Gaussian 16 GINC-NODE008 QSB14101 mXy rad sp3 CH abs from mXyI ts ES64L-G16RevC.01 28-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) freq=noraman temperature=403.15 319.07566999999995 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;12;16;20;21;22;23;25;26;31;35;8;9;10;11;13;14;15;17;18;19;24;27;28;29;30;32;33;34/rA:35nC0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.089,1.1168,-.0103;3.4045,3.4236,.057;4.463,3.5382,.9456;5.15,4.757,.955;4.7647,5.7905,.106;3.6931,5.6299,-.7679;2.9865,4.4233,-.809;2.747,2.2767,.0297;5.9878,4.8923,1.6315;5.3048,6.7301,.1254;3.4007,6.4425,-1.4252;1.8359,4.206,-1.7591;1.5103,5.1487,-2.2001;2.1277,3.534,-2.5706;.9878,3.7482,-1.2463;4.8376,2.4069,1.8695;4.8393,1.4533,1.3382;5.8251,2.5677,2.3033;4.1173,2.3237,2.6879;1.1888,.7328,1.1787;1.7532,.4921,2.4317;-.1907,.6256,1.0031;.9383,.1437,3.5086;2.841,.5759,2.5697;-1.0062,.2781,2.0804;-.4419,.037,3.333;1.3832,-.0466,4.4961;-1.0843,-.2377,4.1823;2.8151,.3397,-.1275;1.4762,1.1255,-.8873;-2.5294,.1605,1.8862;-2.9261,-.5383,2.5928;-2.9832,1.1175,2.0377;-2.7371,-.1796,.8932;-1.0407,.9881,-.8827; g16 Output=mXy_rad_mXyI-Habs_d.log nprocshared=16 mem=64GB chk=mXy_rad_mXyI-Habs_d #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/5=1,10=4,11=1,18=20,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 mXy rad sp3 CH abs from mXyI ts 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 12 12 12 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 12 1 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 0 1 1 1 5 -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 /opt/software/gaussian/g16_avx/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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 12 12 12 16 16 16 20 20 21 21 22 22 23 23 25 25 26 31 31 31 8 20 29 30 3 7 8 4 16 5 9 6 10 7 11 12 13 14 15 17 18 19 21 22 23 24 25 35 26 27 26 31 28 32 33 34 1.3341 1.54 1.07 1.07 1.3868 1.3871 1.3223 1.3991 1.5079 1.3918 1.0853 1.3921 1.0839 1.3988 1.0853 1.5079 1.0905 1.0933 1.0917 1.0916 1.0905 1.0934 1.3952 1.3948 1.3947 1.0997 1.3951 2.1 1.3954 1.0997 1.3948 1.54 1.0997 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 20 20 29 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 7 13 13 14 3 3 3 17 17 18 1 1 21 20 20 23 20 20 25 21 21 26 22 22 26 23 23 25 25 25 25 32 32 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 31 31 31 31 31 31 20 29 30 29 30 30 7 8 8 4 16 16 5 9 9 6 10 10 7 11 11 6 12 12 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 24 25 35 35 26 27 27 26 31 31 25 28 28 32 33 34 33 34 34 118.8133 107.4625 107.4625 107.4625 107.4625 107.74 124.7846 117.6729 117.5422 116.8091 121.3456 121.8392 120.4569 119.4591 120.084 120.6823 119.6577 119.6599 120.4512 120.0799 119.4688 116.8151 121.2954 121.8849 110.9842 110.6454 110.931 108.1103 108.6908 107.3554 110.953 110.9797 110.6126 108.7214 107.3921 108.0587 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 1 1 8 8 2 2 14 14 -1 -2 179.6129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4692 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 20 20 29 29 30 30 8 8 29 29 30 30 7 7 8 8 3 3 8 8 2 2 16 16 2 2 2 4 4 4 3 3 9 9 4 4 10 10 5 5 11 11 2 2 2 