.30235 1.30842 1.31631 1.33157 1.33907 1.35039 1.35445 1.35682 1.37392 1.37842 1.39423 1.40122 1.41402 1.42058 1.43014 1.43528 1.44736 1.46148 1.47745 1.48259 1.49633 1.50106 1.52143 1.53902 1.54619 1.54926 1.55704 1.56171 1.57050 1.59115 1.60687 1.61066 1.62547 1.63011 1.63713 1.64076 1.64826 1.66333 1.66692 1.67546 1.68560 1.69582 1.69947 1.71390 1.72112 1.73535 1.74421 1.74855 1.75633 1.76233 1.78072 1.79225 1.79825 1.80883 1.81369 1.82131 1.83378 1.83624 1.85330 1.85670 1.88381 1.89560 1.90278 1.91646 1.92823 1.94942 1.98350 1.99317 2.00708 2.04309 2.05265 2.07848 2.08540 2.10932 2.11386 2.11889 2.14261 2.15810 2.17090 2.18572 2.22338 2.23231 2.26437 2.29969 2.32086 2.33397 2.34753 2.34891 2.36958 2.37512 2.39304 2.41603 2.42247 2.44868 2.45523 2.48343 2.50261 2.51757 2.53690 2.53716 2.56306 2.56692 2.59009 2.61714 2.63265 2.66265 2.67071 2.70077 2.70543 2.72261 2.74905 2.77770 2.79716 2.82178 2.83160 2.86291 2.86905 2.91717 2.98611 3.00952 3.09431 3.10463 3.13506 3.15421 3.16059 3.18231 3.18959 3.21202 3.22449 3.23378 3.24838 3.24915 3.28496 3.29223 3.29437 3.30641 3.33122 3.33596 3.34287 3.35748 3.36601 3.38244 3.40007 3.41974 3.42358 3.42799 3.45549 3.48121 3.48834 3.49568 3.52309 3.53169 3.54253 3.56503 3.57520 3.58922 3.60085 3.60906 3.62908 3.63428 3.63924 3.64560 3.65127 3.65895 3.67355 3.68839 3.70710 3.71282 3.72547 3.74440 3.75739 3.78153 3.78859 3.80485 3.81455 3.83171 3.84621 3.86399 3.88308 3.90230 3.91918 3.95468 3.97822 3.99722 4.01774 4.04230 4.04652 4.08247 4.12484 4.15656 4.17254 4.18173 4.20847 4.21853 4.23594 4.25543 4.26572 4.28145 4.32059 4.34263 4.36043 4.36483 4.37906 4.39102 4.40224 4.41425 4.43082 4.44901 4.46593 4.50895 4.55446 4.56442 4.57240 4.60898 4.61084 4.63544 4.65750 4.65886 4.69792 4.70691 4.73340 4.74077 4.75566 4.76825 4.77476 4.78731 4.79551 4.80010 4.82409 4.83984 4.85722 4.87179 4.88845 4.89189 4.91533 4.92390 4.93679 4.94781 4.95423 4.96700 4.97541 4.99545 5.02915 5.05372 5.07297 5.08246 5.10398 5.11471 5.12660 5.14898 5.15999 5.18305 5.19999 5.21045 5.23891 5.26588 5.28209 5.33257 5.34317 5.36934 5.37705 5.55175 5.57573 5.58428 5.73634 5.74116 5.90053 5.91612 5.93785 6.03157 6.05228 6.09835 6.13322 6.19565 6.22810 6.24220 6.26437 6.28263 6.28505 6.30896 6.33321 6.36238 6.51502 7.59717 7.63655 7.70024 7.70184 7.75251 7.76525 7.80198 7.81022 7.81374 7.85100 7.85967 7.88795 7.91532 7.96597 7.99531 8.00491 8.02368 8.03684 8.07796 8.12619 8.15194 8.16606 8.18437 8.20118 8.24645 8.26058 8.29186 8.33043 8.34671 8.38246 8.39726 8.44002 8.50919 8.56191 8.57188 8.58742 8.67296 8.71045 8.73563 8.78922 8.90790 8.95495 9.00276 9.02615 9.08491 9.18529 9.27252 9.33051 9.56829 9.71946 25.34663 25.50289 25.51779 25.55903 25.58013 25.59310 25.64002 25.72280 25.87931 26.82205 28.48524 28.82096 28.85271 28.91730 28.94565 28.97193 29.00446 29.10803 29.13680 29.14772 29.16918 29.19410 29.19638 29.21445 29.23458 29.25722 29.30062 29.38381 29.43542 29.54571 29.57784 29.70300 29.73497 29.78810 29.87078 30.06456 30.08356 30.20086 30.29453 30.36804 45.00037 45.02881 45.02903 45.03994 45.05890 45.06982 45.08299 45.08328 45.08997 