Gaussian 16 GINC-KIMIK2158 DGARAY Auto-generated job for TS1 AM64L-G16RevA.03 4-Oct-2022 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 69 69 C1[X(C7H14O2PRh)] C1[X(C7H14O2PRh)] RwB97XD Gen FTS #p opt=(ts,noeigentest,calcfc,maxstep=2) freq pseudo=read WB97XD gen scrf(smd,solvent=toluene) 249.952961 0 1 AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4315,-.4039,-1.7679;.5777,-2.2969,-.1977;.9521,-1.952,-1.51;1.9926,-1.9925,-1.804;.2563,-2.152,-2.318;-.4133,-2.6978,-.0211;1.3435,-2.655,.479;.7088,-.1056,-.1928;-1.6543,.2053,.0812;-2.2769,1.8784,-.2867;-2.3011,-.0827,1.7624;-2.7582,-.8395,-.929;-2.565,-.6502,-1.9863;-3.8123,-.6431,-.7195;-2.5522,-1.8927,-.7299;-2.0429,2.1272,-1.323;-1.7637,2.5972,.3543;-3.3551,1.9623,-.1301;-1.8001,.5929,2.4578;-2.0721,-1.1057,2.066;-3.3805,.0761,1.8234;1.4921,1.5357,-.7174;1.9333,2.5386,-1.0425;1.4227,-.0905,1.5797;1.8168,-.0891,2.6511;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-3049.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB chk=TS1.chk #p opt=(ts,noeigentest,calcfc,maxstep=2) freq pseudo=read WB97XD gen s 1/5=1,8=2,10=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=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=13/2 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=1,18=20,25=1/1,2,3,16 1/5=1,8=2,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13/2 7//1,2,3,16 1/5=1,8=2,11=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 Auto-generated job for TS1 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 1 12 12 1 1 1 1 103 31 12 12 12 1 1 1 1 1 1 1 1 1 12 16 12 16 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 1 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 -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 /mnt/data/applications/G16/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 1 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 24 8 3 6 7 8 4 5 8 9 22 24 10 11 12 16 17 18 19 20 21 13 14 15 23 25 1.6269 1.4076 1.0835 1.0828 2.1952 1.082 1.0849 2.281 2.3992 1.8928 1.9109 1.8228 1.8242 1.8251 1.0912 1.0912 1.0927 1.0913 1.0914 1.0927 1.0913 1.0925 1.0915 1.1429 1.1415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 6 7 2 2 4 4 5 1 1 1 1 1 2 2 2 3 3 3 9 9 22 8 8 8 10 10 11 9 9 9 16 16 17 9 9 9 19 19 20 9 9 9 13 13 14 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 8 8 4 5 5 8 8 2 3 9 22 24 9 22 24 9 22 24 22 24 24 10 11 12 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 13 14 15 14 15 15 119.0679 118.4 114.9984 115.0609 106.6477 119.9905 118.5971 114.0456 106.8444 120.7273 78.7347 46.4252 88.0766 87.7769 164.4004 94.0598 152.8366 91.85 106.0145 119.8507 120.1468 109.077 105.1284 95.487 115.616 115.7244 117.2825 102.1109 101.9557 101.8472 109.1308 108.9897 112.2437 107.8676 109.2799 109.2299 109.0734 109.2642 112.2561 107.8591 109.1415 109.1469 109.2606 111.993 109.7096 108.9942 108.0994 108.7005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 8 8 8 8 22 24 22 24 23 25 23 25 10 11 10 11 -1 -1 -2 -2 178.3183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2622 180.4968 179.5886 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 6 6 7 7 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 1 1 1 2 2 2 3 3 3 22 22 22 24 24 24 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 5 4 5 1 9 22 24 1 9 22 24 1 9 22 24 1 9 22 24 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 14 15 13 14 15 13 14 15 -151.7928 -3.533 -3.5599 144.7 -91.083 -3.8598 -152.7348 101.4518 140.1067 -132.6701 78.4549 -27.3585 97.7708 169.0303 45.198 -72.2397 -34.7006 36.5589 -87.2735 155.2889 -85.4928 155.2146 34.89 -164.053 76.6543 -43.6703 -128.8427 111.8646 -8.4599 1.4874 -117.8053 121.8702 102.9253 -16.3674 -136.692 59.5408 -58.0283 -179.1637 -173.9328 68.4982 -52.6372 -68.8586 173.5724 52.437 58.8069 -58.8761 179.8963 -67.6492 174.6679 53.4403 -172.8079 69.5091 -51.7185 -60.4518 178.6874 57.8909 66.8812 -53.9796 -174.7761 172.1616 51.3008 -69.4957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04774 0.00043 0.00108 0.00175 0.00254 0.00285 0.01177 0.01249 0.01511 0.01738 0.01923 0.02165 0.02286 0.02504 0.02839 0.02856 0.03005 0.03804 0.03909 0.03986 0.04026 0.04031 0.04097 0.04126 0.04687 0.04741 0.05191 0.06538 0.06894 0.07693 0.07814 0.08320 0.08605 0.10051 0.10359 0.11028 0.11033 0.11190 0.11318 0.11923 0.12112 0.12188 0.12604 0.13408 0.13910 0.14223 0.14371 0.15760 0.19321 0.20996 0.21951 0.22117 0.23220 0.33871 0.33895 0.33973 0.34318 0.34392 0.34431 0.34745 0.34755 0.34781 0.35148 0.35640 0.36012 0.36413 0.36910 1.12342 1.15434 1.387778781e-17 0.00000000e+00 Linear search 1 2 0.00027563 0.00000003 0.00000002 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 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 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 3.07783 2.66297 2.04750 2.04610 4.14429 2.04470 2.05041 4.30533 4.51859 3.58197 3.61384 3.44475 3.44695 3.44909 2.06214 2.06213 2.06490 2.06228 2.06247 2.06495 2.06237 2.06458 2.06249 2.15927 2.15715 2.07763 2.06549 2.00620 2.00815 1.86653 2.09319 2.06808 1.98936 1.86745 2.11099 1.36999 0.80651 1.54493 1.53056 2.85175 1.65159 2.66933 1.59766 1.86439 2.08829 2.08511 1.89001 1.84416 1.67138 2.01631 2.02047 2.04946 1.78211 1.77808 1.77704 1.90463 1.90281 1.95875 1.88276 1.90702 1.90635 1.90357 1.90616 1.95931 1.88267 1.90517 1.90542 1.90738 1.95401 1.91516 1.90216 1.88698 1.89691 3.11153 3.11128 3.15108 3.13253 -2.64651 -0.06704 -0.06422 2.51525 -1.58447 -0.05664 -2.64465 1.79080 2.44743 -2.30793 1.38724 -0.46049 1.71649 2.95389 0.80151 -1.24092 -0.60055 0.63685 -1.51552 2.72522 -1.46252 2.73942 0.63735 -2.82964 1.37230 -0.72977 -2.21351 1.98844 -0.11363 0.05732 -2.02392 2.15720 1.83204 -0.24921 -2.35127 1.04089 -1.01151 -3.12585 -3.03413 1.19665 -0.91769 -1.20120 3.02958 0.91524 1.02371 -1.02989 3.13746 -1.18174 3.04784 0.93200 -3.01548 1.21410 -0.90174 -1.04621 3.12786 1.02008 1.17465 -0.93447 -3.04225 3.01154 0.90242 -1.20536 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00009 0.00004 0.00014 -0.00002 0.00009 0.00009 -0.00009 -0.00018 0.00008 -0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 0.00010 0.00021 0.00017 0.00006 0.00009 0.00020 0.00017 0.00009 0.00006 0.00017 0.00017 0.00008 0.00006 0.00016 0.00017 0.00027 0.00030 0.00024 0.00027 0.00029 0.00024 0.00026 0.00029 0.00024 0.00031 0.00033 0.00028 0.00027 0.00029 0.00024 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00015 0.00015 0.00016 