Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 3-Dec-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVP UM062X def2SVP FTS #Pguess=read opt=(addred,ts,noeigen,recalc=20,gdiis,maxstep=13,notrust)freq scrf=(smd,solvent=thf) nosymm def2svp um062x 274.16749999999996 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8941,-.7365,.5604;-2.3887,-1.508,1.3361;-3.7436,-1.0646,-.4021;-3.9633,-2.4613,-.5822;-4.679,-2.5562,-1.4044;-3.0185,-2.9584,-.8397;-4.3724,-2.9095,.3332;-2.6432,.7247,.599;-2.9944,1.8384,-.3156;-3.2193,1.5878,-1.3562;-1.5784,2.293,.0631;-1.3589,3.3603,.168;-1.7048,1.4598,1.4117;-.8649,.9368,1.8853;-2.1958,2.1656,2.0994;-3.7388,2.5239,.1151;.7504,1.5709,-.2835;.0551,-.5061,-.9434;1.1499,.2551,-.4608;.057,-1.6983,-1.1354;1.3616,2.4905,.1963;-.9948,.3618,-1.1578;-.5606,1.608,-.7819;2.4384,-.2494,-.1543;2.5703,-1.503,.4511;3.5701,.5141,-.4572;3.8424,-1.9911,.7432;1.6811,-2.088,.6808;4.8347,.0199,-.1459;3.4556,1.4906,-.927;4.9764,-1.2335,.4502;3.9444,-2.9716,1.2113;5.7163,.6192,-.3794;5.9695,-1.6191,.6862; /home/kwy/g16/g16 Output=/home/kwy/Downloads/TS2_cyclization_stable.log chk=TS2_cyclization_stable.chk #P guess=read opt=(addred,ts,noeigen,recalc=20,gdiis,maxstep=13,notrus 1/5=1,8=13,9=1,10=4,11=1,18=120,19=11,26=3,38=1,71=20/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-55,116=2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=13,9=1,10=4,11=1,18=20,19=11,26=3,71=20/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-55,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=13,9=1,11=1,18=20,19=11,26=3,71=20/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 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 27 28 29 30 31 32 33 34 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2051 1.325 1.4831 1.4253 1.0942 1.0983 1.0982 1.4833 1.4427 2.4362 1.0938 1.5346 1.0998 1.0948 1.5902 1.4897 1.0969 1.101 1.3864 1.204 1.4031 1.418 1.2076 1.3789 1.4173 1.3722 1.3984 1.3983 1.3935 1.0889 1.3931 1.0897 1.3949 1.0913 1.3952 1.0913 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 125.3086 122.8893 111.7929 115.6735 106.311 109.9114 110.6117 110.3164 110.3213 109.3371 133.1332 128.8054 87.0725 96.8199 80.0639 92.4097 117.5964 81.4761 112.7589 119.5007 112.0973 110.0767 119.8346 88.8966 110.7472 116.4574 111.4453 107.1235 80.8481 119.8911 112.8606 123.7156 103.252 112.1714 129.0204 104.4136 126.5629 125.6527 107.6334 126.7126 109.2983 124.8968 125.7619 119.7874 83.1817 106.7417 116.6839 110.9018 111.6503 119.899 119.6391 120.4616 119.4006 119.73 120.8675 119.5086 119.8528 120.6372 120.5182 119.3397 120.1406 120.4248 119.3909 120.1827 119.6803 120.1672 120.1525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -5.824 175.2533 171.1919 6.9916 97.7307 -9.855 -174.0554 -83.3163 -179.9331 -60.5424 60.288 -21.4326 -140.3477 111.3794 146.2287 27.3136 -80.9593 54.9659 -63.9492 -172.2221 142.1251 18.3531 -117.2685 -26.3313 -150.1034 74.2751 53.9448 -69.8273 154.5512 -57.7998 -163.2163 167.4536 62.0371 70.9485 -34.4681 -144.5953 -24.4198 83.4956 98.4431 -141.3813 -33.4659 -33.3905 86.7851 -165.2995 25.2003 145.157 -86.2888 148.3081 -91.7352 36.819 -86.1957 33.761 162.3152 -159.5517 -30.2098 64.3635 -166.2946 -64.0911 65.2508 174.1906 -3.538 -5.1967 177.0747 133.3432 4.3592 -46.0641 -175.0482 -176.0569 1.6472 4.3477 -177.9481 -93.2234 -1.5422 87.1868 178.8679 139.0948 -40.7218 -38.263 141.9204 -14.6377 117.3354 -133.7485 -1.7754 179.755 0.2499 -0.4299 -179.935 179.5305 -0.0497 -0.2851 -179.8652 0.731 -179.7069 -179.7696 -0.2075 0.7084 -179.7551 -179.7148 -0.1783 -0.3145 179.6782 -179.8731 0.1196 -0.4124 179.5949 -179.9453 0.062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. saddle point Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05466 0.00290 0.00373 0.00585 0.00717 0.00763 0.00984 0.01128 0.01340 0.01420 0.01728 0.01772 0.01819 0.01886 0.01948 0.02197 0.02424 0.02502 0.02536 0.02602 0.02808 0.03007 0.03034 0.03068 0.03344 0.03626 0.03736 0.03821 0.04001 0.04217 0.05034 0.05110 0.05443 0.05640 0.06609 0.07362 0.08098 0.08290 0.08508 0.10454 0.10783 0.11026 0.11296 0.11926 0.12260 0.13253 0.13637 0.15547 0.16785 0.17952 0.18590 0.18922 0.18980 0.19124 0.20024 0.20258 0.20428 0.20870 0.22035 0.23353 0.25110 0.25553 0.26158 0.27249 0.29206 0.29848 0.32669 0.33085 0.34331 0.34589 0.34938 0.35055 0.35464 0.35725 0.36017 0.36156 0.36539 0.36608 0.36773 0.36818 0.36982 0.37130 0.37302 0.38373 0.39781 0.39846 0.43144 0.44002 0.47435 0.49587 0.49787 0.53118 0.53700 0.89269 0.91308 0.93327 R10 D64 D66 R26 A48 1 0.73921 0.18635 0.17060 -0.16116 0.13368 D72 D82 A45 A44 D59 1 2 0.00028333 0.00000004 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.28511 2.51895 2.75945 2.68774 2.06855 2.07677 2.07584 2.83639 2.78641 4.46122 2.06996 2.92347 2.07888 2.06630 2.99081 2.74256 2.07663 2.08092 2.62145 2.26927 2.65607 2.66325 2.27485 2.63660 2.68356 2.54129 2.64101 2.64127 2.63321 