45.09489 45.09865 45.10769 45.11530 45.13333 45.14199 45.14628 45.15558 45.16084 45.17803 45.18478 45.18994 45.19873 45.20705 45.21420 45.22493 45.23342 45.24602 45.26431 45.27418 45.28063 45.28794 45.29991 45.30990 45.33018 45.33536 45.34451 45.36914 45.38329 45.39666 45.40490 45.44722 45.46201 45.47633 45.51016 45.51516 45.55642 45.57984 45.60946 45.67285 45.72578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H -0.724135 0.424261 0.660691 -0.837462 -0.396350 0.176624 -0.186691 -0.451167 -0.184674 -0.457327 0.168144 0.167731 0.143886 0.115195 0.128339 0.128594 0.149431 0.125916 0.167399 0.129247 0.197020 0.160888 0.129936 -0.208884 0.147167 0.126224 -0.00000 0.6781 -0.1849 0.2468 0.7449 -65.3829 -65.8397 -62.8248 -0.1267 -0.6523 -0.1436 -0.7004 -1.1573 1.8577 -0.1267 -0.6523 -0.1436 1.4987 -4.0659 -1.5405 3.3240 0.7452 2.9255 -0.4029 1.8338 1.0347 1.0334 -890.0491 -615.9338 -373.4549 -11.2825 -1.2860 5.3628 -0.3713 3.1676 -3.0506 -252.3401 -203.9207 -161.0800 0.2767 -5.8936 0.8022 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXCITON03 EFRATP 2018-09-23T00:00:00.000+02:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.0894115 MP2=-390.2180996 RMSD=6.677e-09 PG=C01 [X(C10H16)] @ 0 0.001699852 0.0007425623 0.0003650547 0 0.0001822167 0.0016970929 1.563943465 0 1.5643844484 0.0015429342 -0.0686212936 0 0.8669540397 -1.2364165904 1.8973901051 0 0.8523515004 1.2475277564 1.9059471714 0 -0.9870288202 -0.0071840436 2.032334433 0 -0.6668207306 1.2309336726 -0.6318994676 0 -0.6376965278 -1.2457239889 -0.6331063409 0 1.910221017 -1.2077817694 0.7775235541 0 1.9390293608 1.2482247438 0.7823478316 0 0.2861819635 -2.1639926796 1.8770699478 0 1.3187689793 -1.1669476319 2.8925600445 0 0.2564574762 2.1635286716 1.8909983325 0 1.2880224323 1.1698993716 2.9061645222 0 -1.7488848223 1.2042589806 -0.4592300067 0 -0.5123878763 1.2339627322 -1.7167223325 0 -0.2979264114 2.1820645535 -0.2453844181 0 -0.5770800991 -1.1878593641 -1.7256470652 0 -0.1538110444 -2.1768879278 -0.3335010831 0 -1.6995295446 -1.3122807576 -0.3698352115 0 2.0068707839 -0.0073131976 -1.0671148463 0 2.9541475472 1.1663957961 1.1775147204 0 1.8987851344 2.1603970307 0.1808027918 0 2.9042018352 -2.0666634353 0.5854759325 0 3.0790272806 -2.9003871533 1.2592349566 0 3.585455492 -1.9715886766 -0.2544597237 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/09cat9-pro2.chk" GFHFB1 (5D, 7F) 0.10000e-02 0.10000e-05 F 573.5446833898 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 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 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= 8.90D-06 NBF= 830 NBsUse= 830 1.00D-06 EigRej= -1.00D+00 NBFU= 830 1 Closed 1 1 1 -388.113456241485 -388.118891818273 -0.005435576788 -388.118920420439 -0.000028602166 -388.118920628219 -0.000000207780 -388.118920685698 -0.000000057479 -388.118920689265 -0.000000003567 -388.118920689746 -0.000000000481 -388.118920689879 -0.000000000133 -388.118920690 8 3.876293131134e+02 -2.049766895134e+03 7.004739779412e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1340179206 LenY= 1339186194 