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00009 0.00004 0.00014 -0.00002 0.00009 0.00009 -0.00009 -0.00018 0.00008 -0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 0.00010 0.00021 0.00017 0.00006 0.00009 0.00020 0.00017 0.00009 0.00006 0.00017 0.00017 0.00008 0.00006 0.00016 0.00017 0.00027 0.00030 0.00024 0.00027 0.00029 0.00024 0.00026 0.00029 0.00024 0.00031 0.00033 0.00028 0.00027 0.00029 0.00024 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00015 0.00015 0.00016 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 3.07782 2.66298 2.04750 2.04610 4.14427 2.04470 2.05041 4.30531 4.51859 3.58197 3.61386 3.44475 3.44695 3.44910 2.06214 2.06213 2.06490 2.06228 2.06247 2.06495 2.06237 2.06458 2.06249 2.15926 2.15715 2.07763 2.06548 2.00619 2.00815 1.86655 2.09319 2.06808 1.98935 1.86745 2.11100 1.36999 0.80653 1.54497 1.53058 2.85165 1.65163 2.66947 1.59764 1.86447 2.08838 2.08502 1.88983 1.84424 1.67137 2.01625 2.02048 2.04950 1.78211 1.77807 1.77704 1.90463 1.90282 1.95875 1.88276 1.90702 1.90635 1.90357 1.90615 1.95931 1.88267 1.90518 1.90542 1.90739 1.95401 1.91516 1.90216 1.88698 1.89690 3.11150 3.11128 3.15107 3.13252 -2.64652 -0.06705 -0.06425 2.51522 -1.58440 -0.05654 -2.64444 1.79097 2.44749 -2.30784 1.38745 -0.46033 1.71657 2.95395 0.80168 -1.24075 -0.60047 0.63691 -1.51536 2.72539 -1.46225 2.73972 0.63760 -2.82937 1.37259 -0.72953 -2.21324 1.98872 -0.11340 0.05763 -2.02359 2.15748 1.83230 -0.24891 -2.35103 1.04089 -1.01151 -3.12586 -3.03414 1.19664 -0.91770 -1.20121 3.02957 0.91522 1.02365 -1.02994 3.13740 -1.18175 3.04784 0.93200 -3.01548 1.21411 -0.90173 -1.04606 3.12801 1.02024 1.17474 -0.93437 -3.04215 3.01164 0.90253 -1.20525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000973 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.943395e-10 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 1 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 24 8 3 6 7 8 4 5 8 9 22 24 10 11 12 16 17 18 19 20 21 13 14 15 23 25 1.6287 1.4092 1.0835 1.0827 2.1931 1.082 1.085 2.2783 2.3911 1.8955 1.9124 1.8229 1.824 1.8252 1.0912 1.0912 1.0927 1.0913 1.0914 1.0927 1.0914 1.0925 1.0914 1.1426 1.1415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 7 2 2 4 4 5 1 1 1 1 1 2 2 2 3 3 3 9 9 22 8 8 8 10 10 11 9 9 9 16 16 17 9 9 9 19 19 20 9 9 9 13 13 14 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 8 8 4 5 5 8 8 2 3 9 22 24 9 22 24 9 22 24 22 24 24 10 11 12 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 13 14 15 14 15 15 119.0393 118.3436 114.9466 115.0587 106.9444 119.931 118.4921 113.9817 106.9969 120.9509 78.4947 46.2096 88.5182 87.6948 163.393 94.6293 152.9413 91.539 106.8215 119.6503 119.4677 108.2898 105.6626 95.763 115.5259 115.7643 117.4253 102.1073 101.8766 101.8167 109.1273 109.0229 112.2283 107.8743 109.2641 109.2257 109.0665 109.2148 112.2602 107.869 109.1585 109.1725 109.285 111.9568 109.7304 108.986 108.1159 108.6847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 8 8 8 22 24 22 23 25 23 10 11 10 -1 -1 -2 178.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.263 180.5438 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 6 6 7 7 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 1 1 1 2 2 2 3 3 3 22 22 22 24 24 24 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 5 4 5 1 9 22 24 1 9 22 24 1 9 22 24 1 9 22 24 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 14 15 13 14 15 13 14 -151.6338 -3.8409 -3.6796 144.1134 -90.7832 -3.2453 -151.5273 102.6052 140.2273 -132.2349 79.4832 -26.3843 98.3474 169.2455 45.9234 -71.0997 -34.4091 36.489 -86.8331 156.1438 -83.7964 156.9571 36.5175 -162.1265 78.6271 -41.8125 -126.8245 113.929 -6.5106 3.2844 -115.962 123.5984 104.9681 -14.2784 -134.718 59.6387 -57.9553 -179.0982 -173.8427 68.5633 -52.5796 -68.8239 173.5821 52.4391 58.6545 -59.0081 179.7633 -67.709 174.6284 53.3998 -172.7745 69.5629 -51.6657 -59.9432 179.2133 58.4463 67.3022 -53.5413 -174.3082 172.5487 51.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 8 SDD 23 25 2 3 10 11 12 22 24 1 4 5 6 7 13 14 15 16 17 18 19 20 21 9 def2tzvp 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.7200000 5.8200000 225.34775400 32.82318900 0.00000000 0.00000000 P - G 2 2 10.4200000 5.4500000 158.70941200 26.44410000 0.00000000 0.00000000 D - G 2 2 8.8200000 3.8700000 62.75862600 10.97871900 0.00000000 0.00000000 F - G 2 2 12.3100000 6.1600000 -30.09345600 -5.21848200 0.00000000 0.00000000 9 15 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 25 25 25 1.00e+00 60 F Grimme-D2 -0.0204446928 PCM SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.952961 AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4315,-.4039,-1.7679;.5777,-2.2969,-.1977;.9521,-1.952,-1.51;1.9926,-1.9925,-1.804;.2563,-2.152,-2.318;-.4133,-2.6978,-.0211;1.3434,-2.655,.479;.7088,-.1056,-.1928;-1.6543,.2053,.0812;-2.2769,1.8784,-.2867;-2.3011,-.0827,1.7624;-2.7582,-.8395,-.929;-2.565,-.6502,-1.9863;-3.8123,-.6431,-.7195;-2.5522,-1.8927,-.7299;-2.0429,2.1272,-1.323;-1.7637,2.5972,.3543;-3.3551,1.9623,-.1301;-1.8001,.5929,2.4578;-2.0721,-1.1057,2.066;-3.3805,.0761,1.8234;1.4921,1.5357,-.7174;1.9333,2.5386,-1.0425;1.4227,-.0905,1.5797;1.8168,-.0891,2.6511;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 0.000000 2.463785 0.000000 1.653444 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3.090469 1.091497 1.767060 1.774730 0.000000 3.567530 5.263743 5.064037 5.786943 4.958645 5.256566 6.130573 3.719551 2.411815 1.091189 3.803976 3.077110 2.902887 3.342153 4.095289 0.000000 4.281249 5.453335 5.616535 6.311340 5.811742 5.477326 6.103674 3.703765 2.409916 1.091220 3.074606 3.800888 4.082382 3.981087 4.685780 1.764122 0.000000 4.755998 5.797617 5.981383 6.858570 5.895458 5.512024 6.615611 4.560227 2.454474 1.092711 2.979000 2.973980 3.300713 2.710048 3.983168 1.781040 1.780513 0.000000 4.881625 4.588764 5.458416 6.263538 5.879797 4.347047 4.934209 3.715979 2.412389 3.067906 1.091314 3.800034 4.677636 3.958720 4.111641 4.087510 2.905722 3.315185 0.000000 4.632378 3.683031 4.759126 5.681961 5.073040 3.105195 4.072428 3.719623 2.415038 3.805515 1.091393 3.084100 4.107479 3.316791 2.943994 4.683801 4.090982 3.985156 1.764268 0.000000 5.259189 5.038221 5.830587 6.804945 5.944933 4.461061 5.619788 4.562963 2.455923 2.986402 1.092726 2.966702 3.963108 2.677638 3.328954 3.986999 