Gaussian 16 GINC-EXP-1-18 WTGUO Title Card Required ES64L-G16RevC.01 7-Dec-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 41 41 83 83 407 (5D, 7F) def2SVP 117 117 C1[X(C19H19O2S)] C1[X(C19H19O2S)] RPBE1PBE def2SVP FTS #p opt=(ts,noeigen,calcfc) freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 292.26709999999986 -1 1 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=TS_2_4_a.log nprocshared=16 mem=32GB #p opt=(ts,noeigen,calcfc) freq scrf=(smd,solvent=thf) def2svp em=gd3b 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=20,74=-13,124=41,140=1/1,2,3 4//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=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 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 35 36 37 38 39 40 41 12 12 12 12 1 1 12 12 12 12 12 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 32 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 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 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/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 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5125 1.0985 1.5028 1.4929 1.4149 1.4889 1.5133 1.5458 1.5678 1.5164 1.0966 1.3398 1.243 1.4206 1.7697 1.4291 1.2368 1.5023 1.4929 1.1072 1.1007 1.1015 1.105 1.1005 1.1078 1.1041 1.1003 1.1048 1.0986 1.1013 1.0975 1.7733 1.4002 1.4001 1.3941 1.0936 1.3931 1.0921 1.3948 1.0933 1.3962 1.0933 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 112.0452 83.8245 115.9541 112.3916 113.0134 116.517 116.9575 121.3338 121.5438 111.1654 102.7768 111.694 110.4671 110.5279 109.9726 117.497 121.0573 121.1987 115.8044 124.8574 119.2672 127.0495 112.6804 119.4533 116.5337 119.1307 124.3354 120.9771 122.4523 116.0505 115.9409 118.8143 125.1775 114.0772 112.0849 108.5023 106.9731 106.1826 108.7565 112.9429 108.7977 111.9576 108.4416 106.3456 108.1935 111.5642 111.7747 110.7194 108.2188 106.3883 107.95 110.111 110.6001 110.352 109.3061 108.5661 107.8476 104.0776 117.6442 122.3944 119.9058 120.0176 119.8801 120.1009 119.5227 119.8741 120.6026 120.285 119.4777 120.2335 120.7963 119.0875 120.1158 119.4678 120.2682 120.2636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -166.867 8.5357 81.4441 -103.1531 -35.0928 140.31 -94.8237 95.6903 153.8466 -15.6395 21.1508 -148.3352 35.5868 -147.2429 166.9078 -15.9219 -60.6798 116.4905 -3.3196 179.7793 -178.712 4.387 57.0436 177.5046 -62.9675 -127.7651 -7.3041 112.2238 145.3579 -40.2854 -96.4595 77.8973 21.3903 -164.2529 38.8786 -144.0363 -74.552 102.5331 163.5062 -19.4087 -72.9199 107.2269 45.7532 -134.1001 168.0215 -11.8317 -61.8385 59.0764 178.3284 173.8361 -65.249 54.003 51.6037 172.5186 -68.2294 3.1923 -173.7742 177.3395 0.373 31.6035 -156.9972 -159.545 11.8543 -134.1848 55.4433 1.5419 -170.3834 -178.6134 9.4613 -91.9947 29.7656 149.8783 79.8003 -158.4395 -38.3268 59.6012 -179.075 -58.6832 -123.5122 -2.1884 118.2035 -156.7795 25.9379 -177.0299 3.3904 0.3232 -179.2565 177.5452 -2.7366 0.3222 -179.9596 -0.6941 -179.9818 178.8847 -0.4031 -0.6062 179.6301 179.6776 -0.0861 0.4135 -179.3362 179.6959 -0.0539 0.24 179.9898 -179.9987 -0.2489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 429 A 407 A 695 429 2011.2318731043 41 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 Berny optimization. saddle point Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02348 0.00161 0.00233 0.00238 0.00279 0.00675 0.00739 0.00822 0.00909 0.01320 0.01436 0.01533 0.01705 0.01760 0.01815 0.01951 0.02265 0.02394 0.02456 0.02676 0.02743 0.02866 0.02949 0.03054 0.03659 0.03957 0.04135 0.04171 0.04294 0.05100 0.05373 0.05421 0.05447 0.05546 0.05577 0.05659 0.05889 0.06642 0.08789 0.09621 0.10028 0.10548 0.10912 0.11087 0.11337 0.11451 0.11469 0.11745 0.11824 0.11935 0.12028 0.12295 0.12797 0.13345 0.13987 0.14041 0.14062 0.14450 0.14474 0.14549 0.15347 0.16394 0.17065 0.17380 0.17845 0.18101 0.18508 0.19070 0.19402 0.19779 0.20114 0.21016 0.22608 0.23571 0.24942 0.26919 0.27616 0.28224 0.29274 0.30889 0.31321 0.32167 0.32243 0.32515 0.32927 0.33228 0.33459 0.33600 0.34136 0.34283 0.34320 0.34421 0.34589 0.34702 0.34921 0.35077 0.35413 0.35502 0.35552 0.36112 0.36176 0.36344 0.36374 0.36417 0.36571 0.38679 0.40695 0.41431 0.43094 0.45386 0.47026 0.48778 0.48995 0.52806 0.56478 0.73692 0.76380 3.161595291e-10 0.00000000e+00 Linear search 1 2 0.00008854 0.00000001 0.00000001 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 R38 R39 R40 R41 R42 R43 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.85825 2.07581 2.83990 2.82124 2.67385 2.81367 2.85974 2.92111 2.96265 2.86555 2.07232 2.53190 2.34894 2.68450 3.34430 2.70069 2.33727 2.83897 2.82125 2.09238 2.08005 2.08156 2.08818 2.07974 2.09341 2.08645 2.07923 2.08768 2.07597 2.08121 2.07394 3.35110 2.64599 2.64587 2.63440 2.06670 2.63260 2.06372 2.63581 2.06610 2.63847 2.06606 2.06530 1.95556 1.46301 2.02378 1.96160 1.97246 2.03361 2.04129 2.11767 2.12134 1.94020 1.79379 1.94943 1.92801 1.92908 1.91938 2.05071 2.11285 2.11532 2.02117 2.17917 2.08161 2.21743 1.96664 2.08485 2.03390 2.07922 2.17006 2.11145 2.13720 2.02546 2.02355 2.07370 2.18476 1.99102 1.95625 1.89372 1.86703 1.85324 1.89816 1.97123 1.89888 1.95403 1.89266 1.85608 1.88833 1.94716 1.95084 1.93242 1.88877 1.85683 1.88408 1.92180 1.93034 1.92601 1.90775 1.89484 1.88230 1.81650 2.05328 2.13619 2.09275 2.09470 2.09230 2.09616 2.08606 2.09220 2.10491 2.09937 2.08528 2.09847 2.10829 2.07847 2.09642 2.08511 2.09908 2.09900 -2.91238 0.14898 1.42147 -1.80036 -0.61248 2.44887 -1.65498 1.67011 2.68513 -0.27296 0.36915 -2.58894 0.62111 -2.56987 2.91309 -0.27789 -1.05906 2.03314 -0.05794 3.13774 -3.11911 0.07657 0.99560 3.09804 -1.09899 -2.22992 -0.12748 1.95867 2.53697 -0.70311 -1.68354 1.35956 0.37333 -2.86675 0.67856 -2.51391 -1.30118 1.78954 2.85372 -0.33875 -1.27269 1.87146 0.79854 -2.34049 2.93253 -0.20650 -1.07929 1.03108 3.11242 3.03401 -1.13881 0.94253 0.90065 3.01102 -1.19083 0.05572 -3.03293 3.09516 0.00651 0.55159 -2.74012 -2.78459 0.20690 -2.34197 0.96767 0.02691 -2.97375 -3.11739 0.16513 -1.60561 0.51951 2.61587 1.39278 -2.76529 -0.66893 1.04024 -3.12545 -1.02421 -2.15569 -0.03819 2.06304 -2.73632 0.45270 -3.08975 0.05917 0.00564 -3.12862 3.09875 -0.04776 0.00562 -3.14089 -0.01211 -3.14128 3.12213 -0.00703 -0.01058 3.13514 3.13597 -0.00150 0.00722 -3.13001 3.13628 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-0.00000 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00005 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2.85827 2.07581 2.83986 2.82125 2.67384 2.81367 2.85974 2.92111 2.96265 2.86555 2.07232 2.53190 2.34894 2.68451 3.34432 2.70069 2.33727 2.83897 2.82125 2.09238 2.08004 2.08157 2.08818 2.07974 2.09341 2.08646 2.07923 2.08768 2.07597 2.08121 2.07393 3.35110 2.64599 2.64587 2.63440 2.06670 2.63260 2.06372 2.63581 2.06610 2.63847 2.06606 2.06530 1.95556 1.46300 2.02378 1.96161 1.97246 2.03361 2.04130 2.11767 2.12134 1.94019 1.79380 1.94943 1.92801 1.92908 1.91938 2.05071 2.11285 2.11531 2.02117 2.17917 2.08161 2.21744 1.96663 2.08486 2.03390 2.07923 2.17005 2.11144 2.13722 2.02545 2.02355 2.07370 2.18476 1.99102 1.95624 1.89375 1.86704 1.85322 1.89815 1.97122 1.89888 1.95403 1.89267 1.85609 1.88833 1.94716 1.95084 1.93242 1.88877 1.85683 1.88408 1.92180 1.93034 1.92601 1.90775 1.89484 1.88229 1.81649 2.05329 2.13618 2.09275 2.09470 2.09230 2.09616 2.08607 2.09219 2.10492 2.09937 2.08528 2.09847 2.10829 2.07847 2.09642 2.08511 2.09908 2.09899 -2.91233 0.14891 1.42151 -1.80043 -0.61244 2.44880 -1.65500 1.67013 2.68512 -0.27293 0.36913 -2.58893 0.62110 -2.56989 2.91308 -0.27791 -1.05905 2.03314 -0.05800 3.13770 -3.11906 0.07664 0.99552 3.09797 -1.09907 -2.23011 -0.12767 1.95848 2.53696 -0.70312 -1.68354 1.35955 0.37333 -2.86676 0.67860 -2.51388 -1.30114 1.78956 2.85376 -0.33872 -1.27266 1.87149 0.79857 -2.34046 2.93255 -0.20648 -1.07928 1.03108 3.11242 3.03403 -1.13880 0.94254 0.90067 3.01103 -1.19081 0.05571 -3.03293 3.09515 0.00651 0.55163 -2.74008 -2.78458 0.20689 -2.34202 0.96765 0.02687 -2.97379 -3.11743 0.16509 -1.60592 0.51920 2.61556 1.39247 -2.76560 -0.66924 1.04022 -3.12546 -1.02423 -2.15572 -0.03822 2.06301 -2.73627 0.45275 -3.08976 0.05917 0.00564 -3.12861 3.09876 -0.04776 0.00562 -3.14089 -0.01212 -3.14128 3.12212 -0.00704 -0.01058 3.13513 3.13597 -0.00150 0.00722 -3.13000 3.13628 -0.00094 0.00419 3.14141 -3.14157 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000517 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.316183e-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 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5125 1.0985 1.5028 1.4929 1.4149 1.4889 1.5133 1.5458 1.5678 1.5164 1.0966 1.3398 1.243 1.4206 1.7697 1.4291 1.2368 1.5023 1.4929 1.1072 1.1007 1.1015 1.105 1.1005 1.1078 1.1041 1.1003 1.1048 1.0986 1.1013 1.0975 1.7733 1.4002 1.4001 1.3941 1.0936 1.3931 1.0921 1.3948 1.0933 1.3962 1.0933 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 112.0452 83.8245 115.9541 112.3916 113.0134 116.517 116.9575 121.3338 121.5438 111.1654 102.7768 111.694 110.4671 110.5279 109.9726 117.497 121.0573 121.1987 115.8044 124.8574 119.2672 127.0495 112.6804 119.4533 116.5337 119.1307 124.3354 120.9771 122.4523 116.0505 115.9409 118.8143 125.1775 114.0772 112.0849 108.5023 106.9731 106.1826 108.7565 112.9429 108.7977 111.9576 108.4416 106.3456 108.1935 111.5642 111.7747 110.7194 108.2188 106.3883 107.95 110.111 110.6001 110.352 109.3061 108.5661 107.8476 104.0776 117.6442 122.3944 119.9058 120.0176 119.8801 120.1009 119.5227 119.8741 120.6026 120.285 119.4777 120.2335 120.7963 119.0875 120.1158 119.4678 120.2682 120.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 -166.867 8.5357 81.4441 -103.1531 -35.0928 140.31 -94.8237 95.6903 153.8466 -15.6395 21.1508 -148.3352 35.5868 -147.2429 166.9078 -15.9219 -60.6798 116.4905 -3.3196 179.7793 -178.712 4.387 57.0436 177.5046 -62.9675 -127.7651 -7.3041 112.2238 145.3579 -40.2854 -96.4595 77.8973 21.3903 -164.2529 38.8786 -144.0363 -74.552 102.5331 163.5062 -19.4087 -72.9199 107.2269 45.7532 -134.1001 168.0215 -11.8317 -61.8385 59.0764 178.3284 173.8361 -65.249 54.003 51.6037 172.5186 -68.2294 3.1923 -173.7742 177.3395 0.373 31.6035 -156.9972 -159.545 11.8543 -134.1848 55.4433 1.5419 -170.3834 -178.6134 9.4613 -91.9947 29.7656 149.8783 79.8003 -158.4395 -38.3268 59.6012 -179.075 -58.6832 -123.5122 -2.1884 118.2035 -156.7795 25.9379 -177.0299 3.3904 0.3232 -179.2565 177.5452 -2.7366 0.3222 -179.9596 -0.6941 -179.9818 178.8847 -0.4031 -0.6062 179.6301 179.6776 -0.0861 0.4135 -179.3362 179.6959 -0.0539 0.24 179.9898 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0571823237 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 0 0 0 0 0 0 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512522 0.000000 2.774966 2.509116 0.000000 2.402916 2.854671 1.513309 0.000000 1.098471 2.177516 3.858789 3.337553 0.000000 3.428801 3.927085 2.241675 1.096623 4.275254 0.000000 2.496025 1.414938 1.545782 2.523642 3.422564 3.460664 0.000000 1.502810 2.014230 2.866841 3.039005 2.173193 4.055532 2.689139 0.000000 3.132093 3.182280 1.567767 2.407775 4.186112 3.036135 2.557760 2.479996 0.000000 2.617061 2.942091 2.549937 3.026637 3.478060 3.856235 2.948312 1.420579 1.429144 0.000000 1.492937 2.548157 2.485410 1.339825 2.172041 2.126009 2.916033 2.547679 3.070501 3.065468 0.000000 3.675600 2.357437 2.411057 3.596347 4.510660 4.391776 1.243004 3.748192 3.365023 3.885429 4.124401 0.000000 4.347076 4.381891 2.423947 3.249991 5.392297 3.542907 3.576075 3.630618 1.236829 2.359278 4.108051 4.144973 0.000000 3.956691 4.297754 3.911794 4.426564 4.640780 5.126206 4.317269 2.562299 2.487008 1.502319 4.445632 5.082816 2.812483 0.000000 4.609925 4.626607 4.349591 5.147481 5.297003 5.890635 4.537072 3.149862 2.979224 2.200043 5.259788 5.063518 3.164019 1.107239 0.000000 4.124726 4.685791 4.713026 4.996657 4.573699 5.722592 4.999589 2.743839 3.405232 2.170712 4.735298 5.847525 3.837636 1.100713 1.774573 0.000000 4.629024 5.062488 4.153506 4.593387 5.382252 5.083114 4.888446 3.395305 2.604483 2.126168 4.800249 5.646719 2.473831 1.101516 1.766110 1.790147 0.000000 2.616649 1.488928 3.911011 4.288369 2.716270 5.333400 2.534412 3.038203 4.551412 4.138881 3.832939 2.916243 5.720760 5.296858 5.442896 5.542566 6.201643 0.000000 2.932215 2.172713 4.595991 4.961713 2.803821 6.043905 3.326820 3.003923 4.916766 4.198662 4.351564 3.743623 6.079705 5.121212 5.204108 5.185465 6.127491 1.105017 0.000000 3.515874 2.117580 4.124806 4.795241 3.777769 5.798196 2.592917 3.755535 4.836600 4.619403 4.603700 2.466111 5.899479 5.721727 5.688376 6.102031 6.606145 1.100548 1.789325 0.000000 2.958479 2.162775 4.516808 4.607709 2.766676 5.575099 3.230227 3.776826 5.344966 4.977356 4.002615 3.624627 6.539160 6.205178 6.451678 6.381642 7.078539 1.107785 1.771231 1.788774 0.000000 2.570260 3.849058 3.898607 2.515706 2.677599 2.782348 4.379844 3.660988 4.360198 4.230850 1.492942 5.566776 5.271511 5.424955 6.363941 5.502127 5.682140 4.920085 5.337394 5.807177 4.845669 0.000000 2.874306 4.026112 4.565137 3.260016 2.632918 3.579452 4.746740 4.191489 5.210829 5.011102 2.158613 5.865059 6.207819 6.248184 7.131117 6.261732 6.621844 4.821036 5.249643 5.748990 4.503425 1.104104 0.000000 3.506532 4.654707 4.180107 2.674301 3.750745 2.480664 4.927501 4.511780 4.697737 4.831523 2.158289 6.059977 5.422569 5.993839 6.961793 6.161185 6.070997 5.814197 6.325387 6.617812 5.733072 1.100283 1.785858 0.000000 2.855019 4.319855 4.480705 3.223242 2.791498 3.528579 4.981156 3.628436 4.581931 4.177509 2.148579 6.213374 5.451613 5.138548 6.147583 5.019610 5.379348 5.345041 5.553038 6.306652 5.351664 1.104753 1.768566 1.783347 0.000000 4.243864 3.789871 1.516386 2.507198 5.302532 2.652605 2.516502 4.351858 2.526139 3.827818 3.749808 2.738264 2.721883 4.984544 5.276938 5.918711 5.013662 5.032052 5.829909 4.991194 5.587960 5.014736 5.667322 5.032409 5.706050 0.000000 4.820412 4.637503 2.156805 2.773418 5.886039 2.553101 3.473335 4.846930 2.692614 4.096516 4.095624 3.806565 2.477067 5.085883 5.464418 6.035675 4.876375 5.976318 6.714114 6.019445 6.528582 5.187269 5.972757 5.019742 5.803326 1.098555 0.000000 4.548789 4.021215 2.165070 2.760037 5.518058 2.763186 2.809151 4.968396 3.492372 4.687431 3.948104 2.890218 3.801157 5.955657 6.275287 6.832464 6.041062 5.132438 6.064454 5.046910 5.501155 5.096039 5.590082 5.035071 5.945516 1.101326 1.794364 0.000000 4.823697 4.104704 2.159042 3.459420 5.884615 3.727740 2.712497 4.700742 2.833292 4.089394 4.602572 2.496483 2.858127 5.076295 5.135598 6.085294 5.144712 5.176415 5.927346 4.928396 5.855942 5.959998 6.587284 6.067799 6.597580 1.097479 1.782984 1.777152 0.000000 2.727890 3.083006 4.577555 4.761180 2.698656 5.777133 4.072261 1.769730 4.071019 2.760863 4.036894 4.912974 5.097933 3.122326 3.441843 2.762720 4.155666 3.345506 2.699194 4.103357 4.051166 4.839231 5.148422 5.826503 4.551887 6.028813 6.567859 6.631151 6.237137 0.000000 3.992151 3.725084 5.038606 5.694268 4.200562 