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. PT16931.700S 2018-09-23T12:28:04.000+02:00 -11.23195 -11.23023 -11.22337 -11.22272 -11.21917 -11.21730 -11.21579 -11.21014 -11.20705 -11.20365 -1.17514 -1.04297 -1.01831 -0.98872 -0.92963 -0.90828 -0.85775 -0.78062 -0.72130 -0.70734 -0.65717 -0.64115 -0.61919 -0.58809 -0.57609 -0.55639 -0.54645 -0.53552 -0.52868 -0.51327 -0.48912 -0.48408 -0.46118 -0.45387 -0.44094 -0.43770 -0.41501 -0.33950 0.03718 0.04596 0.04853 0.04931 0.06452 0.06678 0.06833 0.07096 0.07343 0.09693 0.09888 0.10026 0.10287 0.10762 0.10968 0.11119 0.13472 0.13723 0.14083 0.14322 0.14745 0.15208 0.15491 0.15664 0.16631 0.16928 0.17427 0.17654 0.17827 0.18504 0.18687 0.19151 0.19209 0.19656 0.20257 0.20732 0.21119 0.21878 0.22713 0.23859 0.25302 0.26162 0.27552 0.28378 0.29165 0.29430 0.30180 0.31189 0.31784 0.32335 0.32542 0.33704 0.33924 0.34798 0.34940 0.35754 0.36181 0.36831 0.37731 0.38069 0.38458 0.39430 0.39908 0.41561 0.42019 0.42082 0.42804 0.43634 0.44126 0.45084 0.45584 0.46814 0.47476 0.48328 0.48979 0.49314 0.50246 0.50543 0.51495 0.52501 0.53805 0.54968 0.55329 0.56269 0.56745 0.57029 0.57797 0.59050 0.59485 0.59883 0.60379 0.60938 0.61633 0.61845 0.62549 0.63639 0.64025 0.65380 0.65750 0.66790 0.67121 0.68011 0.68423 0.69201 0.70139 0.71070 0.72293 0.73684 0.74153 0.75423 0.75807 0.76717 0.77285 0.78198 0.78798 0.80384 0.81384 0.82335 0.82735 0.84296 0.85227 0.87133 0.88889 0.90526 0.91205 0.91943 0.93270 0.93585 0.94514 0.96488 0.96938 0.97791 0.98806 1.00477 1.01107 1.02192 1.02526 1.02710 1.03907 1.04413 1.04904 1.05935 1.06708 1.07718 1.09004 1.09783 1.10238 1.11097 1.11550 1.12233 1.12568 1.13710 1.15055 1.16329 1.16644 1.17570 1.17971 1.20007 1.21399 1.22066 1.22403 1.22739 1.23586 1.24766 1.25250 1.26338 1.27338 1.27921 1.28398 1.29379 1.30676 1.31998 1.34375 1.35132 1.36054 1.38076 1.38915 1.39939 1.40970 1.42267 1.42850 1.42945 1.45050 1.45656 1.47013 1.48670 1.49167 1.49707 1.50920 1.51872 1.54375 1.55876 1.55985 1.59017 1.61154 1.61756 1.62919 1.63626 1.63705 1.65559 1.66524 1.67734 1.68721 1.68859 1.69593 1.70727 1.71774 1.72506 1.73132 1.73962 1.74083 1.74739 1.75065 1.76927 1.78032 1.78185 1.79406 1.80371 1.81193 1.81954 1.83907 1.84365 1.85111 1.86358 1.86986 1.88265 1.88745 1.89358 1.92248 1.92879 1.93818 1.94138 1.96101 1.97232 1.98434 1.99002 2.00415 2.00785 2.01562 2.03437 2.04077 2.04430 2.05731 2.07690 2.08307 2.09544 2.10338 2.10745 2.12012 2.12648 2.12909 2.13834 2.15237 2.15666 2.16407 2.17226 2.17382 2.18463 2.20158 2.20387 2.20838 2.21407 2.22891 2.23327 2.25110 2.25472 2.25934 2.26886 2.28030 2.28131 2.29921 2.30126 2.31794 2.32414 2.33266 2.34132 2.35043 2.35738 2.36705 2.36986 2.38114 2.38816 2.39516 2.41069 2.42689 2.43661 2.44329 2.45481 2.47469 2.48172 2.48833 2.49484 2.49710 2.51460 2.52534 2.53496 2.55010 2.55554 2.57075 2.58141 2.59155 2.60553 2.60828 2.63589 2.64964 2.66182 2.67017 2.68207 2.69027 2.70409 2.71573 2.72921 2.74857 2.76199 2.76804 2.78481 2.80673 2.81238 2.82475 2.83476 2.84552 2.86306 2.87416 2.89833 2.90596 2.90771 2.92092 2.94540 2.94910 2.96655 2.97987 2.99709 3.00672 3.02243 