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AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4315,-.4039,-1.7679;.5777,-2.2969,-.1977;.9521,-1.952,-1.51;1.9926,-1.9925,-1.804;.2563,-2.152,-2.318;-.4133,-2.6978,-.0211;1.3434,-2.655,.479;.7088,-.1056,-.1928;-1.6543,.2053,.0812;-2.2769,1.8784,-.2867;-2.3011,-.0827,1.7624;-2.7582,-.8395,-.929;-2.565,-.6502,-1.9863;-3.8123,-.6431,-.7195;-2.5522,-1.8927,-.7299;-2.0429,2.1272,-1.323;-1.7637,2.5972,.3543;-3.3551,1.9623,-.1301;-1.8001,.5929,2.4578;-2.0721,-1.1057,2.066;-3.3805,.0761,1.8234;1.4921,1.5357,-.7174;1.9333,2.5386,-1.0425;1.4227,-.0905,1.5797;1.8168,-.0891,2.6511;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 0.8190118 0.5745931 0.5372408 -77.22900 -19.30995 -19.30446 -10.39267 -10.39071 -10.31219 -10.28750 -10.28005 -10.27796 -10.27736 -6.67254 -4.81956 -4.81947 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2.29195 2.31152 2.32949 2.35476 2.36567 2.37195 2.38671 2.40018 2.41937 2.43161 2.43860 2.45040 2.46288 2.48194 2.50017 2.52633 2.53690 2.58355 2.58957 2.60299 2.62342 2.63012 2.63885 2.65352 2.66897 2.67191 2.68086 2.68634 2.68884 2.70704 2.71150 2.72958 2.73994 2.74732 2.74980 2.75849 2.76148 2.77871 2.81652 2.84287 2.85945 2.86252 2.89207 2.90646 2.90910 2.91452 2.93248 2.93912 2.96542 2.96908 2.98363 2.98584 2.99052 2.99382 3.02217 3.03902 3.04976 3.05658 3.08986 3.09074 3.10638 3.12147 3.13260 3.14861 3.15600 3.16800 3.18803 3.19484 3.22544 3.23751 3.23858 3.24655 3.24946 3.26160 3.27001 3.28859 3.29575 3.30549 3.31268 3.33805 3.35157 3.37662 3.38538 3.38875 3.40276 3.40851 3.42635 3.43394 3.44413 3.45185 3.46237 3.46874 3.50443 3.54737 3.56126 3.57472 3.58584 3.61209 3.62915 3.63857 3.65106 3.68251 3.68822 3.69713 3.70065 3.70536 3.71915 3.72552 3.73623 3.76485 3.79382 3.79603 3.80515 3.82164 3.86689 3.93316 4.02165 4.05045 4.09373 4.23868 4.28004 4.31803 4.34796 4.35119 4.35844 4.36101 4.38881 4.41539 4.41818 4.47112 4.49895 4.52529 4.53165 4.55735 4.59550 4.76598 4.93087 5.20243 5.20255 5.20700 5.20725 5.58533 5.59226 5.59387 5.59614 6.29856 6.30972 6.32558 6.33474 6.36262 6.36480 6.36685 6.37129 6.62458 6.63428 6.82578 6.83126 6.84251 6.86040 7.16392 7.18107 7.78203 7.90489 7.91961 15.63579 22.37429 22.41079 22.42111 22.47124 22.64146 22.71141 22.81649 38.26152 38.44401 38.68084 43.94094 43.95837 49.79688 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 H C C H H H H Rh P C C C H H H H H H H H H C O C O 0.059311 -0.384593 -0.278958 0.169441 0.172019 0.130453 0.159903 0.175282 0.183202 -0.433404 -0.431789 -0.440018 0.156555 0.147082 0.147368 0.157813 0.159536 0.140963 0.160862 0.155359 0.141764 -0.059877 -0.147007 -0.107305 -0.133964 -0.00000 -4.9064 -1.9809 -0.9450 5.3749 -87.6835 -90.8934 -91.6515 -4.4694 -1.8355 3.5400 2.3927 -0.8172 -1.5754 -4.4694 -1.8355 3.5400 13.2138 -8.9011 -22.8398 2.3388 -6.3834 -3.2601 0.9152 -3.4785 5.8292 5.3893 -1589.4619 -1051.2712 -837.1304 -17.4713 -10.0646 -13.8398 3.9137 -23.7807 5.4546 -448.9249 -424.2043 -294.0961 9.1251 13.5839 -5.1197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.952961 AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4376,-.3954,-1.7659;.5798,-2.3023,-.2229;.9702,-1.9337,-1.5258;2.0146,-1.9674,-1.8063;.2868,-2.1291,-2.3456;-.4116,-2.7106,-.0666;1.3382,-2.6721,.4557;.6995,-.1129,-.1834;-1.6552,.2043,.086;-2.2739,1.8718,-.3131;-2.3016,-.0501,1.7726;-2.7647,-.8548,-.9032;-2.5676,-.6915,-1.9641;-3.8176,-.6448,-.7008;-2.5682,-1.9048,-.6793;-2.0413,2.0997,-1.3546;-1.758,2.6019,.3128;-3.3516,1.9613,-.1565;-1.7977,.6366,2.4549;-2.0751,-1.0682,2.0943;-3.3804,.1132,1.8314;1.4694,1.5449,-.6853;1.901,2.5558,-.9974;1.4236,-.1329,1.5865;1.8234,-.1541,2.6555;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 0.000000 2.457103 0.000000 1.645462 1.409183 0.000000 2.227048 2.162894 1.082010 0.000000 1.834227 2.149855 1.085032 1.817246 0.000000 2.994797 1.083492 2.154538 3.076598 2.453555 0.000000 3.306019 1.082748 2.146369 2.463897 3.040987 1.826446 0.000000 1.628715 2.193064 2.278281 2.793299 2.985060 2.827776 2.714030 0.000000 2.858112 3.372462 3.749812 4.665221 3.889573 3.172760 4.167765 2.391132 0.000000 3.821419 5.057209 5.145537 5.946486 5.166802 4.952568 5.855385 3.577283 1.822883 0.000000 4.488125 4.166149 5.013131 5.925716 5.289781 3.746071 4.675141 3.582781 1.824047 2.836346 0.000000 3.348105 3.707263 3.937097 4.989524 3.607784 3.111457 4.688578 3.615117 1.825182 2.832605 2.832307 0.000000 3.026248 3.941193 3.775069 4.759190 3.218709 3.510857 5.003366 3.765597 2.416213 3.063127 3.800697 1.091357 0.000000 4.393509 4.723634 5.026352 6.081607 4.664177 4.033697 5.659443 4.577606 2.452774 2.977702 2.961370 1.092530 1.777782 0.000000 3.534679 3.205704 3.638380 4.719850 3.313389 2.382434 4.139697 3.759633 2.422292 3.805724 3.085851 1.091422 1.767202 1.774493 0.000000 3.541162 5.246815 5.036533 5.761594 4.927992 5.239700 6.121151 3.712053 2.411907 1.091238 3.803831 3.075103 2.905047 3.333912 4.095098 0.000000 4.257369 5.459245 5.603069 6.292945 5.799160 5.493570 6.117315 3.695309 2.410484 1.091234 3.075658 3.800072 4.084827 3.976180 4.685130 1.764249 0.000000 4.743670 5.799912 5.976931 6.852227 5.895921 5.520763 6.620981 4.551304 2.454370 1.092700 2.978217 2.971961 3.304469 2.702820 3.979144 1.780896 1.780470 0.000000 4.886338 4.632488 5.487510 6.282658 5.919360 4.413933 4.977720 3.709177 2.412186 3.068276 1.091314 3.799478 4.678045 3.959838 4.107921 4.088080 2.907331 3.314932 0.000000 4.654835 3.733795 4.809157 5.722714 5.139793 3.183493 4.111980 3.714697 2.414270 3.805092 1.091410 3.083215 4.105539 3.320874 2.938678 4.683139 4.091891 3.984115 1.764393 0.000000 5.270353 5.073302 5.864147 6.831435 5.993691 4.515590 5.649413 4.555913 2.455867 2.985996 1.092724 2.965529 3.964135 2.679162 3.321953 3.986274 3.336473 2.714420 1.779812 1.780045 0.000000 2.448933 3.975715 3.613339 3.726919 4.201598 4.693645 4.370591 1.895498 3.486426 3.775962 4.775539 4.871730 4.789000 5.722529 5.310657 3.616782 3.539715 4.867792 4.621637 5.207491 5.648418 0.000000 3.382607 5.093802 4.615322 4.596339 5.135327 5.826630 5.455192 3.037782 4.398844 4.285560 5.667938 5.780133 5.607868 6.560040 6.322369 3.984673 3.886781 5.352632 5.411265 6.204942 6.470095 1.142634 0.000000 3.504196 2.948209 3.624127 3.901954 4.553915 3.569988 2.780876 1.912362 3.441461 4.615066 3.730735 4.925563 5.371064 5.741375 4.920122 5.063617 4.384516 5.497834 3.423859 3.656974 4.816550 2.824538 3.759449 0.000000 4.639734 3.800837 4.623612 4.819949 5.592192 4.352068 3.378591 3.053523 4.339426 5.450170 4.219658 