6.725405 4.350408 2.793442 4.387066 3.237683 5.298347 4.805586 5.216617 3.193242 2.897457 3.071082 4.283845 3.736742 3.015433 4.060060 4.686711 6.350755 6.710207 7.272181 6.174229 6.277198 6.881580 6.974781 6.172171 1.773324 0.000000 5.271982 5.092825 6.401941 7.034831 5.337694 8.046334 5.742819 4.067027 5.620960 4.415175 6.581606 6.130355 6.325659 3.988012 3.544096 3.618324 5.007427 4.944864 4.071447 5.226827 5.822376 7.521810 7.859903 8.464499 7.214684 7.613488 8.171920 8.347081 7.453601 2.722014 1.400198 0.000000 4.177075 3.454490 4.511962 5.487054 4.634778 6.501873 3.687242 3.069183 4.008592 3.253167 5.382855 3.832699 4.754995 3.418153 2.885718 3.727653 4.413303 3.482727 3.060737 3.446441 4.562491 6.652413 7.042385 7.485962 6.683780 5.526065 6.219547 6.213779 5.224177 2.786653 1.400132 2.424006 0.000000 6.409054 5.998250 7.176388 8.009981 6.562953 9.012205 6.453222 5.180653 6.382682 5.345489 7.705397 6.604121 6.942923 4.805476 4.082750 4.604859 5.738215 5.746401 4.925074 5.785682 6.676636 8.753907 9.108361 9.666856 8.510262 8.223080 8.803200 8.977942 7.885932 4.029978 2.420121 1.394067 2.795691 0.000000 5.555901 5.632413 7.009336 7.450914 5.455845 8.441238 6.433906 4.417395 6.186232 4.859917 6.844489 6.957489 6.911887 4.350240 4.098564 3.713735 5.324549 5.494328 4.546208 5.935220 6.254586 7.599186 7.903707 8.567474 7.152506 8.312340 8.816703 9.040661 8.258348 2.837910 2.163884 1.093649 3.414668 2.160731 0.000000 5.545506 4.694410 5.560089 6.694120 6.007088 7.666957 4.725766 4.438803 5.019705 4.429860 6.712145 4.563676 5.546703 4.333867 3.514307 4.679115 5.217199 4.559520 4.136744 4.260029 5.622131 8.019729 8.415096 8.823194 8.063199 6.344878 7.031368 7.045867 5.830683 4.069382 2.413185 2.784728 1.393112 2.410597 3.878303 0.000000 3.527470 2.601970 3.526984 4.587343 4.154798 5.594761 2.622975 2.617157 3.268871 2.793136 4.618205 2.763425 4.108067 3.388269 3.054137 3.909874 4.299196 2.861971 2.787938 2.769412 3.968372 5.985418 6.385107 6.756274 6.168378 4.506522 5.270933 5.143885 4.233643 2.946559 2.162457 3.413194 1.092073 3.887757 4.315429 2.163884 0.000000 6.530223 5.840350 6.821433 7.868062 6.853379 8.850341 6.032432 5.337309 6.130989 5.356258 7.767670 5.941346 6.604236 4.956169 4.072142 5.063736 5.833170 5.592387 4.960248 5.381930 6.597977 8.978500 9.359890 9.831878 8.889081 7.669811 8.299589 8.406093 7.173259 4.569381 2.797993 2.418700 2.425266 1.394811 3.409672 1.396220 3.416583 0.000000 7.383900 7.043668 8.240509 9.037776 7.464220 10.032331 7.540193 6.153166 7.389515 6.310395 8.686497 7.693373 7.901443 5.635725 4.914605 5.315913 6.510520 6.740512 5.858207 6.795647 7.622914 9.667693 10.009175 10.594464 9.350807 9.292955 9.843955 10.063173 8.949241 4.874894 3.407940 2.153800 3.889003 1.093335 2.480588 3.405124 4.981064 2.162551 0.000000 6.006262 4.968039 5.577516 6.863299 6.575060 7.781652 4.724483 5.011913 5.180820 4.882990 7.061889 4.292664 5.593235 4.908314 4.057375 5.434481 5.676965 4.852331 4.640023 4.329999 5.907324 8.454248 8.859075 9.186168 8.615586 6.119077 6.837904 6.775761 5.448261 4.934656 3.400167 3.878018 2.148721 3.404100 4.971573 1.093314 2.480622 2.162548 4.312640 0.000000 7.570876 6.801318 7.681577 8.811333 7.916869 9.770574 6.887901 6.387782 6.997436 6.326408 8.784618 6.655716 7.363388 5.864573 4.898873 6.016505 6.659871 6.503671 5.910194 6.172531 7.498416 10.028965 10.415526 10.862299 9.961087 8.403303 9.026803 9.136038 7.802311 5.662147 3.890893 3.410035 3.414589 2.162568 4.313003 2.163786 4.318171 1.092911 2.496213 2.495597 0.000000 C19H19O2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635989 0.2159846 0.2017964 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 0 0 0 0 0 0 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512522 0.000000 2.774966 2.509116 0.000000 2.402916 2.854671 1.513309 0.000000 1.098471 2.177516 3.858789 3.337553 0.000000 3.428801 3.927085 2.241675 1.096623 4.275254 0.000000 2.496025 1.414938 1.545782 2.523642 3.422564 3.460664 0.000000 1.502810 2.014230 2.866841 3.039005 2.173193 4.055532 2.689139 0.000000 3.132093 3.182280 1.567767 2.407775 4.186112 3.036135 2.557760 2.479996 0.000000 2.617061 2.942091 2.549937 3.026637 3.478060 3.856235 2.948312 1.420579 1.429144 0.000000 1.492937 2.548157 2.485410 1.339825 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0.000000 2.932215 2.172713 4.595991 4.961713 2.803821 6.043905 3.326820 3.003923 4.916766 4.198662 4.351564 3.743623 6.079705 5.121212 5.204108 5.185465 6.127491 1.105017 0.000000 3.515874 2.117580 4.124806 4.795241 3.777769 5.798196 2.592917 3.755535 4.836600 4.619403 4.603700 2.466111 5.899479 5.721727 5.688376 6.102031 6.606145 1.100548 1.789325 0.000000 2.958479 2.162775 4.516808 4.607709 2.766676 5.575099 3.230227 3.776826 5.344966 4.977356 4.002615 3.624627 6.539160 6.205178 6.451678 6.381642 7.078539 1.107785 1.771231 1.788774 0.000000 2.570260 3.849058 3.898607 2.515706 2.677599 2.782348 4.379844 3.660988 4.360198 4.230850 1.492942 5.566776 5.271511 5.424955 6.363941 5.502127 5.682140 4.920085 5.337394 5.807177 4.845669 0.000000 2.874306 4.026112 4.565137 3.260016 2.632918 3.579452 4.746740 4.191489 5.210829 5.011102 2.158613 5.865059 6.207819 6.248184 7.131117 6.261732 6.621844 4.821036 5.249643 5.748990 4.503425 1.104104 0.000000 3.506532 4.654707 4.180107 2.674301 3.750745 2.480664 4.927501 4.511780 4.697737 4.831523 2.158289 6.059977 5.422569 5.993839 6.961793 6.161185 6.070997 5.814197 6.325387 6.617812 5.733072 1.100283 1.785858 0.000000 2.855019 4.319855 4.480705 3.223242 2.791498 3.528579 4.981156 3.628436 4.581931 4.177509 2.148579 6.213374 5.451613 5.138548 6.147583 5.019610 5.379348 5.345041 5.553038 6.306652 5.351664 1.104753 1.768566 1.783347 0.000000 4.243864 3.789871 1.516386 2.507198 5.302532 2.652605 2.516502 4.351858 2.526139 3.827818 3.749808 2.738264 2.721883 4.984544 5.276938 5.918711 5.013662 5.032052 5.829909 4.991194 5.587960 5.014736 5.667322 5.032409 5.706050 0.000000 4.820412 4.637503 2.156805 2.773418 5.886039 2.553101 3.473335 4.846930 2.692614 4.096516 4.095624 3.806565 2.477067 5.085883 5.464418 6.035675 4.876375 5.976318 6.714114 6.019445 6.528582 5.187269 5.972757 5.019742 5.803326 1.098555 0.000000 4.548789 4.021215 2.165070 2.760037 5.518058 2.763186 2.809151 4.968396 3.492372 4.687431 3.948104 2.890218 3.801157 5.955657 6.275287 6.832464 6.041062 5.132438 6.064454 5.046910 5.501155 5.096039 5.590082 5.035071 5.945516 1.101326 1.794364 0.000000 4.823697 4.104704 2.159042 3.459420 5.884615 3.727740 2.712497 4.700742 2.833292 4.089394 4.602572 2.496483 2.858127 5.076295 5.135598 6.085294 5.144712 5.176415 5.927346 4.928396 5.855942 5.959998 6.587284 6.067799 6.597580 1.097479 1.782984 1.777152 0.000000 2.727890 3.083006 4.577555 4.761180 2.698656 5.777133 4.072261 1.769730 4.071019 2.760863 4.036894 4.912974 5.097933 3.122326 3.441843 2.762720 4.155666 3.345506 2.699194 4.103357 4.051166 4.839231 5.148422 5.826503 4.551887 6.028813 6.567859 6.631151 6.237137 0.000000 3.992151 3.725084 5.038606 5.694268 4.200562 6.725405 4.350408 2.793442 4.387066 3.237683 5.298347 4.805586 5.216617 3.193242 2.897457 3.071082 4.283845 3.736742 3.015433 4.060060 4.686711 6.350755 6.710207 7.272181 6.174229 6.277198 6.881580 6.974781 6.172171 1.773324 0.000000 5.271982 5.092825 6.401941 7.034831 5.337694 8.046334 5.742819 4.067027 5.620960 4.415175 6.581606 6.130355 6.325659 3.988012 3.544096 3.618324 5.007427 4.944864 4.071447 5.226827 5.822376 7.521810 7.859903 8.464499 7.214684 7.613488 