3.03576 3.05550 3.05730 3.07245 3.08963 3.11353 3.12453 3.13865 3.14887 3.15968 3.18740 3.20321 3.22801 3.23174 3.24769 3.25843 3.26809 3.28565 3.30223 3.32222 3.32845 3.34394 3.36033 3.39163 3.40356 3.40784 3.42287 3.42554 3.45009 3.49257 3.50623 3.51438 3.55468 3.55791 3.56834 3.58484 3.59725 3.62347 3.63788 3.65059 3.65945 3.66493 3.67681 3.68549 3.70822 3.73862 3.75312 3.76039 3.77915 3.79783 3.82665 3.84474 3.86619 3.88509 3.89718 3.90805 3.91369 3.91996 3.94648 3.96149 3.97256 3.97790 3.98617 4.00791 4.02403 4.03638 4.04768 4.05671 4.05927 4.06865 4.09596 4.12643 4.15945 4.16049 4.18411 4.20160 4.20428 4.21220 4.24684 4.26836 4.27443 4.29444 4.30866 4.31813 4.32959 4.33331 4.34084 4.34675 4.36170 4.36578 4.37173 4.38184 4.39201 4.40958 4.42046 4.43253 4.44643 4.45805 4.46249 4.48166 4.49311 4.50563 4.51100 4.52055 4.54385 4.54577 4.55639 4.56553 4.57115 4.58140 4.59141 4.60453 4.61380 4.62602 4.63720 4.64130 4.65054 4.66012 4.67883 4.68900 4.69262 4.70437 4.70727 4.71803 4.72224 4.74451 4.75490 4.77626 4.78249 4.78495 4.79094 4.79309 4.80553 4.81991 4.83754 4.83994 4.84881 4.85701 4.87163 4.88519 4.89235 4.91465 4.92472 4.94883 4.95923 4.96399 4.97540 4.98437 4.99517 5.01007 5.02537 5.04401 5.05450 5.06911 5.08210 5.09013 5.09256 5.10524 5.12572 5.13540 5.14015 5.16121 5.18216 5.19633 5.21266 5.22017 5.22573 5.24544 5.25461 5.26089 5.27175 5.28823 5.29366 5.30370 5.31623 5.32112 5.34191 5.37155 5.37826 5.40119 5.42473 5.43827 5.45337 5.46838 5.48427 5.49007 5.52245 5.54039 5.55803 5.59011 5.60317 5.61347 5.61815 5.63964 5.65982 5.66944 5.67704 5.68603 5.70350 5.71862 5.73456 5.74966 5.75862 5.77412 5.80771 5.81688 5.83102 5.88489 5.89693 5.90603 5.96446 5.98419 5.99203 6.00707 6.03915 6.04831 6.08715 6.10428 6.11956 6.13652 6.15670 6.16077 6.17692 6.20242 6.20936 6.21725 6.23722 6.23915 6.27064 6.27580 6.29526 6.31134 6.32808 6.33483 6.35395 6.35823 6.36803 6.38021 6.39610 6.40518 6.41004 6.41307 6.43781 6.44154 6.45807 6.46053 6.48417 6.48651 6.49620 6.52332 6.52924 6.54222 6.55312 6.56092 6.57112 6.58606 6.60441 6.61235 6.63439 6.64892 6.65474 6.66267 6.66643 6.68323 6.70148 6.70813 6.72217 6.73921 6.75472 6.77036 6.77639 6.79064 6.80256 6.80605 6.82381 6.83935 6.85691 6.88039 6.89469 6.90515 6.91300 6.91361 6.93049 6.93850 6.94369 6.96871 6.97542 6.98736 7.00276 7.01518 7.01588 7.03842 7.03966 7.04627 7.05805 7.06398 7.10537 7.11368 7.12672 7.14077 7.15797 7.17402 7.18581 7.19715 7.20736 7.23258 7.24164 7.25385 7.26122 7.27085 7.29460 7.29657 7.30869 7.31882 7.32662 7.33725 7.34880 7.36809 7.37308 7.39152 7.40500 7.42044 7.43137 7.44181 7.45327 7.45881 7.46466 7.49158 7.50619 7.51998 7.54570 7.54848 7.56142 7.56897 7.58289 7.60040 7.61305 7.62367 7.64321 7.65143 7.65909 7.67793 7.69155 7.70198 7.70688 7.71117 7.73504 7.74264 7.75939 7.77143 7.77198 7.78488 7.79349 7.81433 7.82674 7.83932 7.85151 7.86287 7.87254 7.87743 7.89204 7.90951 7.92232 7.93819 7.95835 7.97462 7.98066 7.99106 8.02087 8.03155 8.07300 8.08276 8.10461 8.12854 8.16516 8.20087 8.21027 8.21761 8.23184 8.23988 8.26853 8.26971 8.28014 8.29347 8.31567 8.32846 8.34491 8.35630 