2.05803 2.63256 2.05928 2.63589 2.06201 2.63620 2.06199 2.06184 2.17014 2.15922 1.95377 2.01907 1.85677 1.92381 1.93476 1.92149 1.92303 1.90379 2.35874 2.29089 1.61408 1.62591 1.37922 1.58642 2.06237 1.46999 1.95418 2.06420 1.94018 1.92891 2.12205 1.52436 1.88562 2.08972 1.95936 1.82461 1.46342 2.09014 1.95425 2.10172 1.87113 1.93417 2.26181 1.81359 2.20777 2.20862 1.87851 2.19602 1.90645 2.17975 2.19673 2.23952 1.48463 1.85471 2.11530 1.96859 1.96745 2.09163 2.08623 2.10532 2.08260 2.09348 2.10709 2.08410 2.09420 2.10487 2.10289 2.08279 2.09748 2.10155 2.08380 2.09781 2.08980 2.09681 2.09658 -0.08498 3.04549 3.05115 0.07938 1.70902 -0.07940 -3.05116 -1.42153 3.13837 -1.06197 1.04765 -0.47869 -2.55679 1.80966 2.53531 0.45720 -1.45953 0.95927 -1.11883 -3.03557 2.57543 0.45194 -1.85590 -0.44649 -2.56998 1.40536 0.93330 -1.19020 2.78515 -0.98707 -2.85218 2.92956 1.06445 1.30565 -0.55946 -2.58191 -0.42365 1.39903 1.62495 -2.49998 -0.67730 -0.63900 1.51925 -2.94125 0.43207 2.54455 -1.50757 2.61825 -1.55245 0.67861 -1.45202 0.66047 2.89153 -2.89173 -0.48136 1.00451 -2.86830 -1.28688 1.12349 3.06263 -0.05564 -0.08108 3.08384 2.49393 0.08313 -0.64969 -3.06049 -3.09527 0.02271 0.05475 -3.11045 -1.68994 -0.00256 1.46000 -3.13581 2.43162 -0.70778 -0.68280 2.46099 -0.28134 2.19242 -2.52476 -0.05101 3.13690 0.00257 -0.00691 -3.14124 3.13310 -0.00189 -0.00629 -3.14127 0.01319 -3.13632 -3.13572 -0.00205 0.01337 -3.13637 -3.13487 -0.00143 -0.00623 3.13543 -3.13984 0.00183 -0.00719 3.13433 -3.14057 0.00095 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 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-0.00042 -0.00045 -0.00003 -0.00004 -0.00007 -0.00002 -0.00002 -0.00005 0.00038 0.00038 0.00047 0.00003 0.00003 0.00012 0.00004 0.00004 0.00013 -0.00006 -0.00008 -0.00003 -0.00005 0.00002 0.00000 -0.00009 0.00002 -0.00004 -0.00013 -0.00002 -0.00008 -0.00011 -0.00000 -0.00006 -0.00002 0.00004 0.00003 0.00004 0.00011 0.00010 0.00004 0.00010 0.00010 -0.00007 -0.00002 -0.00005 -0.00000 -0.00011 -0.00006 -0.00000 -0.00008 -0.00002 -0.00009 0.00009 0.00004 0.00007 0.00002 -0.00003 0.00004 -0.00001 0.00007 -0.00004 0.00003 -0.00002 0.00005 0.00009 0.00007 0.00000 -0.00001 0.00003 0.00007 -0.00009 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 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 2.28511 2.51896 2.75942 2.68774 2.06855 2.07677 2.07584 2.83639 2.78645 4.46106 2.06997 2.92345 2.07889 2.06629 2.99071 2.74258 2.07663 2.08092 2.62145 2.26927 2.65606 2.66323 2.27485 2.63664 2.68356 2.54128 2.64101 2.64127 2.63321 2.05803 2.63256 2.05928 2.63589 2.06201 2.63620 2.06199 2.06184 2.17013 2.15923 1.95377 2.01908 1.85677 1.92382 1.93476 1.92149 1.92303 1.90379 2.35877 2.29097 1.61435 1.62585 1.37923 1.58639 2.06239 1.47002 1.95415 2.06419 1.94016 1.92893 2.12208 1.52436 1.88556 2.08980 1.95934 1.82457 1.46347 2.09017 1.95418 2.10169 1.87120 1.93413 2.26181 1.81360 2.20778 2.20862 1.87852 2.19601 1.90645 2.17975 2.19672 2.23962 1.48467 1.85469 2.11531 1.96860 1.96746 2.09163 2.08623 2.10532 2.08260 2.09348 2.10708 2.08410 2.09420 2.10487 2.10289 2.08279 2.09748 2.10155 2.08380 2.09781 2.08980 2.09681 2.09658 -0.08486 3.04560 3.05157 0.07932 1.70915 -0.07897 -3.05122 -1.42139 3.13836 -1.06198 1.04765 -0.47910 -2.55721 1.80921 2.53527 0.45716 -1.45960 0.95926 -1.11885 -3.03562 2.57581 0.45231 -1.85543 -0.44646 -2.56996 1.40549 0.93333 -1.19016 2.78528 -0.98713 -2.85227 2.92953 1.06440 1.30568 -0.55946 -2.58200 -0.42364 1.39900 1.62482 -2.50001 -0.67737 -0.63911 1.51925 -2.94131 0.43205 2.54460 -1.50754 2.61829 -1.55234 0.67871 -1.45198 0.66057 2.89162 -2.89181 -0.48138 1.00446 -2.86831 -1.28699 1.12343 3.06262 -0.05572 -0.08110 3.08375 2.49401 0.08316 -0.64962 -3.06047 -3.09530 0.02275 0.05474 -3.11038 -1.68999 -0.00254 1.45998 -3.13575 2.43171 -0.70771 -0.68279 2.46098 -0.28131 2.19249 -2.52485 -0.05105 3.13688 0.00255 -0.00691 -3.14124 3.13311 -0.00188 -0.00629 -3.14127 0.01319 -3.13632 -3.13572 -0.00205 0.01337 -3.13637 -3.13487 -0.00143 -0.00623 3.13543 -3.13984 0.00183 -0.00719 3.13433 -3.14057 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001754 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.557947e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2092 1.333 1.4602 1.4223 1.0946 1.099 1.0985 1.501 1.4745 2.3608 1.0954 1.547 1.1001 1.0934 1.5827 1.4513 1.0989 1.1012 1.3872 1.2008 1.4055 1.4093 1.2038 1.3952 1.4201 1.3448 1.3976 1.3977 1.3934 1.0891 1.3931 1.0897 1.3949 1.0912 1.395 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.3398 123.7142 111.9427 115.6842 106.3849 110.226 110.8536 110.0935 110.1817 109.0792 135.1459 131.2585 92.4802 93.1578 79.0236 90.8953 118.165 84.2241 111.9662 118.27 111.1641 110.5187 121.5844 87.3396 108.0383 119.7322 112.263 104.5426 83.8476 119.7563 111.97 120.4197 107.208 110.8197 129.5924 103.9113 126.4962 126.5444 107.6309 125.8228 109.2316 124.8904 125.8631 