5.848548 6.396114 6.582230 5.785470 6.008011 5.090164 6.257982 3.711787 4.043345 5.275421 3.764621 4.548925 1.141515 0.000000 C7H14O2PRh 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 0 249.952961 AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4376,-.3734,-1.7772;.6205,-2.2858,-.2453;.9967,-1.904,-1.5486;2.0398,-1.9191,-1.8357;.3115,-2.1062,-2.3653;-.3631,-2.7111,-.0852;1.389,-2.6467,.4266;.7047,-.0949,-.1948;-1.6531,.1823,.0907;-2.3014,1.8416,-.2956;-2.2847,-.0915,1.7799;-2.7513,-.8895,-.8973;-2.5635,-.7174,-1.9586;-3.8062,-.6978,-.6874;-2.5364,-1.9373,-.6802;-2.079,2.0787,-1.3373;-1.7935,2.5767,.331;-3.3794,1.9127,-.1319;-1.7878,.5997,2.4627;-2.0397,-1.1074,2.0947;-3.3657,.0539,1.8462;1.4444,1.5778,-.6925;1.8575,2.5973,-1.0018;1.4401,-.1125,1.5704;1.8468,-.1327,2.6368;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 0.8177072 0.5770056 0.5375740 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 486 486 486 486 486 MxSgAt= 25 MxSgA2= 25. 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. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 25 MxSgA2= 25. 1 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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. Defaulting to unpruned grid for atomic number 45. 7731 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2952790016 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 2.56D-14 1.28D-09 XBig12= 8.25D-02 7.99D-02. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.56D-14 1.28D-09 XBig12= 7.44D-03 2.34D-02. 72 vectors produced by pass 2 Test12= 2.56D-14 1.28D-09 XBig12= 3.99D-04 4.04D-03. 72 vectors produced by pass 3 Test12= 2.56D-14 1.28D-09 XBig12= 6.00D-06 5.22D-04. 72 vectors produced by pass 4 Test12= 2.56D-14 1.28D-09 XBig12= 6.52D-08 3.53D-05. 72 vectors produced by pass 5 Test12= 2.56D-14 1.28D-09 XBig12= 6.78D-10 4.01D-06. 72 vectors produced by pass 6 Test12= 2.56D-14 1.28D-09 XBig12= 5.45D-12 4.16D-07. 36 vectors produced by pass 7 Test12= 2.56D-14 1.28D-09 XBig12= 4.03D-14 3.62D-08. 5 vectors produced by pass 8 Test12= 2.56D-14 1.28D-09 XBig12= 4.31D-16 2.48D-09. 2 vectors produced by pass 9 Test12= 2.56D-14 1.28D-09 XBig12= 2.87D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 547 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 165.034 13.993 184.405 8.237 -3.460 180.478 -1.93030813e+00 -7.79338568e-01 -3.71792358e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 1 6 6 1 1 1 1 45 15 6 6 6 1 1 1 1 1 1 1 1 1 6 8 6 8 0.000024364 0.000141314 -0.000303310 0.000227644 -0.000398052 0.000094717 0.000401623 -0.000077857 0.000055548 -0.000011092 -0.000082539 0.000025177 -0.000051243 0.000105140 0.000031059 -0.000006722 0.000066402 0.000039519 -0.000052488 -0.000063256 -0.000038612 -0.001978946 0.000085335 0.000292064 0.000636013 0.000099336 0.000019634 0.000028158 -0.000045607 -0.000010598 0.000041022 -0.000017708 -0.000025951 0.000085661 -0.000022428 -0.000013381 0.000002758 0.000006860 -0.000013833 0.000026539 0.000010149 0.000006432 -0.000002991 -0.000008817 -0.000002847 0.000004037 0.000001092 -0.000013800 0.000003479 0.000001664 0.000002418 0.000009233 -0.000018657 -0.000008546 -0.000007896 0.000010265 -0.000003669 -0.000012834 -0.000003992 -0.000002351 0.000004381 0.000001207 -0.000031692 0.000466324 0.000607087 -0.000597129 -0.000068682 -0.000078077 0.000123005 0.000333938 -0.000406592 0.000496078 -0.000102280 0.000087729 -0.000119933 0.001978946 0.000294466 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -877.648575116863 -877.648580047881 -0.000004931019 -877.648580378221 -0.000000330340 -877.648580368731 0.000000009491 -877.648580411575 -0.000000042845 -877.648580413058 -0.000000001482 -877.648580413605 -0.000000000547 -877.648580413745 -0.000000000140 -877.648580413814 -0.000000000069 -877.648580413799 0.000000000015 -877.648580414 10 8.048073450299e+02 -3.783879306509e+03 1.228719089978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2952301307 LenY= 2952061697 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT129308.500S Tue Oct 4 21:36:43 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 8 9 10 11 12 22 23 24 25 C C Rh P C C C C O C O -0.094237 0.062502 0.234592 0.183202 0.024908 0.026197 0.010988 -0.059877 -0.147007 -0.107305 -0.133964 -0.00000 -77.22879 -19.30972 -19.30515 -10.39243 -10.39120 -10.31218 -10.28740 -10.27972 -10.27762 -10.27715 -6.67232 -4.81934 -4.81925 -4.81580 -3.34563 -2.10381 -2.09993 -2.06984 -1.22410 -1.21961 -0.87403 -0.86893 -0.79337 -0.79184 -0.69216 -0.65450 -0.64323 -0.63289 -0.56595 -0.55350 -0.54504 -0.53928 -0.53632 -0.53176 -0.52947 -0.52627 -0.51930 -0.51669 -0.51243 -0.48874 -0.48838 -0.47198 -0.44402 -0.44381 -0.41859 -0.41803 -0.38862 -0.36271 -0.35593 -0.32525 -0.30943 -0.24708 0.04296 0.06295 0.06469 0.07161 0.07950 0.08343 0.08583 0.08886 0.09661 0.10989 0.13106 0.13500 0.13688 0.15251 0.15839 0.16988 0.17252 0.17817 0.18331 0.19209 0.20135 0.20356 0.20747 0.21290 0.21507 0.22383 0.23183 0.23223 0.24967 0.25507 0.26312 0.26742 0.27124 0.28117 0.28271 0.29912 0.30765 0.31959 0.32422 0.32612 0.34850 0.35955 0.36308 0.37417 0.37793 0.39581 0.40611 0.42477 0.43077 0.43726 0.44728 0.44854 0.45771 0.45944 0.47215 0.47971 0.48827 0.48948 0.49929 0.50210 0.50795 0.51081 0.52327 0.52730 0.53161 0.53843 0.54293 0.55269 0.55457 0.55688 0.56668 0.56911 0.57933 0.58255 0.59322 0.60677 0.61358 0.61708 0.62216 0.63117 0.64989 0.65457 0.66214 0.69310 0.69650 0.71010 0.71380 0.71926 0.73011 0.73126 0.75074 0.76452 0.78436 0.78628 0.80178 0.80583 0.81633 0.83230 0.83872 0.85406 0.86696 0.88162 0.88509 0.90154 0.91168 0.92241 0.94014 0.95088 0.96916 0.98870 0.99439 1.00264 1.01253 1.02788 1.03812 1.04501 1.06816 1.07598 1.08288 1.09383 1.09646 1.11431 1.12623 1.13892 1.14019 1.14866 1.15934 1.16571 1.17413 1.18992 1.21668 1.22484 1.25697 1.29338 1.30743 1.31196 1.32819 1.36412 1.38647 1.51236 1.51791 1.53005 1.53178 1.53893 1.55114 1.56388 1.57579 1.58007 1.59247 1.60204 1.60679 1.60697 1.61833 1.62090 1.62995 1.63664 1.63721 1.64881 1.65017 1.65635 1.66610 1.66925 1.67444 1.67932 1.68774 1.70097 1.70928 1.71085 1.71591 1.71805 1.73145 1.73503 1.74155 1.74953 1.75705 1.77123 1.79838 1.81889 1.85328 1.85827 1.88494 1.92418 1.93559 1.94788 1.96073 1.98820 1.99405 2.01093 2.01907 2.02701 2.07498 2.10355 2.10543 2.11251 2.11851 2.12464 2.14891 2.15498 2.16516 2.17160 2.17929 2.19591 2.20472 2.21267 2.26143 2.27337 2.29171 2.31073 2.33052 2.35172 2.36580 