8.36832 8.37567 8.40670 8.42858 8.43848 8.44702 8.45829 8.47757 8.48744 8.48879 8.51531 8.52483 8.54849 8.56537 8.59706 8.62041 8.65938 8.66449 8.71147 8.75798 8.77711 8.78362 8.82072 8.90176 8.91525 9.02899 9.08513 9.09026 9.18052 9.20453 9.27103 9.30313 9.34180 9.37280 9.37523 9.44732 9.45489 9.52084 9.54097 9.55007 9.69136 9.74153 9.88166 10.16008 10.34452 10.37083 10.39969 10.49308 10.51586 10.53300 10.55892 10.58737 10.60060 10.61738 10.62087 10.65957 10.66572 10.73823 10.75949 10.84893 23.94388 24.18475 24.26446 24.46184 24.54714 24.78691 24.96242 25.22946 25.36671 25.46691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H 0.186266 -0.093265 -0.078189 -0.148453 -0.167380 0.096019 -0.303832 -0.309342 -0.171599 -0.176043 0.077244 0.084814 0.065000 0.079853 0.096825 0.095046 0.083296 0.089416 0.098661 0.094257 0.085751 0.091339 0.075394 -0.128615 0.088103 0.089434 -0.00000 0.6786 -0.1825 0.2460 0.7446 -65.3688 -65.8240 -62.8258 -0.1186 -0.6459 -0.1453 -0.6959 -1.1511 1.8470 -0.1186 -0.6459 -0.1453 1.4521 -4.0239 -1.5636 3.2540 0.7102 2.9109 -0.3710 1.8711 1.0260 1.0536 -889.7795 -615.9786 -373.4989 -11.2786 -1.1521 5.3259 -0.3593 3.3092 -3.1330 -252.1657 -203.9376 -161.1620 0.3068 -5.9278 0.8193 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXCITON03 EFRATP 2018-09-23T00:00:00.000+02:00 0 Title CardRequired 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.1189207 RMSD=7.166e-09 Dipole=-0.217129,0.1918881,0.0429581 Quadrupole=-0.4731892,-0.2998608,0.77305,0.2070903,-0.747802,-0.7969901 PG=C01 [X(C10H16)] @ 0 0.001699852 0.0007425623 0.0003650547 0 0.0001822167 0.0016970929 1.563943465 0 1.5643844484 0.0015429342 -0.0686212936 0 0.8669540397 -1.2364165904 1.8973901051 0 0.8523515004 1.2475277564 1.9059471714 0 -0.9870288202 -0.0071840436 2.032334433 0 -0.6668207306 1.2309336726 -0.6318994676 0 -0.6376965278 -1.2457239889 -0.6331063409 0 1.910221017 -1.2077817694 0.7775235541 0 1.9390293608 1.2482247438 0.7823478316 0 0.2861819635 -2.1639926796 1.8770699478 0 1.3187689793 -1.1669476319 2.8925600445 0 0.2564574762 2.1635286716 1.8909983325 0 1.2880224323 1.1698993716 2.9061645222 0 -1.7488848223 1.2042589806 -0.4592300067 0 -0.5123878763 1.2339627322 -1.7167223325 0 -0.2979264114 2.1820645535 -0.2453844181 0 -0.5770800991 -1.1878593641 -1.7256470652 0 -0.1538110444 -2.1768879278 -0.3335010831 0 -1.6995295446 -1.3122807576 -0.3698352115 0 2.0068707839 -0.0073131976 -1.0671148463 0 2.9541475472 1.1663957961 1.1775147204 0 1.8987851344 2.1603970307 0.1808027918 0 2.9042018352 -2.0666634353 0.5854759325 0 3.0790272806 -2.9003871533 1.2592349566 0 3.585455492 -1.9715886766 -0.2544597237 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/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 12 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /private/chem/g16E01/g16/l101.exe) Structure from the checkpoint file: "/home/qnt/efratp/g16/09cat9-pro2.chk" GFHFB2 (5D, 7F) 0.10000e-02 0.10000e-05 F 573.5446833898 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 1.563579 0.000000 1.564207 2.260972 0.000000 2.424445 1.547710 2.425727 