128.3152 85.0632 106.267 121.1978 112.7917 112.7268 119.8417 119.5322 120.626 119.3242 119.9473 120.7271 119.41 119.9887 120.6002 120.4867 119.3351 120.1766 120.4097 119.3929 120.1958 119.7367 120.1383 120.125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -4.869 174.4935 174.8178 4.5483 97.9194 -4.5494 -174.8188 -81.4478 179.8153 -60.8466 60.0258 -27.4269 -146.4935 103.6857 145.2624 26.1959 -83.6249 54.9622 -64.1043 -173.9252 147.5614 25.8941 -106.3353 -25.5818 -147.2491 80.5215 53.4739 -68.1934 159.5771 -56.5551 -163.4181 167.8515 60.9885 74.8084 -32.0547 -147.9323 -24.2735 80.1586 93.1027 -143.2384 -38.8063 -36.6121 87.0467 -168.5212 24.7558 145.7922 -86.3773 150.0146 -88.949 38.8814 -83.1945 37.8419 165.6723 -165.6841 -27.5798 57.5541 -164.3416 -73.7328 64.3714 175.4755 -3.1879 -4.6457 176.6909 142.8915 4.7628 -37.2247 -175.3534 -177.346 1.3012 3.1369 -178.2158 -96.8265 -0.1469 83.6519 -179.6684 139.3214 -40.553 -39.1214 141.0043 -16.1195 125.6162 -144.6582 -2.9225 179.731 0.147 -0.3961 -179.98 179.5132 -0.1084 -0.3601 -179.9817 0.756 -179.698 -179.6634 -0.1173 0.7658 -179.7009 -179.615 -0.0817 -0.3572 179.6469 -179.8994 0.1047 -0.4121 179.5838 -179.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999996 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6.750095 7.627171 3.015871 3.681681 2.434520 4.206298 3.042256 4.625177 4.282438 1.397699 2.428366 0.000000 7.209435 6.801931 7.986092 8.255212 9.044999 7.419947 8.735965 7.251987 7.996286 8.191482 7.051058 7.561640 6.847626 5.989183 7.769320 8.981487 4.829423 4.404283 3.708299 4.258906 5.164778 5.719177 5.885455 2.408805 1.393436 2.792071 0.000000 5.138781 4.686853 5.908464 6.132105 6.971504 5.324432 6.578293 5.384624 6.311425 6.520743 5.628655 6.366650 5.225212 4.433089 6.203257 7.302175 3.902079 2.801640 2.663495 2.506395 4.628610 4.087885 4.563722 2.158435 1.089061 3.412736 2.162981 0.000000 8.082399 7.977011 8.836187 9.406404 10.106918 8.711010 10.033385 7.708318 8.049913 8.202237 6.854799 7.051933 7.096453 6.388950 7.957680 8.985401 4.370991 4.865614 3.706260 5.177685 4.285125 5.932915 5.657433 2.409680 2.793779 1.393092 2.412888 3.882813 0.000000 7.091023 7.282915 7.773366 8.593653 9.209463 8.090641 9.313346 6.422859 6.435584 6.543822 5.185317 5.228712 5.798890 5.350773 6.629473 7.316318 2.781602 3.930268 2.658407 4.656769 2.581963 4.597323 4.018850 2.159549 3.413617 1.089725 3.881775 4.308657 2.161886 0.000000 8.216393 7.923233 8.991671 9.380476 10.130478 8.584741 9.924508 8.066694 8.629592 8.807104 7.534421 7.875994 7.530755 6.708683 8.415522 9.595530 5.124978 5.161496 4.205725 5.203247 5.207376 6.396303 6.341194 2.785653 2.420632 2.419541 1.394855 3.410921 1.395015 3.409916 0.000000 7.601981 7.050212 8.369149 8.476943 9.288099 7.579827 8.871071 7.818351 8.695845 8.903034 7.842357 8.422670 7.482283 6.578971 8.386906 9.676525 5.753171 5.087549 4.585241 4.744534 6.140608 6.428506 6.723881 3.395986 2.149913 3.883232 1.091169 2.484520 3.403986 4.972926 2.160188 0.000000 9.034848 8.984460 9.776185 10.399857 11.071266 9.727970 11.053337 8.562723 8.783747 8.920370 7.525468 7.592494 7.886007 7.220111 8.697306 9.683139 5.056576 5.789157 4.582133 6.163144 4.782138 6.765211 6.364719 3.396981 3.884930 2.150217 3.404080 4.973952 1.091159 2.483379 2.160528 4.308863 0.000000 9.248555 8.899392 10.026668 10.358503 11.110274 9.525972 10.876879 9.133572 9.717414 9.897252 8.608197 8.922875 8.575354 7.720743 9.435694 10.677821 6.193349 6.230423 5.296802 6.202009 6.205088 7.481812 7.427360 3.876731 3.408630 3.407681 2.159705 4.312243 2.159708 4.311131 1.091078 2.491168 2.491420 0.000000 0.6355899 0.2038183 0.1701529 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= 377 377 377 377 377 MxSgAt= 34 MxSgA2= 34. 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. 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= 376 376 376 376 376 MxSgAt= 34 MxSgA2= 34. 1 0.3599 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10287 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203477976. 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= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 3.82D+02 1.17D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 4.07D+01 1.04D+00. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 1.23D+00 2.45D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 2.64D-02 2.38D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 3.26D-04 2.36D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 3.39D-06 1.96D-04. 99 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.38D-08 1.41D-05. 54 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.47D-10 1.06D-06. 