8.171920 8.347081 7.453601 2.722014 1.400198 0.000000 4.177075 3.454490 4.511962 5.487054 4.634778 6.501873 3.687242 3.069183 4.008592 3.253167 5.382855 3.832699 4.754995 3.418153 2.885718 3.727653 4.413303 3.482727 3.060737 3.446441 4.562491 6.652413 7.042385 7.485962 6.683780 5.526065 6.219547 6.213779 5.224177 2.786653 1.400132 2.424006 0.000000 6.409054 5.998250 7.176388 8.009981 6.562953 9.012205 6.453222 5.180653 6.382682 5.345489 7.705397 6.604121 6.942923 4.805476 4.082750 4.604859 5.738215 5.746401 4.925074 5.785682 6.676636 8.753907 9.108361 9.666856 8.510262 8.223080 8.803200 8.977942 7.885932 4.029978 2.420121 1.394067 2.795691 0.000000 5.555901 5.632413 7.009336 7.450914 5.455845 8.441238 6.433906 4.417395 6.186232 4.859917 6.844489 6.957489 6.911887 4.350240 4.098564 3.713735 5.324549 5.494328 4.546208 5.935220 6.254586 7.599186 7.903707 8.567474 7.152506 8.312340 8.816703 9.040661 8.258348 2.837910 2.163884 1.093649 3.414668 2.160731 0.000000 5.545506 4.694410 5.560089 6.694120 6.007088 7.666957 4.725766 4.438803 5.019705 4.429860 6.712145 4.563676 5.546703 4.333867 3.514307 4.679115 5.217199 4.559520 4.136744 4.260029 5.622131 8.019729 8.415096 8.823194 8.063199 6.344878 7.031368 7.045867 5.830683 4.069382 2.413185 2.784728 1.393112 2.410597 3.878303 0.000000 3.527470 2.601970 3.526984 4.587343 4.154798 5.594761 2.622975 2.617157 3.268871 2.793136 4.618205 2.763425 4.108067 3.388269 3.054137 3.909874 4.299196 2.861971 2.787938 2.769412 3.968372 5.985418 6.385107 6.756274 6.168378 4.506522 5.270933 5.143885 4.233643 2.946559 2.162457 3.413194 1.092073 3.887757 4.315429 2.163884 0.000000 6.530223 5.840350 6.821433 7.868062 6.853379 8.850341 6.032432 5.337309 6.130989 5.356258 7.767670 5.941346 6.604236 4.956169 4.072142 5.063736 5.833170 5.592387 4.960248 5.381930 6.597977 8.978500 9.359890 9.831878 8.889081 7.669811 8.299589 8.406093 7.173259 4.569381 2.797993 2.418700 2.425266 1.394811 3.409672 1.396220 3.416583 0.000000 7.383900 7.043668 8.240509 9.037776 7.464220 10.032331 7.540193 6.153166 7.389515 6.310395 8.686497 7.693373 7.901443 5.635725 4.914605 5.315913 6.510520 6.740512 5.858207 6.795647 7.622914 9.667693 10.009175 10.594464 9.350807 9.292955 9.843955 10.063173 8.949241 4.874894 3.407940 2.153800 3.889003 1.093335 2.480588 3.405124 4.981064 2.162551 0.000000 6.006262 4.968039 5.577516 6.863299 6.575060 7.781652 4.724483 5.011913 5.180820 4.882990 7.061889 4.292664 5.593235 4.908314 4.057375 5.434481 5.676965 4.852331 4.640023 4.329999 5.907324 8.454248 8.859075 9.186168 8.615586 6.119077 6.837904 6.775761 5.448261 4.934656 3.400167 3.878018 2.148721 3.404100 4.971573 1.093314 2.480622 2.162548 4.312640 0.000000 7.570876 6.801318 7.681577 8.811333 7.916869 9.770574 6.887901 6.387782 6.997436 6.326408 8.784618 6.655716 7.363388 5.864573 4.898873 6.016505 6.659871 6.503671 5.910194 6.172531 7.498416 10.028965 10.415526 10.862299 9.961087 8.403303 9.026803 9.136038 7.802311 5.662147 3.890893 3.410035 3.414589 2.162568 4.313003 2.163786 4.318171 1.092911 2.496213 2.495597 0.000000 C19H19O2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635989 0.2159846 0.2017964 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= 428 426 427 428 428 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1281.72432951684 -1281.96659717990 -0.242267663066 -1282.26009220236 -0.293495022458 -1282.10665718887 0.153435013493 -1282.29607389255 -0.189416703680 -1282.30749279017 -0.011418897625 -1282.30759624885 -0.000103458676 -1282.30760580675 -0.000009557900 -1282.30760626629 -0.000000459545 -1282.30760635200 -0.000000085704 -1282.30760636111 -0.000000009116 -1282.30760636198 -0.000000000870 -1282.30760636217 -0.000000000187 -1282.30760636219 -0.000000000020 -1282.30760636 14 1.272294640436e+03 -7.045497516848e+03 2.479729694537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294586798 LenY= 4294402316 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. 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. 12366 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3486640130. 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= 83028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 1.62D-01 1.65D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 2.60D-02 2.96D-02. 120 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 3.57D-04 3.86D-03. 120 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 1.87D-06 1.26D-04. 120 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 4.82D-09 5.26D-06. 114 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 7.16D-12 1.58D-07. 37 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 8.82D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 751 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 372.004 -19.197 401.886 11.895 -7.493 359.554 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT8335.100S Thu Dec 8 00:00:11 2022 -88.99625 -19.12391 -19.12375 -10.26515 -10.25419 -10.25132 -10.24721 -10.22849 -10.22733 -10.22498 -10.22337 -10.22261 -10.22193 -10.21056 -10.20938 -10.20646 -10.20407 -10.19556 -10.19377 -10.19124 -10.18665 -10.17599 -7.99594 -5.93833 -5.93418 -5.92899 -0.98276 -0.97512 -0.87770 -0.86236 -0.80873 -0.77301 -0.76198 -0.74956 -0.74780 -0.71389 -0.69028 -0.66883 -0.64790 -0.63060 -0.60815 -0.59453 -0.57375 -0.55370 -0.53011 -0.51000 -0.48189 -0.47843 -0.46689 -0.45718 -0.45073 -0.44019 -0.42444 -0.42009 -0.40408 -0.40194 -0.39780 -0.39438 -0.38731 -0.38477 -0.38380 -0.38051 -0.37692 -0.37236 -0.36758 -0.34769 -0.34393 -0.34108 -0.33498 -0.33070 -0.32873 -0.32266 -0.32030 -0.31343 -0.30353 -0.28731 -0.25626 -0.23925 -0.23850 -0.21258 -0.20161 -0.18639 -0.12908 -0.00954 0.00684 0.00993 0.04309 0.07237 0.09705 0.09950 0.11235 0.11547 0.12672 0.12908 0.13007 0.13356 0.14380 0.14444 0.15893 0.16195 0.16674 0.16949 0.17475 0.18087 0.18563 0.18831 0.19182 0.19230 0.19967 0.20132 0.21316 0.24653 0.25454 0.26279 0.27525 0.27745 0.29095 0.29691 0.30023 0.31323 0.31896 0.32176 0.32667 0.33797 0.34384 0.35645 0.37731 0.38657 0.39950 0.41328 0.42152 0.42812 0.43184 0.44596 0.45383 0.45710 0.47249 0.47655 0.48137 0.48294 0.49268 0.50045 0.50566 0.51239 0.51357 0.52011 0.52718 0.53293 0.53653 0.55066 0.56382 0.57349 0.57878 0.58579 0.60014 0.60567 0.61528 0.62261 0.62677 0.63494 0.64147 0.65218 0.65692 0.66283 0.66968 0.67331 0.67978 0.68243 0.68311 0.69132 0.69555 0.69742 0.70283 0.70692 0.71098 0.71281 0.72043 0.72293 0.72577 0.72849 0.73166 0.73457 0.73812 0.74181 0.74664 0.74777 0.75196 0.75667 0.75976 0.76792 0.76971 0.77392 0.77818 0.78493 0.79071 0.79919 0.80322 0.80869 0.81186 0.82917 0.83277 0.84170 0.85098 0.86099 0.87357 0.88458 0.88974 0.89133 0.92033 0.92902 0.94676 0.95077 0.96869 0.97395 0.98192 0.98858 1.01001 1.01704 1.04255 1.04884 1.06326 1.07546 1.09538 1.11256 1.12544 1.14780 1.16773 1.17963 1.19638 1.20796 1.21719 1.22699 1.22991 1.24123 1.24866 1.27039 1.27979 1.28725 1.29058 1.29850 1.31287 1.32666 1.33946 1.34573 1.35511 1.38237 1.38883 1.39525 1.42080 1.46698 1.47116 1.49806 1.50445 1.51435 1.53971 1.54815 1.56435 1.57142 1.58224 1.59208 1.60029 1.60510 1.61422 1.62353 1.63683 1.65317 1.67292 1.68875 1.70085 1.70689 1.71010 1.71947 1.72966 1.74059 1.74847 1.76349 1.77384 1.77870 1.78381 1.79457 1.79790 1.80764 1.81397 1.81447 1.81914 1.83481 1.83892 1.84138 1.84418 1.85617 1.85728 1.86335 1.87389 1.88560 1.88956 1.89473 1.90215 1.91271 1.92780 1.93523 1.94244 1.95193 1.95792 1.97003 1.97546 1.98424 1.98923 1.99870 2.00857 2.01339 2.02348 