0.000000 2.430910 1.547661 2.440981 2.484002 0.000000 2.259767 1.092728 3.305117 2.228559 2.230156 0.000000 1.536245 2.603390 2.609015 3.851959 2.957841 2.955268 0.000000 1.537463 2.605758 2.592967 2.944057 3.857893 2.959829 2.476829 0.000000 2.388924 2.393647 1.515926 1.530793 2.901891 3.377875 3.817715 2.912593 0.000000 2.433301 2.433896 1.555224 2.926791 1.563120 3.420575 2.964937 3.855231 2.456180 0.000000 2.879068 2.206820 3.179475 1.094581 3.458302 2.509382 4.327663 2.828030 2.181936 3.946334 0.000000 3.385700 2.206722 3.192850 1.095137 2.649649 2.720614 4.702575 4.032901 2.196557 3.266615 1.758282 0.000000 2.883928 2.201399 3.197650 3.454327 1.092873 2.505639 2.843798 4.335161 3.916694 2.213128 4.327646 3.636441 0.000000 3.386034 2.196540 3.207925 2.642968 1.093741 2.706467 4.042652 4.697879 3.251401 2.222733 3.630090 2.337089 1.755559 0.000000 2.173528 2.932341 3.546386 4.284060 3.516016 2.873310 1.096079 2.695810 4.553741 3.891550 4.576561 5.125194 3.234991 4.533196 0.000000 2.175662 3.541747 2.923710 4.589898 3.871231 3.977582 1.095764 2.709017 4.248813 3.500714 5.009906 5.510262 3.804059 4.961518 1.763829 0.000000 2.215476 2.848954 2.872999 4.199338 2.612418 3.233524 1.090929 3.466339 4.172926 2.632919 4.871777 4.865828 2.207219 3.670419 1.762701 1.763442 0.000000 2.174139 3.545375 2.957411 3.900512 4.600311 3.960363 2.656106 1.095750 3.528870 4.307592 3.831139 4.992246 5.000671 5.521894 2.949435 2.422702 3.691272 0.000000 2.208557 2.893137 2.787099 2.627418 4.213563 3.316481 3.459114 1.091318 2.536488 4.166113 2.253971 3.687268 4.894480 4.875992 3.740618 3.698078 4.362224 1.759376 0.000000 2.180656 2.890512 3.531288 3.425333 4.271288 2.825129 2.757373 1.096007 3.789149 4.595957 3.117218 4.446850 4.584594 5.081226 2.518611 3.115568 3.767019 1.764539 1.771472 0.000000 2.271627 3.308980 1.092182 3.405642 3.427337 4.309295 2.978472 2.952247 2.202988 2.236401 4.034880 4.182973 4.065333 4.205891 3.992885 2.882606 3.283399 2.916189 3.148617 3.990807 0.000000 3.385465 3.198712 2.200268 3.263143 2.225925 4.200104 4.048402 4.690204 2.624213 1.092391 4.324223 3.325708 2.963252 2.400878 4.979847 4.516419 3.692182 5.142026 4.808339 5.494983 2.704309 0.000000 2.880208 3.190260 2.198792 3.943310 2.214605 4.056415 2.847230 4.324101 3.420648 1.093405 4.917129 4.331428 2.371080 2.963396 3.824832 3.205096 2.237777 4.579878 4.825940 5.030960 2.503587 1.759336 0.000000 3.611238 3.697140 2.549594 2.561407 4.115531 4.634278 5.010823 3.834570 1.327614 3.458150 2.920910 2.940361 5.158436 4.298019 5.782868 5.278952 5.384760 4.270001 3.195013 4.761938 2.788760 3.287199 4.363790 0.000000 4.412624 4.241960 3.532498 2.840653 4.752002 5.049863 5.888597 4.486970 2.112597 4.328741 2.953639 2.961600 5.831747 4.742078 6.565819 6.232771 6.284824 5.020896 3.675800 5.292500 3.864104 4.069520 5.307309 1.086099 0.000000 4.098577 4.478240 2.830638 3.544176 4.743409 5.476854 5.336709 4.301775 2.110640 3.762032 3.932638 3.960940 5.725768 5.013651 6.211532 5.404266 5.686262 4.483896 3.745732 5.327201 2.647776 3.506572 4.484152 1.085651 1.846729 