6 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 8.50D-13 8.59D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 5.53D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.228 -21.070 240.806 -59.769 -2.553 186.738 276.019 -1.406 245.125 -16.525 -9.409 184.606 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.02772 0.02409 0.00131 -0.00071 -0.00001 0.00067 0.00040 0.08001 -0.01923 0.00179 0.05738 0.00121 -0.02701 0.00260 0.01003 0.00904 0.00603 0.02434 0.00816 -0.03556 -0.01303 -0.04953 -0.04970 -0.00078 0.00021 0.00063 -0.00027 -0.00002 -0.00015 -0.00002 0.00025 0.00001 0.00001 -0.00002 -15.58338 -7.30312 -0.39615 -0.40096 -0.01270 1.48813 0.89061 44.97166 -10.80831 3.99373 32.25535 2.70162 -15.18482 5.80467 22.41222 20.19378 3.38816 13.67865 1.31860 10.77839 3.95015 -8.00177 -8.02843 -0.43603 0.11981 0.35383 -0.14973 -0.04732 -0.08547 -0.05340 0.13997 0.02828 0.03045 -0.05009 -5.56054 -2.60593 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7 8 8 7 7 6 6 6 6 1 6 1 6 1 1 1 0.000424532 0.010622979 0.001277494 0.001429157 -0.003062505 0.001195121 -0.001313798 -0.001999290 -0.002077631 0.000204573 0.000771617 0.000175344 -0.000048246 -0.000111677 -0.000058714 -0.000088782 -0.000246763 -0.000014755 -0.000012609 -0.000136812 -0.000045883 -0.011574551 -0.030950148 -0.003939826 0.001401525 -0.001006678 -0.000023844 0.000382163 0.000487051 -0.000478120 0.027096149 0.010532476 -0.015161746 0.000867223 0.000077551 -0.001252533 0.002298496 0.006114404 -0.001406582 0.000855163 0.000578317 -0.000527799 0.000151078 -0.001205553 0.001293739 0.000049975 -0.000026650 -0.000304277 0.005987308 0.000170441 0.001008251 0.007470046 -0.002053414 -0.000811558 -0.001296132 -0.000231133 0.000167812 -0.001395584 0.002906549 -0.000032187 -0.002360203 -0.002112723 -0.001346441 -0.009560238 0.010826486 0.010355165 -0.021665636 0.000374949 0.011689570 0.001107578 -0.000477853 0.000381881 -0.000168134 0.000191995 -0.000105347 -0.000240364 0.000038854 -0.000032278 0.000023235 -0.000029890 0.000003784 0.000082497 -0.000095996 0.000175106 0.000001540 -0.000022049 -0.000008190 0.000103392 0.000010122 -0.000047844 -0.000120036 0.000035831 -0.000027251 -0.000030599 0.000022070 -0.000017122 -0.000038207 0.000001834 -0.000000595 -0.000022510 0.000005610 -0.000002745 0.030950148 0.005791575 (Enter /home/kwy/g16/l716.exe) 0.4345 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5429 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5327 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5345 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5355 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1005.25751367259 -1005.25751478889 -0.000001116296 -1005.25751484531 -0.000000056420 -1005.25751484959 -0.000000004283 -1005.25751485091 -0.000000001319 -1005.25751485116 -0.000000000252 -1005.25751485131 -0.000000000146 -1005.25751485139 -0.000000000085 -1005.25751485146 -0.000000000069 -1005.25751485150 -0.000000000032 -1005.25751485151 -0.000000000015 -1005.25751485152 -0.000000000011 -1005.25751485 12 0.5357 9.960333664532e+02 -5.721301196394e+03 2.030299419141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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. 0.5357 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 269.978 3.683 244.457 -10.078 -9.832 172.691 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.03633 0.03192 0.00069 -0.00097 -0.00000 0.00083 0.00053 0.11431 -0.02714 0.00223 0.04401 -0.00012 -0.03674 0.00387 0.01187 0.01084 0.00892 0.03063 0.01277 -0.04222 -0.02031 -0.02834 -0.06055 -0.00112 0.00050 0.00094 -0.00039 -0.00004 -0.00028 -0.00004 0.00042 0.00002 0.00002 -0.00004 -20.42312 -9.67617 -0.20965 -0.54711 -0.00706 1.84472 1.17786 64.25139 -15.25724 4.97821 24.74053 -0.27670 -20.65158 8.64790 26.53867 24.23657 5.01644 17.21475 2.06277 12.79782 6.15486 -4.57869 -9.78175 -0.63156 0.27895 0.52667 -0.21988 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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 27 28 29 30 31 32 33 34 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "TS2_cyclization_stable.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2092 1.333 1.4602 1.4223 1.0946 1.099 1.0985 1.501 1.4745 2.3608 1.0954 1.547 1.1001 1.0934 1.5827 1.4513 1.0989 1.1012 1.3872 1.2008 1.4055 1.4093 1.2038 1.3952 1.4201 1.3448 1.3976 1.3977 1.3934 1.0891 1.3931 1.0897 1.3949 1.0912 1.395 1.0912 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.3398 123.7142 111.9427 115.6842 106.3849 110.226 110.8536 110.0935 110.1817 109.0792 135.1459 131.2585 92.4802 93.1578 79.0236 90.8953 118.165 84.2241 111.9662 118.27 111.1641 110.5187 121.5844 87.3396 108.0383 119.7322 112.263 104.5426 83.8476 119.7563 111.97 120.4197 107.208 110.8197 129.5924 103.9113 126.4962 126.5444 107.6309 125.8228 109.2316 124.8904 125.8631 128.3152 85.0632 106.267 121.1978 112.7917 112.7268 119.8417 119.5322 120.626 119.3242 119.9473 120.7271 119.41 119.9887 120.6002 120.4867 119.3351 120.1766 120.4097 119.3929 120.1958 119.7367 120.1383 120.125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -4.869 174.4935 174.8178 4.5483 97.9194 -4.5494 -174.8188 -81.4478 179.8153 -60.8466 