2.03347 2.05019 2.07084 2.07156 2.08994 2.09475 2.09755 2.10746 2.11316 2.12571 2.13929 2.15242 2.16482 2.17548 2.19891 2.20988 2.21681 2.23509 2.24047 2.26194 2.27849 2.30013 2.30926 2.31646 2.32088 2.32462 2.33701 2.33785 2.35334 2.36365 2.38007 2.38480 2.40596 2.40839 2.41998 2.44150 2.45405 2.46181 2.46799 2.49546 2.51125 2.51950 2.54809 2.55296 2.56637 2.58210 2.59266 2.62054 2.63703 2.65090 2.65365 2.66787 2.67797 2.68191 2.70220 2.71110 2.75009 2.75950 2.76433 2.76771 2.78656 2.79489 2.79560 2.80296 2.83137 2.85169 2.86185 2.87547 2.90059 2.90731 2.92014 2.92408 2.94516 2.96030 2.97667 2.98604 3.00211 3.00902 3.01650 3.03001 3.05306 3.06732 3.07121 3.09587 3.14995 3.15528 3.15890 3.22144 3.23223 3.24108 3.36010 3.46762 3.49204 3.64362 3.70850 3.71601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C C C O O C H H H C H H H C H H H C H H H S C C C C H C H C H H H 0.097052 -0.352303 -0.377569 -0.103446 0.011334 0.010887 0.236312 -0.313996 0.127774 -0.117814 -0.029386 -0.362876 -0.342948 0.034659 0.028555 0.017239 0.026230 0.054814 0.021715 0.024192 0.025454 0.024223 0.049879 0.038158 0.053071 0.079008 0.018980 0.011718 0.019529 0.048064 -0.103951 -0.024842 -0.009381 -0.045597 0.029968 -0.032441 0.053651 -0.043910 0.040446 0.039347 0.038199 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 10 11 12 13 14 18 22 26 30 31 32 33 34 36 38 C C C C C C C C C O O C C C C S C C C C C C 0.108386 -0.352303 -0.377569 -0.092559 0.236312 -0.313996 0.127774 -0.117814 -0.029386 -0.362876 -0.342948 0.106683 0.126174 0.165332 0.129235 0.048064 -0.103951 0.005126 0.044270 -0.005151 0.006906 -0.005711 -1.00000 -1.76120588e+00 2.49827504e+00 1.50110834e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4765 6.3500 0.3815 7.7786 -141.9741 -153.1975 -164.7662 13.4038 1.7704 -3.0287 11.3385 0.1152 -11.4536 13.4038 1.7704 -3.0287 -45.2403 24.7908 0.9297 -25.4580 10.8091 -10.4124 -15.3217 32.4715 7.9004 4.4843 -5003.5739 -1907.7886 -1553.4865 39.9286 26.5851 88.9935 -24.0258 6.9729 -9.0301 -1181.3081 -1207.4844 -625.9828 -52.9753 7.1787 43.3727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1282.3076064 7.646E-9 4.02E-6 8.429882,0.0856174,-8.5154995,9.965433,1.3162207,-2.2517581 C01 [X(C19H19O2S1)] -1.761206 2.4982749 0.1501108 0.|0.|0.|0.|0.|0. -0.000010236 0.000000773 -0.000009589 -0.000004178 -0.000004915 0.000000378 0.000001090 0.000000607 0.000004314 -0.000000834 0.000001152 0.000004781 -0.000001377 0.000002111 -0.000004119 0.000000882 -0.000001169 0.000005314 0.000000135 0.000008795 0.000006806 0.000009642 0.000002301 0.000003401 0.000002979 -0.000005482 0.000003432 -0.000000110 -0.000001333 -0.000000841 0.000001958 -0.000002077 0.000000077 -0.000003960 0.000003097 0.000005474 0.000002117 -0.000003580 0.000007098 0.000002843 -0.000005757 -0.000001904 0.000003669 -0.000005394 -0.000000764 0.000003586 -0.000006660 -0.000002440 0.000004371 -0.000007196 0.000000865 -0.000000639 0.000006506 0.000000034 -0.000002959 0.000005399 -0.000004174 -0.000004161 0.000006575 -0.000000301 -0.000004477 0.000006775 -0.000002565 0.000000123 -0.000001433 -0.000001281 -0.000000779 0.000001374 -0.000002182 0.000000958 -0.000001511 0.000000764 0.000001250 -0.000002400 -0.000003221 -0.000000848 -0.000000147 0.000008778 0.000001224 -0.000001467 0.000010233 -0.000001034 0.000002351 0.000009893 0.000000054 0.000001416 0.000009737 0.000000418 0.000000286 -0.000005738 0.000000094 0.000000224 -0.000004515 0.000000299 -0.000001643 -0.000006954 -0.000002025 -0.000000146 -0.000000781 0.000000281 -0.000000715 -0.000006430 0.000001019 -0.000001925 -0.000009739 -0.000000121 0.000001739 -0.000001038 0.000000001 0.000001915 0.000000252 -0.000000295 0.000000432 -0.000003300 0.000000830 -0.000001572 -0.000008269 -0.000001243 0.000002203 0.000001371 -0.000000548 0.000000491 -0.000002857 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-18 WTGUO Title Card Required ES64L-G16RevC.01 117 C1[X(C19H19O2S)] RPBE1PBE def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPFreq 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 0 0 0 0 0 0 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 1 1 12 12 12 12 12 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 32 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 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 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/wtguo/job_17942163/Gau-3444084.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 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5125 1.0985 1.5028 1.4929 1.4149 1.4889 1.5133 1.5458 1.5678 1.5164 1.0966 1.3398 1.243 1.4206 1.7697 1.4291 1.2368 1.5023 1.4929 1.1072 1.1007 1.1015 1.105 1.1005 1.1078 1.1041 1.1003 1.1048 1.0986 1.1013 1.0975 1.7733 1.4002 1.4001 1.3941 1.0936 1.3931 1.0921 1.3948 1.0933 1.3962 1.0933 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 112.0452 83.8245 115.9541 112.3916 113.0134 116.517 116.9575 121.3338 121.5438 111.1654 102.7768 111.694 110.4671 110.5279 109.9726 117.497 121.0573 121.1987 115.8044 124.8574 119.2672 127.0495 112.6804 119.4533 116.5337 119.1307 124.3354 120.9771 122.4523 116.0505 115.9409 118.8143 125.1775 114.0772 112.0849 108.5023 106.9731 106.1826 108.7565 112.9429 108.7977 111.9576 108.4416 106.3456 108.1935 111.5642 111.7747 110.7194 108.2188 106.3883 107.95 110.111 110.6001 110.352 109.3061 108.5661 107.8476 104.0776 117.6442 122.3944 119.9058 120.0176 119.8801 120.1009 119.5227 119.8741 120.6026 120.285 119.4777 120.2335 120.7963 119.0875 120.1158 119.4678 120.2682 120.2636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -166.867 8.5357 81.4441 -103.1531 -35.0928 140.31 -94.8237 95.6903 153.8466 -15.6395 21.1508 -148.3352 35.5868 -147.2429 166.9078 -15.9219 -60.6798 116.4905 -3.3196 179.7793 -178.712 4.387 57.0436 177.5046 -62.9675 -127.7651 -7.3041 112.2238 145.3579 -40.2854 -96.4595 77.8973 21.3903 -164.2529 38.8786 -144.0363 -74.552 102.5331 163.5062 -19.4087 -72.9199 107.2269 45.7532 -134.1001 168.0215 -11.8317 -61.8385 59.0764 178.3284 173.8361 -65.249 54.003 51.6037 172.5186 -68.2294 3.1923 -173.7742 177.3395 0.373 31.6035 -156.9972 -159.545 11.8543 -134.1848 55.4433 1.5419 -170.3834 -178.6134 9.4613 -91.9947 29.7656 149.8783 79.8003 -158.4395 -38.3268 59.6012 -179.075 -58.6832 -123.5122 -2.1884 118.2035 -156.7795 25.9379 -177.0299 3.3904 0.3232 -179.2565 177.5452 -2.7366 0.3222 -179.9596 -0.6941 -179.9818 178.8847 -0.4031 -0.6062 179.6301 179.6776 -0.0861 0.4135 -179.3362 179.6959 -0.0539 0.24 179.9898 -179.9987 -0.2489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02348 0.00161 0.00233 0.00238 0.00279 0.00675 0.00739 0.00822 0.00909 0.01320 0.01436 0.01533 0.01705 0.01760 0.01815 0.01951 0.02265 0.02394 0.02456 0.02676 0.02743 0.02866 0.02949 0.03054 0.03659 0.03957 0.04135 0.04171 0.04294 0.05100 0.05373 0.05421 0.05447 0.05546 0.05577 0.05659 0.05889 0.06642 0.08789 0.09621 0.10028 0.10548 0.10912 0.11087 0.11337 0.11451 0.11469 0.11745 0.11824 0.11935 0.12028 0.12295 0.12797 0.13345 0.13987 0.14041 0.14062 0.14450 0.14474 0.14549 0.15347 0.16394 0.17065 0.17380 0.17845 0.18101 0.18508 0.19070 0.19402 0.19780 0.20114 0.21016 0.22608 0.23571 0.24942 0.26919 0.27616 0.28224 0.29274 0.30889 0.31321 0.32167 0.32243 0.32515 0.32927 0.33228 0.33459 0.33600 0.34136 0.34283 0.34320 0.34421 0.34589 0.34702 0.34921 0.35077 0.35413 0.35502 0.35552 0.36112 0.36176 0.36344 0.36374 0.36417 0.36571 0.38679 0.40695 0.41431 0.43094 0.45386 0.47026 0.48778 0.48995 0.52806 0.56478 0.73692 0.76380 A2 D11 D61 D5 D60 1 -0.33572 -0.30618 0.28358 0.23987 0.22665 D7 D17 D64 D18 D19 Angle between quadratic step and forces= 78.76 degrees. 