2.37376 2.38788 2.40126 2.41764 2.43026 2.43860 2.45165 2.46289 2.47990 2.50148 2.52681 2.53617 2.58389 2.58943 2.60443 2.62374 2.63155 2.64036 2.65423 2.66905 2.67183 2.68106 2.68706 2.68826 2.70699 2.71276 2.72950 2.74084 2.74545 2.75053 2.75782 2.76238 2.77971 2.81736 2.84144 2.85750 2.86252 2.89229 2.90587 2.90958 2.91477 2.93290 2.93989 2.96582 2.96981 2.98366 2.98619 2.99028 2.99443 3.02420 3.03944 3.05078 3.05742 3.08891 3.09115 3.10842 3.12107 3.13212 3.14922 3.15560 3.16918 3.18788 3.19521 3.22633 3.23684 3.23997 3.24600 3.25019 3.26100 3.26806 3.28841 3.29770 3.30623 3.31396 3.33917 3.35084 3.37650 3.38548 3.38856 3.40292 3.40947 3.42715 3.43387 3.44454 3.45293 3.46391 3.46865 3.50677 3.54865 3.56137 3.57559 3.58582 3.61226 3.62976 3.63896 3.65174 3.68221 3.68875 3.69707 3.70008 3.70497 3.71994 3.72593 3.73674 3.76576 3.79401 3.79652 3.80417 3.82086 3.86770 3.93383 4.02104 4.04956 4.09113 4.23812 4.28041 4.31854 4.34696 4.35118 4.35763 4.36146 4.38824 4.41563 4.41836 4.47155 4.49706 4.52567 4.53158 4.55626 4.59434 4.76556 4.92998 5.20263 5.20273 5.20641 5.20665 5.58540 5.59258 5.59391 5.59618 6.29901 6.30948 6.32580 6.33508 6.36272 6.36449 6.36689 6.37064 6.62458 6.63411 6.82559 6.83176 6.84177 6.85956 7.16405 7.18101 7.78265 7.90527 7.92017 15.63483 22.37356 22.41179 22.42082 22.47422 22.63850 22.70783 22.81424 38.27660 38.44571 38.67524 43.93964 43.95712 49.79485 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 H C C H H H H Rh P C C C H H H H H H H H H C O C O 0.061321 -0.383420 -0.279004 0.168407 0.172168 0.130120 0.159165 0.172063 0.182427 -0.434080 -0.431619 -0.440392 0.156176 0.146900 0.147320 0.157606 0.159538 0.140980 0.160542 0.155628 0.141320 -0.058021 -0.145568 -0.105686 -0.133890 -0.00000 -1.89183406e+00 -7.87894195e-01 -3.91490221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8086 -2.0026 -0.9951 5.3031 -87.5448 -91.1420 -91.5123 -4.3009 -2.0815 3.5556 2.5216 -1.0757 -1.4459 -4.3009 -2.0815 3.5556 13.8086 -9.3877 -23.0390 2.2690 -5.9010 -3.8533 1.0577 -2.8838 6.0445 5.2783 -1584.2265 -1055.2828 -834.6320 -15.5464 -11.7423 -13.7622 3.0781 -23.8088 5.9574 -448.3681 -423.3099 -294.8183 8.3792 13.4769 -3.9244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -877.6485804 2.248E-9 5.719E-6 1.7880072,-0.6662,-1.1218072,-3.2638701,-1.4690984,2.6461901 C01 [X(C7H14O2P1Rh1)] -1.902004 -0.7590535 -0.3991195 0.000006007 0.000006424 0.000003771 0.000001147 0.000000391 -0.000002539 0.000005935 0.000005104 0.000000202 0.000006252 0.000007274 0.000002999 0.000007973 0.000007994 -0.000002650 0.000001054 0.000000206 -0.000006931 -0.000000280 -0.000000718 -0.000001526 0.000000449 0.000001445 0.000004264 -0.000001033 -0.000001357 -0.000000938 -0.000000300 0.000000035 0.000002430 -0.000006146 -0.000007048 -0.000004196 0.000002972 0.000001764 -0.000008460 0.000006187 0.000005270 -0.000007147 0.000002145 0.000000523 -0.000011047 0.000002776 0.000000948 -0.000011059 0.000002870 0.000003577 0.000003800 -0.000002872 -0.000001775 0.000006364 -0.000000967 -0.000001038 -0.000000951 -0.000008646 -0.000008955 -0.000000285 -0.000006569 -0.000007866 -0.000006841 -0.000006294 -0.000007730 -0.000007077 0.000000185 0.000003373 0.000013976 0.000001352 0.000004333 0.000017944 -0.000005263 -0.000004409 0.000007181 -0.000008932 -0.000007766 0.000008715 249.952961 AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4376,-.3954,-1.7659;.5798,-2.3023,-.2229;.9702,-1.9337,-1.5258;2.0146,-1.9674,-1.8063;.2868,-2.1291,-2.3456;-.4116,-2.7106,-.0666;1.3382,-2.6721,.4557;.6995,-.1129,-.1834;-1.6552,.2043,.086;-2.2739,1.8718,-.3131;-2.3016,-.0501,1.7726;-2.7647,-.8548,-.9032;-2.5676,-.6915,-1.9641;-3.8176,-.6448,-.7008;-2.5682,-1.9048,-.6793;-2.0413,2.0997,-1.3546;-1.758,2.6019,.3128;-3.3516,1.9613,-.1565;-1.7977,.6366,2.4549;-2.0751,-1.0682,2.0943;-3.3804,.1132,1.8314;1.4694,1.5449,-.6853;1.901,2.5558,-.9974;1.4236,-.1329,1.5865;1.8234,-.1541,2.6555;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 Gaussian 16 GINC-KIMIK2158 DGARAY Auto-generated job for TS1 AM64L-G16RevA.03 69 C1[X(C7H14O2PRh)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.952961 AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4376,-.3954,-1.7659;.5798,-2.3023,-.2229;.9702,-1.9337,-1.5258;2.0146,-1.9674,-1.8063;.2868,-2.1291,-2.3456;-.4116,-2.7106,-.0666;1.3382,-2.6721,.4557;.6995,-.1129,-.1834;-1.6552,.2043,.086;-2.2739,1.8718,-.3131;-2.3016,-.0501,1.7726;-2.7647,-.8548,-.9032;-2.5676,-.6915,-1.9641;-3.8176,-.6448,-.7008;-2.5682,-1.9048,-.6793;-2.0413,2.0997,-1.3546;-1.758,2.6019,.3128;-3.3516,1.9613,-.1565;-1.7977,.6366,2.4549;-2.0751,-1.0682,2.0943;-3.3804,.1132,1.8314;1.4694,1.5449,-.6853;1.901,2.5558,-.9974;1.4236,-.1329,1.5865;1.8234,-.1541,2.6555;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 Auto-generated job for TS1 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 1 12 12 1 1 1 1 103 31 12 12 12 1 1 1 1 1 1 1 1 1 12 16 12 16 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 102.9048000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 1 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 229.5000000 12.9400000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "TS1.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 1 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 24 8 3 6 7 8 4 5 8 9 22 24 10 11 12 16 17 18 19 20 21 13 14 15 23 25 1.6287 1.4092 1.0835 1.0827 2.1931 1.082 1.085 2.2783 2.3911 1.8955 1.9124 1.8229 1.824 1.8252 1.0912 1.0912 1.0927 1.0913 1.0914 1.0927 1.0914 1.0925 1.0914 1.1426 1.1415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 6 7 2 2 4 4 5 1 1 1 1 1 2 2 2 3 3 3 9 9 22 8 8 8 10 10 11 9 9 9 16 16 17 9 9 9 19 19 20 9 9 9 13 13 14 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 8 8 4 5 5 8 8 2 3 9 22 24 9 22 24 9 22 24 22 24 24 10 11 12 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 13 14 15 14 15 15 119.0393 118.3436 114.9466 115.0587 106.9444 119.931 118.4921 113.9817 106.9969 120.9509 78.4947 46.2096 88.5182 87.6948 163.393 94.6293 152.9413 91.539 106.8215 119.6503 119.4677 108.2898 105.6626 95.763 115.5259 115.7643 117.4253 102.1073 101.8766 101.8167 109.1273 109.0229 112.2283 107.8743 109.2641 109.2257 109.0665 109.2148 112.2602 107.869 109.1585 109.1725 109.285 111.9568 109.7304 108.986 108.1159 108.6847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 8 8 8 8 22 24 22 24 23 25 23 25 10 11 10 11 -1 -1 -2 -2 178.2778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.263 