60.0258 -27.4269 -146.4935 103.6857 145.2624 26.1959 -83.6249 54.9622 -64.1043 -173.9252 147.5614 25.8941 -106.3353 -25.5818 -147.2491 80.5215 53.4739 -68.1934 159.5771 -56.5551 -163.4181 167.8515 60.9885 74.8084 -32.0547 -147.9323 -24.2735 80.1586 93.1027 -143.2384 -38.8063 -36.6121 87.0467 -168.5212 24.7558 145.7922 -86.3773 150.0146 -88.949 38.8814 -83.1945 37.8419 165.6723 -165.6841 -27.5798 57.5541 -164.3416 -73.7328 64.3714 175.4755 -3.1879 -4.6457 176.6909 142.8915 4.7628 -37.2247 -175.3534 -177.346 1.3012 3.1369 -178.2158 -96.8265 -0.1469 83.6519 -179.6684 139.3214 -40.553 -39.1214 141.0043 -16.1195 125.6162 -144.6582 -2.9225 179.731 0.147 -0.3961 -179.98 179.5132 -0.1084 -0.3601 -179.9817 0.756 -179.698 -179.6634 -0.1173 0.7658 -179.7009 -179.615 -0.0817 -0.3572 179.6469 -179.8994 0.1047 -0.4121 179.5838 -179.9417 0.0542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.05503 0.00321 0.00395 0.00632 0.00722 0.00751 0.00906 0.01108 0.01308 0.01451 0.01746 0.01798 0.01817 0.01919 0.01948 0.02112 0.02424 0.02433 0.02487 0.02614 0.02820 0.02949 0.03038 0.03064 0.03458 0.03725 0.03823 0.03981 0.04038 0.04209 0.04930 0.05066 0.05194 0.05585 0.06380 0.07120 0.08091 0.08296 0.08466 0.10476 0.11038 0.11288 0.11904 0.11946 0.12261 0.13233 0.14331 0.15968 0.16830 0.17887 0.18595 0.18827 0.18957 0.19074 0.19862 0.20006 0.20446 0.21752 0.22638 0.24743 0.25647 0.25759 0.26523 0.27687 0.28876 0.29334 0.31328 0.32046 0.34232 0.34453 0.34786 0.34929 0.34977 0.35702 0.35899 0.36106 0.36516 0.36611 0.36717 0.36837 0.37073 0.37361 0.38312 0.39400 0.39786 0.39944 0.43104 0.43860 0.47335 0.49628 0.49801 0.51901 0.53717 0.90427 0.91519 0.93113 R10 D64 D66 R26 A44 1 0.75223 0.19079 0.17470 -0.14987 0.14894 A48 D82 A45 D72 D81 Angle between quadratic step and forces= 73.13 degrees. 1 2 0.00029346 0.00000005 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.28511 2.51895 2.75945 2.68774 2.06855 2.07677 2.07584 2.83639 2.78641 4.46122 2.06996 2.92347 2.07888 2.06630 2.99081 2.74256 2.07663 2.08092 2.62145 2.26927 2.65607 2.66325 2.27485 2.63660 2.68356 2.54129 2.64101 2.64127 2.63321 2.05803 2.63256 2.05928 2.63589 2.06201 2.63620 2.06199 2.06184 2.17014 2.15922 1.95377 2.01907 1.85677 1.92381 1.93476 1.92149 1.92303 1.90379 2.35874 2.29089 1.61408 1.62591 1.37922 1.58642 2.06237 1.46999 1.95418 2.06420 1.94018 1.92891 2.12205 1.52436 1.88562 2.08972 1.95936 1.82461 1.46342 2.09014 1.95425 2.10172 1.87113 1.93417 2.26181 1.81359 2.20777 2.20862 1.87851 2.19602 1.90645 2.17975 2.19673 2.23952 1.48463 1.85471 2.11530 1.96859 1.96745 2.09163 2.08623 2.10532 2.08260 2.09348 2.10709 2.08410 2.09420 2.10487 2.10289 2.08279 2.09748 2.10155 2.08380 2.09781 2.08980 2.09681 2.09658 -0.08498 3.04549 3.05115 0.07938 1.70902 -0.07940 -3.05116 -1.42153 3.13837 -1.06197 1.04765 -0.47869 -2.55679 1.80966 2.53531 0.45720 -1.45953 0.95927 -1.11883 -3.03557 2.57543 0.45194 -1.85590 -0.44649 -2.56998 1.40536 0.93330 -1.19020 2.78515 -0.98707 -2.85218 2.92956 1.06445 1.30565 -0.55946 -2.58191 -0.42365 1.39903 1.62495 -2.49998 -0.67730 -0.63900 1.51925 -2.94125 0.43207 2.54455 -1.50757 2.61825 -1.55245 0.67861 -1.45202 0.66047 2.89153 -2.89173 -0.48136 1.00451 -2.86830 -1.28688 1.12349 3.06263 -0.05564 -0.08108 3.08384 2.49393 0.08313 -0.64969 -3.06049 -3.09527 0.02271 0.05475 -3.11045 -1.68994 -0.00256 1.46000 -3.13581 2.43162 -0.70778 -0.68280 2.46099 -0.28134 2.19242 -2.52476 -0.05101 3.13690 0.00257 -0.00691 -3.14124 3.13310 -0.00189 -0.00629 -3.14127 0.01319 -3.13632 -3.13572 -0.00205 0.01337 -3.13637 -3.13487 -0.00143 -0.00623 3.13543 -3.13984 0.00183 -0.00719 3.13433 -3.14057 0.00095 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00010 0.00008 0.00050 -0.00003 0.00019 0.00052 -0.00001 0.00021 -0.00000 -0.00000 0.00000 -0.00045 -0.00046 -0.00049 -0.00004 -0.00005 -0.00009 -0.00002 -0.00003 -0.00007 0.00041 0.00041 0.00052 0.00003 0.00003 0.00014 0.00004 0.00004 0.00015 -0.00006 -0.00009 -0.00003 -0.00006 0.00003 0.00001 -0.00011 0.00002 -0.00004 -0.00016 -0.00003 -0.00009 -0.00014 -0.00001 -0.00007 -0.00003 0.00005 0.00004 0.00005 0.00013 0.00012 0.00005 0.00013 0.00012 -0.00009 -0.00003 -0.00006 -0.00000 -0.00013 -0.00007 -0.00000 -0.00008 -0.00002 -0.00010 0.00010 0.00005 0.00009 0.00003 -0.00004 0.00005 -0.00001 0.00008 -0.00006 0.00003 -0.00003 0.00006 0.00011 0.00009 0.00001 -0.00000 0.00003 0.00009 -0.00011 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -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 2.28511 2.51896 2.75941 2.68773 2.06855 2.07677 2.07584 2.83639 2.78646 4.46102 2.06997 2.92345 2.07889 2.06629 2.99069 2.74258 2.07663 2.08093 2.62145 2.26927 2.65606 2.66322 2.27485 2.63664 2.68356 2.54128 2.64101 2.64127 2.63321 2.05803 2.63256 2.05928 2.63589 2.06201 2.63620 2.06199 2.06184 2.17013 2.15923 1.95377 2.01908 1.85677 1.92382 1.93476 1.92149 1.92303 1.90379 2.35878 2.29097 1.61438 1.62584 1.37923 1.58639 