1 2 0.00008848 0.00000001 0.00000001 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 R38 R39 R40 R41 R42 R43 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.85825 2.07581 2.83990 2.82124 2.67385 2.81367 2.85974 2.92111 2.96265 2.86555 2.07232 2.53190 2.34894 2.68450 3.34430 2.70069 2.33727 2.83897 2.82125 2.09238 2.08005 2.08156 2.08818 2.07974 2.09341 2.08645 2.07923 2.08768 2.07597 2.08121 2.07394 3.35110 2.64599 2.64587 2.63440 2.06670 2.63260 2.06372 2.63581 2.06610 2.63847 2.06606 2.06530 1.95556 1.46301 2.02378 1.96160 1.97246 2.03361 2.04129 2.11767 2.12134 1.94020 1.79379 1.94943 1.92801 1.92908 1.91938 2.05071 2.11285 2.11532 2.02117 2.17917 2.08161 2.21743 1.96664 2.08485 2.03390 2.07922 2.17006 2.11145 2.13720 2.02546 2.02355 2.07370 2.18476 1.99102 1.95625 1.89372 1.86703 1.85324 1.89816 1.97123 1.89888 1.95403 1.89266 1.85608 1.88833 1.94716 1.95084 1.93242 1.88877 1.85683 1.88408 1.92180 1.93034 1.92601 1.90775 1.89484 1.88230 1.81650 2.05328 2.13619 2.09275 2.09470 2.09230 2.09616 2.08606 2.09220 2.10491 2.09937 2.08528 2.09847 2.10829 2.07847 2.09642 2.08511 2.09908 2.09900 -2.91238 0.14898 1.42147 -1.80036 -0.61248 2.44887 -1.65498 1.67011 2.68513 -0.27296 0.36915 -2.58894 0.62111 -2.56987 2.91309 -0.27789 -1.05906 2.03314 -0.05794 3.13774 -3.11911 0.07657 0.99560 3.09804 -1.09899 -2.22992 -0.12748 1.95867 2.53697 -0.70311 -1.68354 1.35956 0.37333 -2.86675 0.67856 -2.51391 -1.30118 1.78954 2.85372 -0.33875 -1.27269 1.87146 0.79854 -2.34049 2.93253 -0.20650 -1.07929 1.03108 3.11242 3.03401 -1.13881 0.94253 0.90065 3.01102 -1.19083 0.05572 -3.03293 3.09516 0.00651 0.55159 -2.74012 -2.78459 0.20690 -2.34197 0.96767 0.02691 -2.97375 -3.11739 0.16513 -1.60561 0.51951 2.61587 1.39278 -2.76529 -0.66893 1.04024 -3.12545 -1.02421 -2.15569 -0.03819 2.06304 -2.73632 0.45270 -3.08975 0.05917 0.00564 -3.12862 3.09875 -0.04776 0.00562 -3.14089 -0.01211 -3.14128 3.12213 -0.00703 -0.01058 3.13514 3.13597 -0.00150 0.00722 -3.13001 3.13628 -0.00094 0.00419 3.14142 -3.14157 -0.00434 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 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0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00005 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -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 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -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 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00007 0.00004 -0.00007 0.00004 -0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00006 -0.00004 0.00005 0.00007 -0.00008 -0.00007 -0.00008 -0.00019 -0.00019 -0.00020 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00005 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00005 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2.85827 2.07581 2.83986 2.82125 2.67384 2.81367 2.85974 2.92111 2.96265 2.86555 2.07232 2.53190 2.34894 2.68451 3.34432 2.70069 2.33727 2.83897 2.82125 2.09238 2.08004 2.08157 2.08818 2.07974 2.09341 2.08646 2.07923 2.08768 2.07597 2.08121 2.07393 3.35110 2.64599 2.64587 2.63440 2.06670 2.63260 2.06372 2.63581 2.06610 2.63847 2.06606 2.06530 1.95556 1.46300 2.02378 1.96161 1.97246 2.03361 2.04130 2.11767 2.12134 1.94019 1.79380 1.94943 1.92801 1.92908 1.91938 2.05071 2.11285 2.11531 2.02117 2.17917 2.08161 2.21744 1.96663 2.08486 2.03390 2.07923 2.17005 2.11144 2.13722 2.02545 2.02355 2.07370 2.18476 1.99102 1.95624 1.89375 1.86704 1.85322 1.89815 1.97122 1.89888 1.95403 1.89267 1.85609 1.88833 1.94716 1.95084 1.93242 1.88877 1.85683 1.88408 1.92180 1.93034 1.92601 1.90775 1.89484 1.88229 1.81649 2.05329 2.13618 2.09275 2.09470 2.09230 2.09616 2.08607 2.09219 2.10492 2.09937 2.08528 2.09847 2.10829 2.07847 2.09642 2.08511 2.09908 2.09899 -2.91233 0.14891 1.42151 -1.80043 -0.61244 2.44880 -1.65500 1.67013 2.68512 -0.27293 0.36913 -2.58893 0.62110 -2.56989 2.91308 -0.27791 -1.05905 2.03314 -0.05800 3.13770 -3.11906 0.07664 0.99552 3.09797 -1.09907 -2.23012 -0.12767 1.95848 2.53696 -0.70312 -1.68354 1.35955 0.37333 -2.86676 0.67861 -2.51388 -1.30114 1.78957 2.85376 -0.33872 -1.27266 1.87149 0.79857 -2.34046 2.93255 -0.20648 -1.07928 1.03108 3.11242 3.03403 -1.13880 0.94254 0.90067 3.01103 -1.19081 0.05571 -3.03293 3.09515 0.00651 0.55163 -2.74008 -2.78458 0.20689 -2.34202 0.96765 0.02687 -2.97379 -3.11743 0.16509 -1.60592 0.51920 2.61556 1.39247 -2.76560 -0.66924 1.04022 -3.12546 -1.02423 -2.15572 -0.03822 2.06301 -2.73627 0.45275 -3.08976 0.05917 0.00564 -3.12861 3.09876 -0.04776 0.00562 -3.14089 -0.01212 -3.14128 3.12212 -0.00704 -0.01058 3.13513 3.13597 -0.00150 0.00722 -3.13000 3.13628 -0.00094 0.00419 3.14141 -3.14157 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000518 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.318187e-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 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 3 3 3 3 4 4 7 8 8 9 9 10 11 14 14 14 18 18 18 22 22 22 26 26 26 30 31 31 32 32 33 33 34 34 36 36 38 2 5 8 11 7 18 4 7 9 26 6 11 12 10 30 10 13 14 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 38 40 41 1.5125 1.0985 1.5028 1.4929 1.4149 1.4889 1.5133 1.5458 1.5678 1.5164 1.0966 1.3398 1.243 1.4206 1.7697 1.4291 1.2368 1.5023 1.4929 1.1072 1.1007 1.1015 1.105 1.1005 1.1078 1.1041 1.1003 1.1048 1.0986 1.1013 1.0975 1.7733 1.4002 1.4001 1.3941 1.0936 1.3931 1.0921 1.3948 1.0933 1.3962 1.0933 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 5 5 8 1 1 7 4 4 4 7 7 9 3 3 6 2 2 3 1 1 10 3 3 10 8 8 9 1 1 4 10 10 10 15 15 16 2 2 2 19 19 20 11 11 11 23 23 24 3 3 3 27 27 28 8 30 30 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 8 11 8 11 11 7 18 18 7 9 26 9 26 26 6 11 11 3 12 12 10 30 30 10 13 13 9 14 14 4 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 112.0452 83.8245 115.9541 112.3916 113.0134 116.517 116.9575 121.3338 121.5438 111.1654 102.7768 111.694 110.4671 110.5279 109.9726 117.497 121.0573 121.1987 115.8044 124.8574 119.2672 127.0495 112.6804 119.4533 116.5337 119.1307 124.3354 120.9771 122.4523 116.0505 115.9409 118.8143 125.1775 114.0772 112.0849 108.5023 106.9731 106.1826 108.7565 112.9429 108.7977 111.9576 108.4416 106.3456 108.1935 111.5642 111.7747 110.7194 108.2188 106.3883 107.95 110.111 110.6001 110.352 109.3061 108.5661 107.8476 104.0776 117.6442 122.3944 119.9058 120.0176 119.8801 120.1009 119.5227 119.8741 120.6026 120.285 119.4777 120.2335 120.7963 119.0875 120.1158 119.4678 120.2682 120.