180.5438 179.4805 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 6 6 7 7 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 1 1 1 2 2 2 3 3 3 22 22 22 24 24 24 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 5 4 5 1 9 22 24 1 9 22 24 1 9 22 24 1 9 22 24 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 14 15 13 14 15 13 14 15 -151.6338 -3.8409 -3.6796 144.1134 -90.7832 -3.2453 -151.5273 102.6052 140.2273 -132.2349 79.4832 -26.3843 98.3474 169.2455 45.9234 -71.0997 -34.4091 36.489 -86.8331 156.1438 -83.7964 156.9571 36.5175 -162.1265 78.6271 -41.8125 -126.8245 113.929 -6.5106 3.2844 -115.962 123.5984 104.9681 -14.2784 -134.718 59.6387 -57.9553 -179.0982 -173.8427 68.5633 -52.5796 -68.8239 173.5821 52.4391 58.6545 -59.0081 179.7633 -67.709 174.6284 53.3998 -172.7745 69.5629 -51.6657 -59.9432 179.2133 58.4463 67.3022 -53.5413 -174.3082 172.5487 51.7051 -69.0618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05593 -0.00005 0.00093 0.00177 0.00262 0.00280 0.01084 0.01194 0.01500 0.01789 0.01938 0.02183 0.02238 0.02548 0.02703 0.02908 0.03011 0.03811 0.03948 0.04000 0.04024 0.04053 0.04092 0.04136 0.04707 0.04873 0.05332 0.06681 0.06895 0.07811 0.07925 0.08333 0.08883 0.10008 0.10509 0.11036 0.11041 0.11231 0.11352 0.11988 0.12159 0.12294 0.12626 0.13542 0.14041 0.14244 0.14456 0.15805 0.19201 0.20872 0.21957 0.22100 0.23228 0.33870 0.33896 0.33975 0.34321 0.34395 0.34424 0.34746 0.34762 0.34773 0.35023 0.35612 0.36017 0.36409 0.36854 1.12484 1.15524 A12 A11 A15 D21 D22 1 -0.40567 -0.30679 -0.29614 -0.25317 -0.24305 D23 D9 R1 A14 D4 Angle between quadratic step and forces= 78.73 degrees. 1 2 3 0.00213929 0.00000147 0.00000000 0.00000089 0.00000001 0.00000001 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 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 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 3.07783 2.66297 2.04750 2.04610 4.14429 2.04470 2.05041 4.30533 4.51859 3.58197 3.61384 3.44475 3.44695 3.44909 2.06214 2.06213 2.06490 2.06228 2.06247 2.06495 2.06237 2.06458 2.06249 2.15927 2.15715 2.07763 2.06549 2.00620 2.00815 1.86653 2.09319 2.06808 1.98936 1.86745 2.11099 1.36999 0.80651 1.54493 1.53056 2.85175 1.65159 2.66933 1.59766 1.86439 2.08829 2.08511 1.89001 1.84416 1.67138 2.01631 2.02047 2.04946 1.78211 1.77808 1.77704 1.90463 1.90281 1.95875 1.88276 1.90702 1.90635 1.90357 1.90616 1.95931 1.88267 1.90517 1.90542 1.90738 1.95401 1.91516 1.90216 1.88698 1.89691 3.11153 3.11128 3.15108 3.13253 -2.64651 -0.06704 -0.06422 2.51525 -1.58447 -0.05664 -2.64465 1.79080 2.44743 -2.30793 1.38724 -0.46049 1.71649 2.95389 0.80151 -1.24092 -0.60055 0.63685 -1.51552 2.72522 -1.46252 2.73942 0.63735 -2.82964 1.37230 -0.72977 -2.21351 1.98844 -0.11363 0.05732 -2.02392 2.15720 1.83204 -0.24921 -2.35127 1.04089 -1.01151 -3.12585 -3.03413 1.19665 -0.91769 -1.20120 3.02958 0.91524 1.02371 -1.02989 3.13746 -1.18174 3.04784 0.93200 -3.01548 1.21410 -0.90174 -1.04621 3.12786 1.02008 1.17465 -0.93447 -3.04225 3.01154 0.90242 -1.20536 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00015 0.00000 -0.00000 -0.00002 0.00011 0.00002 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00009 0.00006 0.00001 -0.00010 -0.00003 0.00000 -0.00019 0.00033 0.00018 -0.00002 0.00007 0.00015 0.00001 -0.00055 0.00032 -0.00003 -0.00023 0.00001 0.00029 0.00001 -0.00009 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00003 0.00005 -0.00006 0.00006 -0.00003 0.00002 -0.00003 -0.00005 0.00004 -0.00002 0.00006 0.00009 -0.00004 0.00002 -0.00011 -0.00028 -0.00039 -0.00007 -0.00006 -0.00029 -0.00039 -0.00007 -0.00006 -0.00025 -0.00045 0.00013 0.00003 -0.00038 -0.00058 0.00000 -0.00009 0.00248 0.00265 0.00241 0.00249 0.00266 0.00241 0.00263 0.00280 0.00256 0.00249 0.00266 0.00242 0.00239 0.00255 0.00231 0.00018 0.00017 0.00016 0.00006 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00036 -0.00032 -0.00033 -0.00008 -0.00005 -0.00006 0.00001 0.00005 0.00003 0.00056 0.00060 0.00064 0.00038 0.00043 0.00047 0.00036 0.00041 0.00045 0.00001 0.00006 -0.00001 0.00000 -0.00015 0.00000 -0.00000 -0.00002 0.00011 0.00002 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00009 0.00006 0.00001 -0.00010 -0.00003 0.00000 -0.00019 0.00033 0.00018 -0.00002 0.00007 0.00015 0.00001 -0.00055 0.00032 -0.00003 -0.00023 0.00001 0.00029 0.00001 -0.00009 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00003 0.00005 -0.00006 0.00006 -0.00003 0.00002 -0.00003 -0.00005 0.00004 -0.00002 0.00006 0.00009 -0.00004 0.00002 -0.00011 -0.00028 -0.00039 -0.00007 -0.00006 -0.00029 -0.00039 -0.00007 -0.00006 -0.00025 -0.00045 0.00013 0.00003 -0.00038 -0.00058 0.00000 -0.00009 0.00248 0.00265 0.00241 0.00249 0.00266 0.00241 0.00263 0.00280 0.00256 0.00249 0.00266 0.00242 0.00239 0.00255 0.00231 0.00018 0.00017 0.00016 0.00006 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00036 -0.00032 -0.00033 -0.00008 -0.00005 -0.00006 0.00001 0.00005 0.00003 0.00056 0.00060 0.00064 0.00038 0.00043 0.00047 0.00036 0.00041 0.00045 3.07784 2.66303 2.04749 2.04610 4.14414 2.04470 2.05041 4.30530 4.51869 3.58199 3.61381 3.44477 3.44694 3.44912 2.06215 2.06213 2.06490 2.06229 2.06247 2.06495 2.06237 2.06458 2.06248 2.15926 2.15716 2.07764 2.06545 2.00618 2.00815 1.86657 2.09316 2.06805 1.98934 1.86754 2.11105 1.37000 0.80641 1.54490 1.53056 2.85156 1.65193 2.66951 1.59763 1.86446 2.08844 2.08511 1.88946 1.84448 1.67135 2.01608 2.02048 2.04975 1.78212 1.77800 1.77703 1.90463 1.90285 1.95874 1.88276 1.90701 1.90634 1.90356 1.90610 1.95934 1.88267 1.90518 1.90545 1.90743 1.95395 1.91521 1.90214 1.88700 1.89688 3.11149 3.11132 3.15107 3.13258 -2.64642 -0.06708 -0.06420 2.51515 -1.58475 -0.05703 -2.64472 1.79074 2.44714 -2.30833 1.38717 -0.46056 1.71623 2.95344 0.80165 -1.24089 -0.60093 0.63627 -1.51552 2.72513 -1.46004 2.74207 0.63976 -2.82715 1.37496 -0.72735 -2.21087 1.99124 -0.11107 0.05982 -2.02126 2.15962 1.83443 -0.24665 -2.34896 1.04108 -1.01134 -3.12569 -3.03407 1.19670 -0.91765 -1.20118 3.02959 0.91524 1.02336 -1.03021 3.13713 -1.18183 3.04780 0.93194 -3.01547 1.21415 -0.90170 -1.04565 3.12846 1.02072 1.17503 -0.93405 -3.04179 3.01190 0.90283 -1.20491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.007886 0.002139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.473734e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 24 8 3 6 7 8 4 5 8 9 22 24 10 11 12 16 17 18 19 20 21 13 14 15 23 25 1.6287 1.4092 