2.06239 1.47003 1.95414 2.06418 1.94016 1.92893 2.12209 1.52436 1.88555 2.08982 1.95934 1.82456 1.46348 2.09018 1.95416 2.10169 1.87121 1.93413 2.26181 1.81360 2.20778 2.20862 1.87852 2.19601 1.90645 2.17975 2.19673 2.23964 1.48468 1.85469 2.11532 1.96860 1.96746 2.09164 2.08623 2.10532 2.08260 2.09348 2.10708 2.08410 2.09420 2.10487 2.10289 2.08279 2.09748 2.10155 2.08380 2.09781 2.08980 2.09681 2.09658 -0.08488 3.04556 3.05165 0.07935 1.70921 -0.07888 -3.05118 -1.42132 3.13837 -1.06198 1.04765 -0.47914 -2.55725 1.80916 2.53527 0.45716 -1.45962 0.95925 -1.11886 -3.03563 2.57585 0.45235 -1.85538 -0.44645 -2.56995 1.40551 0.93334 -1.19016 2.78530 -0.98713 -2.85227 2.92953 1.06439 1.30569 -0.55945 -2.58202 -0.42363 1.39899 1.62479 -2.50001 -0.67739 -0.63914 1.51924 -2.94132 0.43205 2.54461 -1.50753 2.61830 -1.55232 0.67873 -1.45197 0.66059 2.89165 -2.89182 -0.48139 1.00445 -2.86830 -1.28701 1.12342 3.06262 -0.05572 -0.08110 3.08374 2.49403 0.08317 -0.64961 -3.06047 -3.09531 0.02276 0.05474 -3.11038 -1.69000 -0.00253 1.45998 -3.13574 2.43173 -0.70769 -0.68278 2.46099 -0.28131 2.19250 -2.52487 -0.05106 3.13688 0.00255 -0.00691 -3.14124 3.13311 -0.00188 -0.00629 -3.14128 0.01319 -3.13632 -3.13572 -0.00205 0.01337 -3.13637 -3.13487 -0.00143 -0.00623 3.13543 -3.13984 0.00183 -0.00719 3.13433 -3.14057 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001794 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.401175e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 22 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2092 1.333 1.4602 1.4223 1.0946 1.099 1.0985 1.501 1.4745 2.3608 1.0954 1.547 1.1001 1.0934 1.5827 1.4513 1.0989 1.1012 1.3872 1.2008 1.4055 1.4093 1.2038 1.3952 1.4201 1.3448 1.3976 1.3977 1.3934 1.0891 1.3931 1.0897 1.3949 1.0912 1.395 1.0912 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 3 1 3 3 3 5 5 6 1 1 1 9 9 13 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 19 19 21 19 19 20 17 17 18 8 8 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 1 1 1 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 22 13 22 22 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 18 23 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 124.3398 123.7142 111.9427 115.6842 106.3849 110.226 110.8536 110.0935 110.1817 109.0792 135.1459 131.2585 92.4802 93.1578 79.0236 90.8953 118.165 84.2241 111.9662 118.27 111.1641 110.5187 121.5844 87.3396 108.0383 119.7322 112.263 104.5426 83.8476 119.7563 111.97 120.4197 107.208 110.8197 129.5924 103.9113 126.4962 126.5444 107.6309 125.8228 109.2316 124.8904 125.8631 128.3152 85.0632 106.267 121.1978 112.7917 112.7268 119.8417 119.5322 120.626 119.3242 119.9473 120.7271 119.41 119.9887 120.6002 120.4867 119.3351 120.1766 120.4097 119.3929 120.1958 119.7367 120.1383 120.125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 8 2 2 2 3 3 3 1 1 1 1 1 1 13 13 13 22 22 22 1 1 1 9 9 9 22 22 22 1 1 9 9 13 13 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 19 20 20 17 17 18 18 8 8 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 22 9 13 22 5 6 7 10 11 16 10 11 16 10 11 16 11 14 15 11 14 15 11 14 15 18 23 18 23 18 23 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 8 23 8 23 25 26 25 26 11 17 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -4.869 174.4935 174.8178 4.5483 97.9194 -4.5494 -174.8188 -81.4478 179.8153 -60.8466 60.0258 -27.4269 -146.4935 103.6857 145.2624 26.1959 -83.6249 54.9622 -64.1043 -173.9252 147.5614 25.8941 -106.3353 -25.5818 -147.2491 80.5215 53.4739 -68.1934 159.5771 -56.5551 -163.4181 167.8515 60.9885 74.8084 -32.0547 -147.9323 -24.2735 80.1586 93.1027 -143.2384 -38.8063 -36.6121 87.0467 -168.5212 24.7558 145.7922 -86.3773 150.0146 -88.949 38.8814 -83.1945 37.8419 165.6723 -165.6841 -27.5798 57.5541 -164.3416 -73.7328 64.3714 175.4755 -3.1879 -4.6457 176.6909 142.8915 4.7628 -37.2247 -175.3534 -177.346 1.3012 3.1369 -178.2158 -96.8265 -0.1469 83.6519 -179.6684 139.3214 -40.553 -39.1214 141.0043 -16.1195 125.6162 -144.6582 -2.9225 179.731 0.147 -0.3961 -179.98 179.5132 -0.1084 -0.3601 -179.9817 0.756 -179.698 -179.6634 -0.1173 0.7658 -179.7009 -179.615 -0.0817 -0.3572 179.6469 -179.8994 0.1047 -0.4121 179.5838 -179.