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:24,7,8,5,10,4,9,2,3,1/E:(2,3)/CRV:1.3,7.3/rA:26CCCCCHCCC3CHHHHHHHHHHHHHC3HH/rB:s1;s1;s2;s2;s2;s1;s1;s3s4;s3s5;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s10;s10;s9;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8859870 1.3795707 1.1542615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1334 RedAO= T EigKep= 3.01D-06 NBF= 1334 NBsUse= 1334 1.00D-06 EigRej= -1.00D+00 NBFU= 1334 1 Closed 1 1 1 -388.123769351870 -388.124803427791 -0.001034075921 -388.124807744505 -0.000004316714 -388.124807781574 -0.000000037068 -388.124807799002 -0.000000017428 -388.124807799336 -0.000000000334 -388.124807799445 -0.000000000109 -388.124807799 7 3.876506072636e+02 -2.049806985442e+03 7.004868869893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1342177280 LenX= 1336264674 LenY= 1333318302 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-EXCITON03 EFRATP 2018-09-23T00:00:00.000+02:00 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A MP2/GTBas1=-389.2795248 MP4/GTBas1=-389.4225211 CCSD(T)/G3Bas1=-389.4235344 MP2/GTBas2=-389.2984233 MP4/GTBas2=-389.4429293 MP2/GTBas3=-389.6251992 MP4/GTBas3=-389.7870456 HF/GTLargeXP=-388.0894115 MP2/GTLargeXP=-390.2180996 HF/GFHFB1=-388.1189207 HF/GFHFB2=-388.1248078 G4=-390.3808477 FreqCoord=0.0032122548,0.0014032393,0.0006898533,0.0003443397,0.0032070408,2.9554248232,2.956258161,0.0029157231,-0.1296754513,1.6383056977,-2.3364887317,3.58554765,1.6107108976,2.3574857925,3.6017181618,-1.8652141473,-0.0135758748,3.8405554719,-1.260108555,2.3261275187,-1.194116932,-1.2050717881,-2.3540771658,-1.1963975921,3.6097945596,-2.2823767625,1.4693065726,3.6642344394,2.3588029076,1.4784231359,0.5408055329,-4.0893535,3.547148118,2.4921121925,-2.2052114261,5.4661462829,0.4846343927,4.088476652,3.5734689504,2.4340096394,2.2107894057,5.4918550198,-3.3049133376,2.2757196564,-0.8678189409,-0.9682727558,2.3318516119,-3.2441350404,-0.5629993229,4.1235043922,-0.4637093454,-1.0905233392,-2.2447288726,-3.2610003408,-0.2906607488,-4.1137219874,-0.6302257093,-3.2116453799,-2.4798512303,-0.6988872609,3.792436149,-0.0138199406,-2.0165548029,5.5825297958,2.2041686075,2.2251803291,3.5881838734,4.0825587083,0.341667759,5.4881460789,-3.9054278843,1.1063891649,5.8185182904,-5.4809373749,2.3796091945,6.7755289117,-3.7257626291,-0.4808591875 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11.52641 11.53483 11.54424 11.56413 11.56707 11.57549 11.57776 11.59299 11.59870 11.60353 11.62122 11.62566 11.63739 11.65267 11.66698 11.68639 11.69045 11.69974 11.70501 11.73307 11.74012 11.76335 11.77295 11.78592 11.82909 11.83191 11.84168 11.85208 11.87518 11.89693 11.92048 11.92102 11.93214 11.96384 11.96961 11.98526 11.99092 12.00306 12.02178 12.02344 12.04057 12.05337 12.06286 12.06876 12.10677 12.10956 12.14249 12.15239 12.16269 12.18069 12.19047 12.19526 12.20904 12.21419 12.23436 12.24232 12.25048 12.26922 12.28027 12.29020 12.29513 12.31558 12.32826 12.34561 12.35230 12.38232 12.38451 12.41099 12.44337 12.45122 12.47660 12.49223 12.52200 12.53110 12.57275 12.58494 12.59058 12.62686 12.66592 12.69884 12.72707 12.78801 12.79202 