1.0835 1.0827 2.1931 1.082 1.085 2.2783 2.3911 1.8955 1.9124 1.8229 1.824 1.8252 1.0912 1.0912 1.0927 1.0913 1.0914 1.0927 1.0914 1.0925 1.0914 1.1426 1.1415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 7 2 2 4 4 5 1 1 1 1 1 2 2 2 3 3 3 9 9 22 8 8 8 10 10 11 9 9 9 16 16 17 9 9 9 19 19 20 9 9 9 13 13 14 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 8 8 4 5 5 8 8 2 3 9 22 24 9 22 24 9 22 24 22 24 24 10 11 12 11 12 12 16 17 18 17 18 18 19 20 21 20 21 21 13 14 15 14 15 15 119.0393 118.3436 114.9466 115.0587 106.9444 119.931 118.4921 113.9817 106.9969 120.9509 78.4947 46.2096 88.5182 87.6948 163.393 94.6293 152.9413 91.539 106.8215 119.6503 119.4677 108.2898 105.6626 95.763 115.5259 115.7643 117.4253 102.1073 101.8766 101.8167 109.1273 109.0229 112.2283 107.8743 109.2641 109.2257 109.0665 109.2148 112.2602 107.869 109.1585 109.1725 109.285 111.9568 109.7304 108.986 108.1159 108.6847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 8 8 8 22 24 22 23 25 23 10 11 10 -1 -1 -2 178.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.263 180.5438 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 6 6 7 7 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 1 1 1 2 2 2 3 3 3 22 22 22 24 24 24 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 5 4 5 1 9 22 24 1 9 22 24 1 9 22 24 1 9 22 24 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 14 15 13 14 15 13 14 -151.6338 -3.8409 -3.6796 144.1134 -90.7832 -3.2453 -151.5273 102.6052 140.2273 -132.2349 79.4832 -26.3843 98.3474 169.2455 45.9234 -71.0997 -34.4091 36.489 -86.8331 156.1438 -83.7964 156.9571 36.5175 -162.1265 78.6271 -41.8125 -126.8245 113.929 -6.5106 3.2844 -115.962 123.5984 104.9681 -14.2784 -134.718 59.6387 -57.9553 -179.0982 -173.8427 68.5633 -52.5796 -68.8239 173.5821 52.4391 58.6545 -59.0081 179.7633 -67.709 174.6284 53.3998 -172.7745 69.5629 -51.6657 -59.9432 179.2133 58.4463 67.3022 -53.5413 -174.3082 172.5487 51.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0204319866 PCM SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 2.457103 0.000000 1.645462 1.409183 0.000000 2.227048 2.162894 1.082010 0.000000 1.834227 2.149855 1.085032 1.817246 0.000000 2.994797 1.083492 2.154538 3.076598 2.453555 0.000000 3.306019 1.082748 2.146369 2.463897 3.040987 1.826446 0.000000 1.628715 2.193064 2.278281 2.793299 2.985060 2.827776 2.714030 0.000000 2.858112 3.372462 3.749812 4.665221 3.889573 3.172760 4.167765 2.391132 0.000000 3.821419 5.057209 5.145537 5.946486 5.166802 4.952568 5.855385 3.577283 1.822883 0.000000 4.488125 4.166149 5.013131 5.925716 5.289781 3.746071 4.675141 3.582781 1.824047 2.836346 0.000000 3.348105 3.707263 3.937097 4.989524 3.607784 3.111457 4.688578 3.615117 1.825182 2.832605 2.832307 0.000000 3.026248 3.941193 3.775069 4.759190 3.218709 3.510857 5.003366 3.765597 2.416213 3.063127 3.800697 1.091357 0.000000 4.393509 4.723634 5.026352 6.081607 4.664177 4.033697 5.659443 4.577606 2.452774 2.977702 2.961370 1.092530 1.777782 0.000000 3.534679 3.205704 3.638380 4.719850 3.313389 2.382434 4.139697 3.759633 2.422292 3.805724 3.085851 1.091422 1.767202 1.774493 0.000000 3.541162 5.246815 5.036533 5.761594 4.927992 5.239700 6.121151 3.712053 2.411907 1.091238 3.803831 3.075103 2.905047 3.333912 4.095098 0.000000 4.257369 5.459245 5.603069 6.292945 5.799160 5.493570 6.117315 3.695309 2.410484 1.091234 3.075658 3.800072 4.084827 3.976180 4.685130 1.764249 0.000000 4.743670 5.799912 5.976931 6.852227 5.895921 5.520763 6.620981 4.551304 2.454370 1.092700 2.978217 2.971961 3.304469 2.702820 3.979144 1.780896 1.780470 0.000000 4.886338 4.632488 5.487510 6.282658 5.919360 4.413933 4.977720 3.709177 2.412186 3.068276 1.091314 3.799478 4.678045 3.959838 4.107921 4.088080 2.907331 3.314932 0.000000 4.654835 3.733795 4.809157 5.722714 5.139793 3.183493 4.111980 3.714697 2.414270 3.805092 1.091410 3.083215 4.105539 3.320874 2.938678 4.683139 4.091891 3.984115 1.764393 0.000000 5.270353 5.073302 5.864147 6.831435 5.993691 4.515590 5.649413 4.555913 2.455867 2.985996 1.092724 2.965529 3.964135 2.679162 3.321953 3.986274 3.336473 2.714420 1.779812 1.780045 0.000000 2.448933 3.975715 3.613339 3.726919 4.201598 4.693645 4.370591 1.895498 3.486426 3.775962 4.775539 4.871730 4.789000 5.722529 5.310657 3.616782 3.539715 4.867792 4.621637 5.207491 5.648418 0.000000 3.382607 5.093802 4.615322 4.596339 5.135327 5.826630 5.455192 3.037782 4.398844 4.285560 5.667938 5.780133 5.607868 6.560040 6.322369 3.984673 3.886781 5.352632 5.411265 6.204942 6.470095 1.142634 0.000000 3.504196 2.948209 3.624127 3.901954 4.553915 3.569988 2.780876 1.912362 3.441461 4.615066 3.730735 4.925563 5.371064 5.741375 4.920122 5.063617 4.384516 5.497834 3.423859 3.656974 4.816550 2.824538 3.759449 0.000000 4.639734 3.800837 4.623612 4.819949 5.592192 4.352068 3.378591 3.053523 4.339426 5.450170 4.219658 5.848548 6.396114 6.582230 5.785470 6.008011 5.090164 6.257982 3.711787 4.043345 5.275421 3.764621 4.548925 1.141515 0.000000 C7H14O2PRh 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 0 249.952961 AuxInfo=1/0/N:10,11,12,9;2,3;22,23;24,25;8;1/E:(1,2,3);(1,2);;;;/CRV:;1.3,2.3;2*1.1,2.1;;/rA:25nHCCHHHHRhP4CCCHHHHHHHHHC2O1C2O1/rB:;s2;s3;s3;s2;s2;s1s2s3;s8;s9;s9;s9;s12;s12;s12;s10;s10;s10;s11;s11;s11;s8;s22;s8;s24;/rC:.4376,-.3734,-1.7772;.6205,-2.2858,-.2453;.9967,-1.904,-1.5486;2.0398,-1.9191,-1.8357;.3115,-2.1062,-2.3653;-.3631,-2.7111,-.0852;1.389,-2.6467,.4266;.7047,-.0949,-.1948;-1.6531,.1823,.0907;-2.3014,1.8416,-.2956;-2.2847,-.0915,1.7799;-2.7513,-.8895,-.8973;-2.5635,-.7174,-1.9586;-3.8062,-.6978,-.6874;-2.5364,-1.9373,-.6802;-2.079,2.0787,-1.3373;-1.7935,2.5767,.331;-3.3794,1.9127,-.1319;-1.7878,.5997,2.4627;-2.0397,-1.1074,2.0947;-3.3657,.0539,1.8462;1.4444,1.5778,-.6925;1.8575,2.5973,-1.0018;1.4401,-.1125,1.5704;1.8468,-.1327,2.6368;/R:/0/N:10,11,12,2,3,22,24,23,25,9,8/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.2,7.2,8.1,9.1,10.4,11.6 0.8177072 0.5770056 0.5375740 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. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -877.648580413753 -877.648580414 1 8.048073450681e+02 -3.783879303385e+03 1.228719086816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2952790016 LenX= 2952301307 LenY= 2952061697 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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. Defaulting to unpruned grid for atomic number 45. 