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.209230 0.000000 1.332972 2.248901 0.000000 2.333046 2.648482 1.422290 0.000000 3.224832 3.714295 2.024718 1.094632 0.000000 2.638885 2.679596 2.076401 1.098979 1.797929 0.000000 2.642306 2.619086 2.083731 1.098489 1.798493 1.789874 0.000000 1.460237 2.356842 2.315989 3.627531 4.338000 3.954930 4.019820 0.000000 2.737265 3.803197 3.028959 4.444903 4.866065 4.869954 5.005278 1.500951 0.000000 3.090217 4.250738 2.947003 4.276548 4.485827 4.682960 5.017605 2.237137 1.095377 0.000000 3.426340 4.192999 4.110186 5.453538 6.032453 5.639795 5.998574 2.044210 1.547032 2.279992 0.000000 4.480605 5.221326 5.144220 6.512980 7.051087 6.727730 7.042188 3.054641 2.315352 2.976141 1.093437 0.000000 2.673249 3.106621 3.751833 4.980565 5.770146 5.173029 5.272898 1.474507 2.161215 3.137427 1.582667 2.327436 0.000000 3.021333 3.059302 4.252589 5.297249 6.199000 5.295540 5.535452 2.233866 3.159422 4.029914 2.339583 2.992696 1.098906 0.000000 3.316288 3.709391 4.350698 5.595895 6.359464 5.936231 5.742989 2.145150 2.581164 3.668912 2.179127 2.541475 1.101174 1.811181 0.000000 3.359655 4.392932 3.597418 5.003344 5.358728 5.597488 5.419495 2.167570 1.100098 1.811130 2.190112 2.581689 2.617181 3.711874 2.565890 0.000000 4.546520 4.903214 5.324938 6.354878 7.026625 6.093709 7.002280 3.688099 3.755479 4.067470 2.488989 2.809069 3.065979 2.826555 3.957219 4.632463 0.000000 3.519064 3.776891 4.024033 4.683426 5.329558 4.168446 5.440124 3.406495 3.894500 3.872634 3.433329 4.277143 3.616787 3.387987 4.716873 4.976040 2.280023 0.000000 4.507645 4.666903 5.222445 5.990514 6.686836 5.504450 6.666790 4.077079 4.451437 4.609147 3.496366 4.062791 3.760350 3.316249 4.785555 5.456440 1.387212 1.409333 0.000000 3.761357 3.827795 4.078706 4.365475 4.983213 3.615239 5.130008 4.084366 4.736108 4.600654 4.518587 5.427118 4.522928 4.237141 5.614698 5.815049 3.442946 1.203801 2.335759 0.000000 5.504420 5.818561 6.364116 7.454635 8.145193 7.237528 8.044717 4.493940 4.443497 4.873520 2.968195 2.859133 3.555048 3.263602 4.210329 5.145037 1.200847 3.453912 2.343017 4.582306 0.000000 2.829121 3.495312 3.235720 4.232437 4.792484 4.042523 5.024949 2.360778 2.544949 2.488792 2.329561 3.266884 2.802896 3.006556 3.851256 3.640707 2.290081 1.395230 2.263633 2.315567 3.438508 0.000000 3.605270 4.256444 4.211284 5.375514 5.951701 5.293606 6.075155 2.614445 2.426943 2.662054 1.451301 2.122335 2.400964 2.652623 3.333059 3.380328 1.405534 2.192325 2.199411 3.357438 2.329227 1.344793 0.000000 5.681769 5.625766 6.433461 7.035371 7.764131 6.400557 7.662205 5.387086 5.857874 6.025271 4.828662 5.285489 4.955939 4.304219 5.927182 6.845208 2.488901 2.519491 1.420077 2.963882 2.975049 3.639766 3.581856 0.000000 5.859450 5.536434 6.635587 6.990992 7.786289 6.218468 7.508192 5.877916 6.623693 6.819040 5.745039 6.336647 5.549159 4.754004 6.517892 7.619766 3.649488 3.045687 2.438225 3.002578 4.192198 4.347689 4.580189 1.397562 0.000000 6.912735 6.939931 7.642441 8.324573 9.001657 7.718749 8.992498 6.438622 6.690407 6.831154 5.504592 5.719606 5.861343 5.259199 6.750095 7.627171 3.015871 3.681681 2.434520 4.206298 3.042256 4.625177 4.282438 1.397699 2.428366 0.000000 7.209435 6.801931 7.986092 8.255212 9.044999 7.419947 8.735965 7.251987 7.996286 8.191482 7.051058 7.561640 6.847626 5.989183 7.769320 8.981487 4.829423 4.404283 3.708299 4.258906 5.164778 5.719177 5.885455 2.408805 1.393436 2.792071 0.000000 5.138781 4.686853 5.908464 6.132105 6.971504 5.324432 6.578293 5.384624 6.311425 6.520743 5.628655 6.366650 5.225212 4.433089 6.203257 7.302175 3.902079 2.801640 2.663495 2.506395 4.628610 4.087885 4.563722 2.158435 1.089061 3.412736 2.162981 0.000000 8.082399 7.977011 8.836187 9.406404 10.106918 8.711010 10.033385 7.708318 8.049913 8.202237 6.854799 7.051933 7.096453 6.388950 7.957680 8.985401 4.370991 4.865614 3.706260 5.177685 4.285125 5.932915 5.657433 2.409680 2.793779 1.393092 2.412888 3.882813 0.000000 7.091023 7.282915 7.773366 8.593653 9.209463 8.090641 9.313346 6.422859 6.435584 6.543822 5.185317 5.228712 5.798890 5.350773 6.629473 7.316318 2.781602 3.930268 2.658407 4.656769 2.581963 4.597323 4.018850 2.159549 3.413617 1.089725 3.881775 4.308657 2.161886 0.000000 8.216393 7.923233 8.991671 9.380476 10.130478 8.584741 9.924508 8.066694 8.629592 8.807104 7.534421 7.875994 7.530755 6.708683 8.415522 9.595530 5.124978 5.161496 4.205725 5.203247 5.207376 6.396303 6.341194 2.785653 2.420632 2.419541 1.394855 3.410921 1.395015 3.409916 0.000000 7.601981 7.050212 8.369149 8.476943 9.288099 7.579827 8.871071 7.818351 8.695845 8.903034 7.842357 8.422670 7.482283 6.578971 8.386906 9.676525 5.753171 5.087549 4.585241 4.744534 6.140608 6.428506 6.723881 3.395986 2.149913 3.883232 1.091169 2.484520 3.403986 4.972926 2.160188 0.000000 9.034848 8.984460 9.776185 10.399857 11.071266 9.727970 11.053337 8.562723 8.783747 8.920370 7.525468 7.592494 7.886007 7.220111 8.697306 9.683139 5.056576 5.789157 4.582133 6.163144 4.782138 6.765211 6.364719 3.396981 3.884930 2.150217 3.404080 4.973952 1.091159 2.483379 2.160528 4.308863 0.000000 9.248555 8.899392 10.026668 10.358503 11.110274 9.525972 10.876879 9.133572 9.717414 9.897252 8.608197 8.922875 8.575354 7.720743 9.435694 10.677821 6.193349 6.230423 5.296802 6.202009 6.205088 7.481812 7.427360 3.876731 3.408630 3.407681 2.159705 4.312243 2.159708 4.311131 1.091078 2.491168 2.491420 0.000000 0.6355899 0.2038183 0.1701529 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. 