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 11 11 2 2 5 5 11 11 2 2 5 5 8 8 1 1 18 18 1 1 1 7 7 7 7 7 9 9 26 26 4 4 9 9 26 26 4 4 7 7 26 26 4 4 4 7 7 7 9 9 9 3 3 6 6 1 1 30 30 1 10 3 3 13 13 8 8 8 9 9 9 1 1 1 4 4 4 8 8 30 30 33 33 30 30 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 18 18 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 11 11 11 11 10 10 10 10 30 30 10 10 10 10 14 14 14 14 14 14 22 22 22 22 22 22 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 7 18 7 18 7 18 10 30 10 30 10 30 4 22 4 22 4 22 3 12 3 12 19 20 21 19 20 21 6 11 6 11 6 11 2 12 2 12 2 12 10 13 10 13 10 13 27 28 29 27 28 29 27 28 29 1 22 1 22 9 14 9 14 31 31 8 14 8 14 15 16 17 15 16 17 23 24 25 23 24 25 32 33 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 -166.867 8.5357 81.4441 -103.1531 -35.0928 140.31 -94.8237 95.6903 153.8466 -15.6395 21.1508 -148.3352 35.5868 -147.2429 166.9078 -15.9219 -60.6798 116.4905 -3.3196 179.7793 -178.712 4.387 57.0436 177.5046 -62.9675 -127.7651 -7.3041 112.2238 145.3579 -40.2854 -96.4595 77.8973 21.3903 -164.2529 38.8786 -144.0363 -74.552 102.5331 163.5062 -19.4087 -72.9199 107.2269 45.7532 -134.1001 168.0215 -11.8317 -61.8385 59.0764 178.3284 173.8361 -65.249 54.003 51.6037 172.5186 -68.2294 3.1923 -173.7742 177.3395 0.373 31.6035 -156.9972 -159.545 11.8543 -134.1848 55.4433 1.5419 -170.3834 -178.6134 9.4613 -91.9947 29.7656 149.8783 79.8003 -158.4395 -38.3268 59.6012 -179.075 -58.6832 -123.5122 -2.1884 118.2035 -156.7795 25.9379 -177.0299 3.3904 0.3232 -179.2565 177.5452 -2.7366 0.3222 -179.9596 -0.6941 -179.9818 178.8847 -0.4031 -0.6062 179.6301 179.6776 -0.0861 0.4135 -179.3362 179.6959 -0.0539 0.24 179.9898 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 429 A 407 A 407 695 429 83 83 2011.2318731043 41 41 41 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0571823237 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.512522 0.000000 2.774966 2.509116 0.000000 2.402916 2.854671 1.513309 0.000000 1.098471 2.177516 3.858789 3.337553 0.000000 3.428801 3.927085 2.241675 1.096623 4.275254 0.000000 2.496025 1.414938 1.545782 2.523642 3.422564 3.460664 0.000000 1.502810 2.014230 2.866841 3.039005 2.173193 4.055532 2.689139 0.000000 3.132093 3.182280 1.567767 2.407775 4.186112 3.036135 2.557760 2.479996 0.000000 2.617061 2.942091 2.549937 3.026637 3.478060 3.856235 2.948312 1.420579 1.429144 0.000000 1.492937 2.548157 2.485410 1.339825 2.172041 2.126009 2.916033 2.547679 3.070501 3.065468 0.000000 3.675600 2.357437 2.411057 3.596347 4.510660 4.391776 1.243004 3.748192 3.365023 3.885429 4.124401 0.000000 4.347076 4.381891 2.423947 3.249991 5.392297 3.542907 3.576075 3.630618 1.236829 2.359278 4.108051 4.144973 0.000000 3.956691 4.297754 3.911794 4.426564 4.640780 5.126206 4.317269 2.562299 2.487008 1.502319 4.445632 5.082816 2.812483 0.000000 4.609925 4.626607 4.349591 5.147481 5.297003 5.890635 4.537072 3.149862 2.979224 2.200043 5.259788 5.063518 3.164019 1.107239 0.000000 4.124726 4.685791 4.713026 4.996657 4.573699 5.722592 4.999589 2.743839 3.405232 2.170712 4.735298 5.847525 3.837636 1.100713 1.774573 0.000000 4.629024 5.062488 4.153506 4.593387 5.382252 5.083114 4.888446 3.395305 2.604483 2.126168 4.800249 5.646719 2.473831 1.101516 1.766110 1.790147 0.000000 2.616649 1.488928 3.911011 4.288369 2.716270 5.333400 2.534412 3.038203 4.551412 4.138881 3.832939 2.916243 5.720760 5.296858 5.442896 5.542566 6.201643 0.000000 2.932215 2.172713 4.595991 4.961713 2.803821 6.043905 3.326820 3.003923 4.916766 4.198662 4.351564 3.743623 6.079705 5.121212 5.204108 5.185465 6.127491 1.105017 0.000000 3.515874 2.117580 4.124806 4.795241 3.777769 5.798196 2.592917 3.755535 4.836600 4.619403 4.603700 2.466111 5.899479 5.721727 5.688376 6.102031 6.606145 1.100548 1.789325 0.000000 2.958479 2.162775 4.516808 4.607709 2.766676 5.575099 3.230227 3.776826 5.344966 4.977356 4.002615 3.624627 6.539160 6.205178 6.451678 6.381642 7.078539 1.107785 1.771231 1.788774 0.000000 2.570260 3.849058 3.898607 2.515706 2.677599 2.782348 4.379844 3.660988 4.360198 4.230850 1.492942 5.566776 5.271511 5.424955 6.363941 5.502127 5.682140 4.920085 5.337394 5.807177 4.845669 0.000000 2.874306 4.026112 4.565137 3.260016 2.632918 3.579452 4.746740 4.191489 5.210829 5.011102 2.158613 5.865059 6.207819 6.248184 7.131117 6.261732 6.621844 4.821036 5.249643 5.748990 4.503425 1.104104 0.000000 3.506532 4.654707 4.180107 2.674301 3.750745 2.480664 4.927501 4.511780 4.697737 4.831523 2.158289 6.059977 5.422569 5.993839 6.961793 6.161185 6.070997 5.814197 6.325387 6.617812 5.733072 1.100283 1.785858 0.000000 2.855019 4.319855 4.480705 3.223242 2.791498 3.528579 4.981156 3.628436 4.581931 4.177509 2.148579 6.213374 5.451613 5.138548 6.147583 5.019610 5.379348 5.345041 5.553038 6.306652 5.351664 1.104753 1.768566 1.783347 0.000000 4.243864 3.789871 1.516386 2.507198 5.302532 2.652605 2.516502 4.351858 2.526139 3.827818 3.749808 2.738264 2.721883 4.984544 5.276938 5.918711 5.013662 5.032052 5.829909 4.991194 5.587960 5.014736 5.667322 5.032409 5.706050 0.000000 4.820412 4.637503 2.156805 2.773418 5.886039 2.553101 3.473335 4.846930 2.692614 4.096516 4.095624 3.806565 2.477067 5.085883 5.464418 6.035675 4.876375 5.976318 6.714114 6.019445 6.528582 5.187269 5.972757 5.019742 5.803326 1.098555 0.000000 4.548789 4.021215 2.165070 2.760037 5.518058 2.763186 2.809151 4.968396 3.492372 4.687431 3.948104 2.890218 3.801157 5.955657 6.275287 6.832464 6.041062 5.132438 6.064454 5.046910 5.501155 5.096039 5.590082 5.035071 5.945516 1.101326 1.794364 0.000000 4.823697 4.104704 2.159042 3.459420 5.884615 3.727740 2.712497 4.700742 2.833292 4.089394 4.602572 2.496483 2.858127 5.076295 5.135598 6.085294 5.144712 5.176415 5.927346 4.928396 5.855942 5.959998 6.587284 6.067799 6.597580 1.097479 1.782984 1.777152 0.000000 2.727890 3.083006 4.577555 4.761180 2.698656 5.777133 4.072261 1.769730 4.071019 2.760863 4.036894 4.912974 5.097933 3.122326 3.441843 2.762720 4.155666 3.345506 2.699194 4.103357 4.051166 4.839231 5.148422 5.826503 4.551887 6.028813 6.567859 6.631151 6.237137 0.000000 3.992151 3.725084 5.038606 5.694268 4.200562 6.725405 4.350408 2.793442 4.387066 3.237683 5.298347 4.805586 5.216617 3.193242 2.897457 3.071082 4.283845 3.736742 3.015433 4.060060 4.686711 6.350755 6.710207 7.272181 6.174229 6.277198 6.881580 6.974781 6.172171 1.773324 0.000000 5.271982 5.092825 6.401941 7.034831 5.337694 8.046334 5.742819 4.067027 5.620960 4.415175 6.581606 6.130355 6.325659 3.988012 3.544096 3.618324 5.007427 4.944864 4.071447 5.226827 5.822376 7.521810 7.859903 8.464499 7.214684 7.613488 8.171920 8.347081 7.453601 2.722014 1.400198 0.000000 4.177075 3.454490 4.511962 5.487054 4.634778 6.501873 3.687242 3.069183 4.008592 3.253167 5.382855 3.832699 4.754995 3.418153 2.885718 3.727653 4.413303 3.482727 3.060737 3.446441 4.562491 6.652413 7.042385 7.485962 6.683780 5.526065 6.219547 6.213779 5.224177 2.786653 1.400132 2.424006 0.000000 6.409054 5.998250 7.176388 8.009981 6.562953 9.012205 6.453222 5.180653 6.382682 5.345489 7.705397 6.604121 6.942923 4.805476 4.082750 4.604859 5.738215 5.746401 4.925074 5.785682 6.676636 8.753907 9.108361 9.666856 8.510262 8.223080 8.803200 8.977942 7.885932 4.029978 2.420121 1.394067 2.795691 0.000000 5.555901 5.632413 7.009336 7.450914 5.455845 8.441238 6.433906 4.417395 6.186232 4.859917 6.844489 6.957489 6.911887 4.350240 4.098564 3.713735 5.324549 5.494328 4.546208 5.935220 6.254586 7.599186 7.903707 8.567474 7.152506 8.312340 8.816703 9.040661 8.258348 2.837910 2.163884 1.093649 3.414668 2.160731 0.000000 5.545506 4.694410 5.560089 6.694120 6.007088 7.666957 4.725766 4.438803 5.019705 4.429860 6.712145 4.563676 5.546703 4.333867 3.514307 4.679115 5.217199 4.559520 4.136744 4.260029 5.622131 8.019729 8.415096 8.823194 8.063199 6.344878 7.031368 7.045867 5.830683 4.069382 2.413185 2.784728 1.393112 2.410597 3.878303 0.000000 3.527470 2.601970 3.526984 4.587343 4.154798 5.594761 2.622975 2.617157 3.268871 2.793136 4.618205 2.763425 4.108067 3.388269 3.054137 3.909874 4.299196 2.861971 2.787938 2.769412 3.968372 5.985418 6.385107 6.756274 6.168378 4.506522 5.270933 5.143885 4.233643 2.946559 2.162457 3.413194 1.092073 3.887757 4.315429 2.163884 0.000000 6.530223 5.840350 6.821433 7.868062 6.853379 8.850341 6.032432 5.337309 6.130989 5.356258 7.767670 5.941346 6.604236 4.956169 4.072142 