12.82893 12.85610 12.91824 12.94220 12.95879 12.97604 12.98908 13.01342 13.02898 13.04792 13.06181 13.07988 13.09932 13.10902 13.12405 13.13860 13.14518 13.16209 13.17493 13.19247 13.21110 13.22656 13.23817 13.25163 13.25877 13.26824 13.28293 13.30812 13.33276 13.33570 13.35501 13.36101 13.37982 13.39712 13.42321 13.43563 13.44036 13.47399 13.49520 13.50343 13.52562 13.52781 13.54743 13.55084 13.58101 13.59464 13.59910 13.60514 13.65879 13.68522 13.69819 13.72513 13.76059 13.78640 13.81508 13.83854 13.87241 13.90253 13.92745 13.99365 14.02846 14.16747 14.19972 14.26700 14.36225 14.39543 14.49527 14.65214 14.75179 14.82958 14.90140 14.94089 14.94947 14.98226 15.01017 15.05971 15.09302 15.21589 15.24467 15.26606 15.37393 15.45091 15.64306 16.07342 16.31528 17.21305 17.24447 17.37092 17.49441 17.57538 17.62574 17.64500 17.69318 17.72011 17.76288 17.76976 17.79842 17.82984 17.94557 18.09449 18.30775 39.23620 40.47158 40.47520 40.48454 40.56102 40.61646 40.74197 40.89048 40.96576 41.62979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C H C C C C H H H H H H H H H H H H H C H H 0.394135 -0.141098 -0.147144 -0.365621 -0.377522 0.191029 -0.679585 -0.669538 0.088922 -0.377628 0.174809 0.173590 0.163875 0.164125 0.171560 0.171062 0.171477 0.169491 0.182387 0.170939 0.193583 0.177894 0.164039 -0.527933 0.182072 0.181080 -0.00000 0.6778 -0.1837 0.2452 0.7438 -65.3563 -65.8013 -62.8160 -0.1201 -0.6437 -0.1440 -0.6985 -1.1435 1.8419 -0.1201 -0.6437 -0.1440 1.4661 -4.0330 -1.5571 3.2484 0.7014 2.9008 -0.3641 1.8544 1.0206 1.0458 -889.5502 -615.6179 -373.3477 -11.2290 -1.1442 5.2888 -0.3600 3.2910 -3.1025 -252.0791 -203.8959 -161.1092 0.2980 -5.8864 0.7976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXCITON03 EFRATP 2018-09-23T00:00:00.000+02:00 0 Title CardRequired 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-388.1248078 RMSD=7.038e-09 Dipole=-0.2165159,0.1921001,0.0430858 Quadrupole=-0.4732574,-0.2973467,0.7706041,0.2089814,-0.746397,-0.7927091 PG=C01 [X(C10H16)] @ 0 0.001699852 0.0007425623 0.0003650547 0 0.0001822167 0.0016970929 1.563943465 0 1.5643844484 0.0015429342 -0.0686212936 0 0.8669540397 -1.2364165904 1.8973901051 0 0.8523515004 1.2475277564 1.9059471714 0 -0.9870288202 -0.0071840436 2.032334433 0 -0.6668207306 1.2309336726 -0.6318994676 0 -0.6376965278 -1.2457239889 -0.6331063409 0 1.910221017 -1.2077817694 0.7775235541 0 1.9390293608 1.2482247438 0.7823478316 0 0.2861819635 -2.1639926796 1.8770699478 0 1.3187689793 -1.1669476319 2.8925600445 0 0.2564574762 2.1635286716 1.8909983325 0 1.2880224323 1.1698993716 2.9061645222 0 -1.7488848223 1.2042589806 -0.4592300067 0 -0.5123878763 1.2339627322 -1.7167223325 0 -0.2979264114 2.1820645535 -0.2453844181 0 -0.5770800991 -1.1878593641 -1.7256470652 0 -0.1538110444 -2.1768879278 -0.3335010831 0 -1.6995295446 -1.3122807576 -0.3698352115 0 2.0068707839 -0.0073131976 -1.0671148463 0 2.9541475472 1.1663957961 1.1775147204 0 1.8987851344 2.1603970307 0.1808027918 0 2.9042018352 -2.0666634353 0.5854759325 0 3.0790272806 -2.9003871533 1.2592349566 0 3.585455492 -1.9715886766 -0.2544597237