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= 376 376 376 376 376 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1005.25751485151 -1005.25751485 1 0.5357 9.960333665689e+02 -5.721301192406e+03 2.030299415038e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 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. 0.5357 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10301 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203477990. 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= 64620 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 3.62D+02 1.10D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.86D+01 9.00D-01. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 1.36D+00 2.65D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 3.08D-02 2.92D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 3.43D-04 2.48D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 3.23D-06 1.52D-04. 99 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.03D-08 1.03D-05. 55 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.17D-10 1.00D-06. 6 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 7.24D-13 7.58D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 5.13D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.571 -7.347 240.419 -38.533 -7.708 168.389 269.978 3.683 244.457 -10.078 -9.832 172.691 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 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.03633 0.03192 0.00069 -0.00097 -0.00000 0.00083 0.00053 0.11431 -0.02714 0.00223 0.04401 -0.00012 -0.03674 0.00387 0.01187 0.01084 0.00892 0.03063 0.01277 -0.04222 -0.02031 -0.02834 -0.06055 -0.00112 0.00050 0.00094 -0.00039 -0.00004 -0.00028 -0.00004 0.00042 0.00002 0.00002 -0.00004 -20.42312 -9.67616 -0.20966 -0.54711 -0.00706 1.84473 1.17786 64.25141 -15.25724 4.97821 24.74054 -0.27670 -20.65158 8.64791 26.53867 24.23657 5.01644 17.21477 2.06278 12.79787 6.15486 -4.57867 -9.78176 -0.63157 0.27896 0.52667 -0.21988 -0.08568 -0.15845 -0.09377 0.23429 0.04764 0.04912 -0.08608 -7.28748 -3.45269 -0.07481 -0.19522 -0.00252 0.65824 0.42029 22.92650 -5.44416 1.77635 8.82804 -0.09873 -7.36900 3.08579 9.46966 8.64821 1.78999 6.14266 0.73605 4.56660 2.19621 -1.63378 -3.49038 -0.22536 0.09954 0.18793 -0.07846 -0.03057 -0.05654 -0.03346 0.08360 0.01700 0.01753 -0.03072 -6.81242 -3.22762 -0.06994 -0.18250 -0.00236 0.61533 0.39289 21.43196 -5.08927 1.66055 8.25255 -0.09230 -6.88863 2.88463 8.85235 8.08445 1.67330 5.74223 0.68807 4.26891 2.05304 -1.52728 -3.26284 -0.21067 0.09305 0.17568 -0.07334 -0.02858 -0.05285 -0.03128 0.07815 0.01589 0.01639 -0.02871 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 -0.015634 0.201803 0.030495 -0.001195 -0.001089 -0.001973 -0.000632 0.301562 0.006486 -0.007677 0.002513 0.001479 0.004031 0.005311 -0.002496 -0.005862 -0.008755 -0.005571 -0.025027 0.198194 0.092765 0.313231 0.185833 0.000807 -0.002234 -0.002003 0.000198 -0.000047 0.000036 -0.001507 -0.001480 -0.000020 -0.000357 -0.000026 0.018242 -0.174124 -0.024897 0.000806 0.000603 0.001235 0.001407 -0.275358 -0.007448 -0.000494 0.010507 -0.001364 -0.002407 -0.002063 0.001693 0.007244 0.003804 -0.020671 -0.018963 0.255546 0.109066 0.341411 0.091936 0.000686 0.000909 -0.000243 0.000336 0.000656 0.000377 0.000759 -0.000661 -0.000006 0.000164 -0.000049 -0.002607 -0.027679 -0.005598 0.000389 0.000487 0.000738 -0.000775 -0.026204 0.000962 0.008170 -0.013020 -0.000115 -0.001624 -0.003248 0.000803 -0.001382 0.004951 0.026242 0.043990 -0.453740 -0.201831 -0.654643 -0.277769 -0.001493 0.001326 0.002246 -0.000534 -0.000609 -0.000413 0.000748 0.002141 0.000026 0.000194 0.000075 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 -0.000908 -0.121894 -0.014485 -0.000506 0.000326 -0.001224 0.001440 -0.170685 0.001323 0.002254 0.019096 0.006013 -0.017997 0.004121 0.004533 -0.003497 -0.009527 0.014578 0.007767 -0.044569 -0.024912 -0.085399 -0.027221 -0.000202 0.000375 0.000813 0.000274 0.000718 0.000065 0.000168 0.000013 0.000217 -0.000007 -0.000024 0.012517 -0.267939 -0.042400 0.000512 0.000771 0.000642 0.000996 -0.412422 -0.001233 0.000429 0.012266 0.000355 0.023924 0.006121 0.005536 0.002511 0.000834 -0.005722 -0.020281 0.230488 0.113154 0.404711 0.060022 -0.001210 -0.001235 0.000210 -0.000480 -0.002423 -0.000135 0.000265 -0.000453 -0.000341 -0.000066 -0.000086 -0.003598 0.081280 0.014232 0.002179 0.001171 0.001933 0.000660 0.111519 -0.002619 -0.005189 -0.013958 -0.003747 0.023194 0.002674 0.005268 -0.004556 -0.003748 -0.013290 -0.009666 0.133350 0.080698 0.283970 0.217717 -0.001286 0.002009 0.001286 -0.000389 0.000782 -0.000582 -0.000437 0.001307 0.000166 -0.000049 0.000061 0.8528 -0.0265 -0.5215 0.5116 0.2426 0.8243 -0.1046 0.9698 -0.2205 -0.0233 0.0041 0.0192 -3.121 0.55 2.571 -1.114 0.196 0.917 -1.041 0.184 0.858 1 C 13 0.1376 0.9642 -0.2268 0.5701 0.1101 0.8141 0.8099 -0.2413 -0.5346 -0.2106 -0.2043 0.415 15.242 14.785 -30.027 5.439 5.276 -10.714 5.084 4.932 -10.016 2 O 17 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