5.063736 5.833170 5.592387 4.960248 5.381930 6.597977 8.978500 9.359890 9.831878 8.889081 7.669811 8.299589 8.406093 7.173259 4.569381 2.797993 2.418700 2.425266 1.394811 3.409672 1.396220 3.416583 0.000000 7.383900 7.043668 8.240509 9.037776 7.464220 10.032331 7.540193 6.153166 7.389515 6.310395 8.686497 7.693373 7.901443 5.635725 4.914605 5.315913 6.510520 6.740512 5.858207 6.795647 7.622914 9.667693 10.009175 10.594464 9.350807 9.292955 9.843955 10.063173 8.949241 4.874894 3.407940 2.153800 3.889003 1.093335 2.480588 3.405124 4.981064 2.162551 0.000000 6.006262 4.968039 5.577516 6.863299 6.575060 7.781652 4.724483 5.011913 5.180820 4.882990 7.061889 4.292664 5.593235 4.908314 4.057375 5.434481 5.676965 4.852331 4.640023 4.329999 5.907324 8.454248 8.859075 9.186168 8.615586 6.119077 6.837904 6.775761 5.448261 4.934656 3.400167 3.878018 2.148721 3.404100 4.971573 1.093314 2.480622 2.162548 4.312640 0.000000 7.570876 6.801318 7.681577 8.811333 7.916869 9.770574 6.887901 6.387782 6.997436 6.326408 8.784618 6.655716 7.363388 5.864573 4.898873 6.016505 6.659871 6.503671 5.910194 6.172531 7.498416 10.028965 10.415526 10.862299 9.961087 8.403303 9.026803 9.136038 7.802311 5.662147 3.890893 3.410035 3.414589 2.162568 4.313003 2.163786 4.318171 1.092911 2.496213 2.495597 0.000000 C19H19O2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.26709999999986 AuxInfo=1/0/N:22,18,14,26,38,34,36,32,33,4,11,2,10,31,1,8,7,9,3,12,13,30/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1,21.1/rA:41CC3CC3HHC3C3C3C3C3O1O1CHHHCHHHCHHHCHHHSC3C3C3C3HC3HC3HHH/rB:s1;;s3;s1;s4;s2s3;s1;s3;s8s9;s1s4;s7;s9;s10;s14;s14;s14;s2;s18;s18;s18;s11;s22;s22;s22;s3;s26;s26;s26;s8;s30;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635989 0.2159846 0.2017964 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 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= 428 426 427 428 428 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1282.30760636221 -1282.30760636 1 1.272294643954e+03 -7.045497515673e+03 2.479729689844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294586798 LenY= 4294402316 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12366 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3486640130. 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= 83028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 3.34D+02 1.26D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 8.46D+01 1.23D+00. 123 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 8.96D-01 1.12D-01. 123 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 3.98D-03 6.30D-03. 123 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 1.27D-05 2.42D-04. 115 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 2.08D-08 1.09D-05. 31 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 2.67D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.00D-09 XBig12= 2.86D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.21D-15 Solved reduced A of dimension 764 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.074 -6.720 309.404 10.483 -3.064 276.865 372.004 -19.197 401.886 11.895 -7.493 359.554 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT7949.700S Thu Dec 8 00:08:43 2022 -88.99625 -19.12391 -19.12375 -10.26515 -10.25419 -10.25132 -10.24721 -10.22849 -10.22734 -10.22498 -10.22337 -10.22261 -10.22193 -10.21056 -10.20939 -10.20646 -10.20407 -10.19556 -10.19377 -10.19124 -10.18665 -10.17599 -7.99594 -5.93833 -5.93418 -5.92899 -0.98276 -0.97512 -0.87770 -0.86236 -0.80873 -0.77301 -0.76198 -0.74956 -0.74780 -0.71389 -0.69028 -0.66883 -0.64790 -0.63060 -0.60815 -0.59453 -0.57375 -0.55370 -0.53011 -0.51000 -0.48189 -0.47843 -0.46689 -0.45718 -0.45073 -0.44019 -0.42444 -0.42009 -0.40408 -0.40194 -0.39780 -0.39438 -0.38731 -0.38477 -0.38380 -0.38051 -0.37692 -0.37236 -0.36758 -0.34769 -0.34393 -0.34108 -0.33498 -0.33070 -0.32873 -0.32266 -0.32030 -0.31343 -0.30353 -0.28731 -0.25626 -0.23925 -0.23850 -0.21258 -0.20161 -0.18639 -0.12908 -0.00954 0.00684 0.00993 0.04309 0.07237 0.09705 0.09950 0.11235 0.11547 0.12672 0.12908 0.13007 0.13356 0.14380 0.14444 0.15893 0.16195 0.16674 0.16949 0.17475 0.18087 0.18563 0.18831 0.19182 0.19230 0.19967 0.20132 0.21316 0.24653 0.25454 0.26279 0.27525 0.27745 0.29095 0.29691 0.30023 0.31323 0.31896 0.32176 0.32667 0.33797 0.34384 0.35645 0.37731 0.38657 0.39950 0.41328 0.42152 0.42812 0.43184 0.44596 0.45383 0.45710 0.47249 0.47655 0.48137 0.48294 0.49268 0.50045 0.50566 0.51239 0.51357 0.52011 0.52718 0.53293 0.53653 0.55066 0.56382 0.57349 0.57878 0.58579 0.60014 0.60567 0.61528 0.62261 0.62677 0.63494 0.64147 0.65218 0.65692 0.66283 0.66968 0.67331 0.67978 0.68243 0.68311 0.69132 0.69555 0.69742 0.70283 0.70692 0.71098 0.71281 0.72043 0.72293 0.72577 0.72849 0.73166 0.73457 0.73812 0.74181 0.74664 0.74777 0.75196 0.75667 0.75976 0.76792 0.76971 0.77392 0.77819 0.78493 0.79071 0.79919 0.80322 0.80869 0.81186 0.82917 0.83277 0.84170 0.85098 0.86099 0.87357 0.88458 0.88974 0.89133 0.92033 0.92902 0.94676 0.95077 0.96869 0.97395 0.98192 0.98858 1.01001 1.01704 1.04255 1.04884 1.06326 1.07546 1.09538 1.11256 1.12544 1.14780 1.16773 1.17963 1.19638 1.20796 1.21719 1.22699 1.22991 1.24123 1.24866 1.27039 1.27979 1.28725 1.29058 1.29850 1.31287 1.32666 1.33946 1.34573 1.35511 1.38237 1.38883 1.39525 1.42080 1.46698 1.47116 1.49806 1.50445 1.51435 1.53971 1.54815 1.56435 1.57142 1.58224 1.59208 1.60029 1.60510 1.61422 1.62353 1.63683 1.65317 1.67292 1.68875 1.70085 1.70689 1.71010 1.71947 1.72966 1.74059 1.74847 1.76349 1.77384 1.77870 1.78381 1.79457 1.79790 1.80764 1.81397 1.81447 1.81914 1.83481 1.83892 1.84138 1.84418 1.85617 1.85728 1.86335 1.87389 1.88560 1.88956 1.89473 1.90215 1.91271 1.92780 1.93523 1.94244 1.95193 1.95792 1.97003 1.97546 1.98424 1.98923 1.99870 2.00857 2.01339 2.02348 2.03347 2.05019 2.07084 2.07156 2.08994 2.09475 2.09755 2.10746 2.11316 2.12571 2.13929 2.15242 2.16482 2.17548 2.19891 2.20988 2.21681 2.23509 2.24047 2.26194 2.27849 2.30013 2.30926 2.31646 2.32088 2.32462 2.33701 2.33785 2.35334 2.36365 2.38007 2.38480 2.40596 2.40839 2.41998 2.44150 2.45405 2.46181 2.46799 2.49546 2.51125 2.51950 2.54809 2.55296 2.56637 2.58210 2.59266 2.62054 2.63703 2.65090 2.65365 2.66787 2.67797 2.68191 2.70220 2.71110 2.75009 2.75950 2.76433 2.76771 2.78656 2.79489 2.79560 2.80296 2.83137 2.85169 2.86185 2.87547 2.90059 2.90731 2.92014 2.92408 2.94516 2.96030 2.97667 2.98604 3.00211 3.00902 3.01650 3.03001 3.05306 3.06732 3.07121 3.09587 3.14995 3.15528 3.15890 3.22144 3.23223 3.24108 3.36010 3.46762 3.49204 3.64362 3.70850 3.71601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C C C O O C H H H C H H H C H H H C H H H S C C C C H C H C H H H 0.097051 -0.352303 -0.377568 -0.103445 0.011334 0.010887 0.236313 -0.313997 0.127775 -0.117814 -0.029387 -0.362877 -0.342949 0.034659 0.028555 0.017239 0.026230 0.054814 0.021715 0.024192 0.025454 0.024223 0.049879 0.038158 0.053071 0.079008 0.018980 0.011718 0.019529 0.048064 -0.103950 -0.024842 -0.009380 -0.045598 0.029968 -0.032441 0.053650 -0.043911 0.040447 0.039347 0.038199 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 10 11 12 13 14 18 22 26 30 31 32 33 34 36 38 C C C C C C C C C O O C C C C S C C C C C C 0.108386 -0.352303 -0.377568 -0.092558 0.236313 -0.313997 0.127775 -0.117814 -0.029387 -0.362877 -0.342949 0.106684 0.126174 0.165332 0.129235 0.048064 -0.103950 0.005126 0.044271 -0.005151 0.006906 -0.005712 -1.00000 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