7731 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2952790016 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.56D-14 1.28D-09 XBig12= 8.43D+01 2.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.56D-14 1.28D-09 XBig12= 7.76D+00 3.88D-01. 75 vectors produced by pass 2 Test12= 2.56D-14 1.28D-09 XBig12= 3.28D-01 1.01D-01. 75 vectors produced by pass 3 Test12= 2.56D-14 1.28D-09 XBig12= 7.47D-03 1.12D-02. 75 vectors produced by pass 4 Test12= 2.56D-14 1.28D-09 XBig12= 9.03D-05 1.44D-03. 75 vectors produced by pass 5 Test12= 2.56D-14 1.28D-09 XBig12= 8.97D-07 1.13D-04. 75 vectors produced by pass 6 Test12= 2.56D-14 1.28D-09 XBig12= 7.36D-09 1.01D-05. 37 vectors produced by pass 7 Test12= 2.56D-14 1.28D-09 XBig12= 5.36D-11 8.61D-07. 5 vectors produced by pass 8 Test12= 2.56D-14 1.28D-09 XBig12= 3.82D-13 1.10D-07. 3 vectors produced by pass 9 Test12= 2.56D-14 1.28D-09 XBig12= 2.99D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 570 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.599 7.794 188.377 4.972 1.132 173.098 164.529 12.853 185.327 8.853 -3.474 180.102 (Enter /mnt/data/applications/G16/g16/l716.exe) PT54114.400S Tue Oct 4 22:52:08 2022 -77.22879 -19.30972 -19.30515 -10.39243 -10.39120 -10.31218 -10.28740 -10.27972 -10.27762 -10.27715 -6.67232 -4.81934 -4.81925 -4.81580 -3.34563 -2.10381 -2.09993 -2.06984 -1.22410 -1.21961 -0.87403 -0.86893 -0.79337 -0.79184 -0.69216 -0.65450 -0.64323 -0.63289 -0.56595 -0.55350 -0.54504 -0.53928 -0.53632 -0.53176 -0.52947 -0.52627 -0.51930 -0.51669 -0.51243 -0.48874 -0.48838 -0.47198 -0.44402 -0.44381 -0.41859 -0.41803 -0.38862 -0.36271 -0.35593 -0.32525 -0.30943 -0.24708 0.04296 0.06295 0.06469 0.07161 0.07950 0.08343 0.08583 0.08886 0.09661 0.10989 0.13106 0.13500 0.13688 0.15251 0.15839 0.16988 0.17252 0.17817 0.18331 0.19209 0.20135 0.20356 0.20747 0.21290 0.21507 0.22383 0.23183 0.23223 0.24967 0.25507 0.26312 0.26742 0.27124 0.28117 0.28271 0.29912 0.30765 0.31959 0.32422 0.32612 0.34850 0.35955 0.36308 0.37417 0.37793 0.39581 0.40611 0.42477 0.43077 0.43726 0.44728 0.44854 0.45771 0.45944 0.47215 0.47971 0.48827 0.48948 0.49929 0.50210 0.50795 0.51081 0.52327 0.52730 0.53161 0.53843 0.54293 0.55269 0.55457 0.55688 0.56668 0.56911 0.57933 0.58255 0.59322 0.60677 0.61358 0.61708 0.62216 0.63117 0.64989 0.65457 0.66214 0.69310 0.69650 0.71010 0.71380 0.71926 0.73011 0.73126 0.75074 0.76452 0.78436 0.78628 0.80178 0.80583 0.81633 0.83230 0.83872 0.85406 0.86696 0.88162 0.88509 0.90154 0.91168 0.92241 0.94014 0.95088 0.96916 0.98870 0.99439 1.00264 1.01253 1.02788 1.03812 1.04501 1.06816 1.07598 1.08288 1.09383 1.09646 1.11431 1.12623 1.13892 1.14019 1.14866 1.15934 1.16571 1.17413 1.18992 1.21668 1.22484 1.25697 1.29338 1.30743 1.31196 1.32819 1.36412 1.38647 1.51236 1.51791 1.53005 1.53178 1.53893 1.55114 1.56388 1.57579 1.58007 1.59247 1.60204 1.60679 1.60697 1.61833 1.62090 1.62995 1.63664 1.63721 1.64881 1.65017 1.65635 1.66610 1.66925 1.67444 1.67932 1.68774 1.70097 1.70928 1.71085 1.71591 1.71805 1.73145 1.73503 1.74155 1.74953 1.75705 1.77123 1.79838 1.81889 1.85328 1.85827 1.88494 1.92418 1.93559 1.94788 1.96073 1.98820 1.99405 2.01093 2.01907 2.02701 2.07498 2.10355 2.10543 2.11251 2.11851 2.12464 2.14891 2.15498 2.16516 2.17160 2.17929 2.19591 2.20472 2.21267 2.26143 2.27337 2.29171 2.31073 2.33052 2.35172 2.36580 2.37376 2.38788 2.40126 2.41764 2.43026 2.43860 2.45165 2.46289 2.47990 2.50148 2.52681 2.53617 2.58389 2.58943 2.60443 2.62374 2.63155 2.64036 2.65423 2.66905 2.67183 2.68106 2.68706 2.68826 2.70699 2.71276 2.72950 2.74084 2.74545 2.75053 2.75782 2.76238 2.77971 2.81736 2.84144 2.85750 2.86252 2.89229 2.90587 2.90958 2.91477 2.93290 2.93989 2.96582 2.96981 2.98366 2.98619 2.99028 2.99443 3.02420 3.03944 3.05078 3.05742 3.08891 3.09115 3.10842 3.12107 3.13212 3.14922 3.15560 3.16918 3.18788 3.19521 3.22633 3.23684 3.23997 3.24600 3.25019 3.26100 3.26806 3.28841 3.29770 3.30623 3.31396 3.33917 3.35084 3.37650 3.38548 3.38856 3.40292 3.40947 3.42715 3.43387 3.44454 3.45293 3.46391 3.46865 3.50677 3.54865 3.56137 3.57559 3.58582 3.61226 3.62976 3.63896 3.65174 3.68221 3.68875 3.69707 3.70008 3.70497 3.71994 3.72593 3.73674 3.76576 3.79401 3.79652 3.80417 3.82086 3.86770 3.93383 4.02104 4.04956 4.09113 4.23812 4.28041 4.31854 4.34696 4.35118 4.35763 4.36146 4.38824 4.41563 4.41836 4.47155 4.49706 4.52567 4.53158 4.55626 4.59434 4.76556 4.92998 5.20263 5.20273 5.20641 5.20665 5.58540 5.59258 5.59391 5.59618 6.29901 6.30948 6.32580 6.33508 6.36272 6.36449 6.36689 6.37064 6.62458 6.63411 6.82559 6.83176 6.84177 6.85956 7.16405 7.18101 7.78265 7.90527 7.92017 15.63483 22.37356 22.41179 22.42082 22.47422 22.63850 22.70783 22.81424 38.27660 38.44571 38.67524 43.93964 43.95712 49.79485 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 H C C H H H H Rh P C C C H H H H H H H H H C O C O 0.061321 -0.383420 -0.279004 0.168407 0.172168 0.130120 0.159165 0.172063 0.182427 -0.434080 -0.431619 -0.440392 0.156176 0.146900 0.147320 0.157606 0.159538 0.140980 0.160542 0.155628 0.141320 -0.058021 -0.145568 -0.105686 -0.133890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 8 9 10 11 12 22 23 24 25 C C Rh P C C C C O C O -0.094135 0.061571 0.233383 0.182427 0.024045 0.025871 0.010004 -0.058021 -0.145568 -0.105686 -0.133890 0.00000 -1.89183403e+00 -7.87893728e-01 -3.91490780e-01 1.85598855e+02 7.79442773e+00 1.88376826e+02 4.97187389e+00 1.13181298e+00 1.73097684e+02 -898.3906 -28.5649 -11.6582 -8.9405 -0.0023 -0.0015 0.0015 25.3142 35.7955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -898.2870 23.0697 35.5388 57.9023 78.4037 90.2876 99.0238 139.2527 165.9562 170.9808 184.5190 201.1888 237.0553 240.2483 264.9521 274.7564 327.6905 365.2822 407.1165 417.9825 459.0705 462.8113 521.2549 536.5981 546.9098 680.5198 691.9731 750.9800 754.2743 802.6483 807.4748 854.4674 867.2559 868.2208 964.0978 970.6213 972.7316 979.1749 1003.8473 1129.9241 1231.5561 1249.3374 1332.2578 1333.7691 1351.8758 1455.8441 1461.2647 1462.6957 1468.1172 1469.6772 1478.5634 1481.0458 1543.0426 1967.9724 2075.0396 2128.8470 3047.1581 3048.1206 3049.6011 3134.3720 3134.8223 3136.3358 3145.3262 3146.5681 3147.3073 3148.1425 3156.3827 3228.5156 3248.9661 1.1387 3.2708 6.5578 6.0923 12.2370 3.6170 4.0844 3.1929 3.3594 2.9726 5.1608 1.0709 1.0763 1.1643 2.3705 2.0793 3.0412 5.9448 9.5328 5.1595 11.0266 10.9461 7.3345 5.1835 8.2122 1.4562 2.9806 3.8409 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