6 6 6 1 1 22 22 1 1 21 21 20 20 24 24 20 20 35 35 21 21 27 27 22 22 31 31 22 22 22 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 20 20 20 20 20 20 3 3 3 3 7 7 7 7 4 4 4 4 16 16 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 31 31 31 31 31 31 3 7 3 7 3 7 21 22 21 22 21 22 4 16 4 16 6 12 6 12 5 9 5 9 17 18 19 17 18 19 6 10 6 10 7 11 7 11 2 12 2 12 13 14 15 13 14 15 23 24 23 24 25 35 25 35 26 27 26 27 26 31 26 31 25 28 25 28 23 28 23 28 32 33 34 32 33 34 70.7641 -109.705 -51.4612 128.0697 -167.0134 12.5176 -65.2689 114.7259 56.8763 -123.129 172.586 -7.4193 -0.104 179.0098 179.7083 -1.178 -0.1598 179.0718 -179.9723 -0.7407 0.2514 -179.7988 -178.8576 1.0922 44.5006 165.4934 -74.577 -136.4306 -15.4377 104.4919 -0.1355 179.8782 179.915 -0.0713 -0.142 179.9634 179.8443 -0.0503 0.2804 -178.9463 -179.8243 0.949 167.6832 -72.2977 46.7411 -13.1244 106.8946 -134.0665 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 152.2579 -87.7421 32.2579 -27.7295 92.2705 -147.7295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. Berny optimization. saddle point Step number 61 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04191 0.00037 0.00056 0.00284 0.00306 0.00588 0.00970 0.01366 0.01501 0.01553 0.01696 0.01784 0.01855 0.01969 0.02054 0.02153 0.02184 0.02380 0.02479 0.02538 0.02572 0.02627 0.02847 0.03149 0.03537 0.04419 0.04951 0.05559 0.05631 0.05698 0.05729 0.05853 0.05870 0.05904 0.07118 0.10738 0.10847 0.10920 0.11679 0.11747 0.11972 0.12014 0.12093 0.12202 0.12394 0.12459 0.13617 0.14263 0.14530 0.14644 0.14749 0.14983 0.15318 0.16139 0.16488 0.18117 0.18501 0.18675 0.18820 0.19000 0.19177 0.20079 0.21886 0.24772 0.26953 0.27446 0.28743 0.29703 0.31521 0.31949 0.33071 0.33204 0.33352 0.33839 0.33952 0.34477 0.34576 0.35027 0.35121 0.35994 0.36038 0.36404 0.37969 0.38623 0.38889 0.38948 0.39199 0.39448 0.40532 0.42653 0.45072 0.45770 0.46356 0.47125 0.49380 0.49788 0.51847 0.56868 0.77281 6.661917545e-12 0.00000000e+00 Linear search 1 2 0.00014270 0.00000002 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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.34724 2.79646 2.05701 2.05774 2.61481 2.61563 2.79871 2.64765 2.85038 2.62963 2.05148 2.63140 2.04816 2.64447 2.05128 2.84816 2.06052 2.06405 2.06709 2.06319 2.06105 2.06806 2.64864 2.65033 2.61782 2.04921 2.64375 4.04517 2.62544 2.04746 2.64097 2.84362 2.04874 2.05913 2.06466 2.06424 1.86189 1.84268 1.80439 1.97514 2.00978 1.95065 2.19381 2.07068 2.01686 2.02649 2.13324 2.12339 2.10640 2.08139 2.09539 2.10590 2.08846 2.08883 2.10217 2.09676 2.08425 2.03147 2.12059 2.13101 1.93748 1.93747 1.92553 1.89322 1.89132 1.87705 1.93816 1.93231 1.93349 1.89604 1.86997 1.89198 2.08218 2.15272 2.04566 2.11702 2.06871 2.09743 2.14587 2.07325 2.06389 2.09212 2.09589 2.09518 2.04870 2.14885 2.08562 2.11699 2.09464 2.07155 1.92447 1.93857 1.93888 1.89453 1.89476 1.87096 3.16891 3.03788 0.50995 -2.52154 -1.61026 1.64144 2.61109 -0.42040 -1.86324 1.19831 0.15552 -3.06611 2.42929 -0.79235 -0.01769 3.11124 -3.09107 0.03786 0.01767 -3.10812 3.09291 -0.03288 0.00781 -3.13383 -3.12119 0.02035 0.82536 2.93316 -1.25044 -2.32960 -0.22179 1.87779 0.00059 -3.14067 -3.14095 0.00097 -0.00066 3.13867 3.14061 -0.00325 -0.00771 3.11798 3.13614 -0.02136 -3.06636 -0.95911 1.11993 0.09194 2.19919 -2.00495 3.06733 -0.06746 0.00092 -3.13388 -3.06441 0.05668 -0.00130 3.11979 -0.00164 3.14139 3.13304 -0.00711 0.00233 3.13733 -3.11887 0.01614 0.00273 -3.13925 -3.14030 0.00090 -0.00301 3.13897 -3.13826 0.00371 3.13407 -1.04818 1.03265 -0.01425 2.08669 -2.11567 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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-0.00000 -0.00002 -0.00001 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 2.34725 2.79644 2.05701 2.05774 2.61481 2.61563 2.79871 2.64765 2.85038 2.62963 2.05148 2.63140 2.04816 2.64447 2.05128 2.84816 2.06052 2.06405 2.06709 2.06319 2.06105 2.06806 2.64864 2.65033 2.61782 2.04921 2.64375 4.04517 2.62544 2.04746 2.64097 2.84362 2.04874 2.05913 2.06466 2.06424 1.86191 1.84269 1.80437 1.97514 2.00978 1.95065 2.19381 2.07066 2.01687 2.02649 2.13324 2.12338 2.10640 2.08140 2.09539 2.10590 2.08846 2.08883 2.10218 2.09676 2.08425 2.03147 2.12060 2.13101 1.93748 1.93747 1.92553 1.89321 1.89132 1.87705 1.93816 1.93231 1.93348 1.89605 1.86997 1.89198 2.08218 2.15272 2.04566 2.11703 2.06871 2.09742 2.14587 2.07325 2.06389 2.09212 2.09589 2.09518 2.04870 2.14886 2.08561 2.11699 2.09464 2.07155 1.92447 1.93857 1.93888 1.89453 1.89475 1.87096 3.16893 3.03786 0.50992 -2.52145 -1.61030 1.64152 2.61105 -0.42032 -1.86321 1.19831 0.15558 -3.06609 2.42934 -0.79233 -0.01771 3.11121 -3.09097 0.03794 0.01769 -3.10811 3.09281 -0.03298 0.00782 -3.13383 -3.12117 0.02037 0.82517 2.93299 -1.25063 -2.32980 -0.22198 1.87759 0.00059 -3.14068 -3.14094 0.00098 -0.00066 3.13867 3.14061 -0.00325 -0.00771 3.11798 3.13613 -0.02136 -3.06667 -0.95943 1.11962 0.09163 2.19887 -2.00526 3.06729 -0.06751 0.00090 -3.13390 -3.06436 0.05676 -0.00128 3.11984 -0.00164 3.14140 3.13304 -0.00710 0.00232 3.13733 -3.11891 0.01611 0.00275 -3.13924 -3.14029 0.00090 -0.00302 3.13896 -3.13828 0.00370 3.13417 -1.04808 1.03275 -0.01414 2.08680 -2.11555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000710 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.081570e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 12 12 12 16 16 16 20 20 21 21 22 22 23 23 25 25 26 31 31 31 8 20 29 30 3 7 8 4 16 5 9 6 10 7 11 12 13 14 15 17 18 19 21 22 23 24 25 35 26 27 26 31 28 32 33 34 1.2421 1.4798 1.0885 1.0889 1.3837 1.3841 1.481 1.4011 1.5084 1.3915 1.0856 1.3925 1.0838 1.3994 1.0855 1.5072 1.0904 1.0922 1.0939 1.0918 1.0907 1.0944 1.4016 1.4025 1.3853 1.0844 1.399 2.1406 1.3893 1.0835 1.3975 1.5048 1.0841 1.0896 1.0926 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 20 20 29 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 7 13 13 14 3 3 3 17 17 18 1 1 21 20 20 23 20 20 25 21 21 26 22 22 26 23 23 25 25 25 25 32 32 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 31 31 31 31 31 31 20 29 30 29 30 30 7 8 8 4 16 16 5 9 9 6 10 10 7 11 11 6 12 12 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 24 25 35 35 26 27 27 26 31 31 25 28 28 32 33 34 33 34 34 106.6786 105.5777 103.384 113.1672 115.1521 111.7641 125.6962 118.641 115.5575 116.1092 122.2256 121.6611 120.6877 119.2551 120.0571 120.6594 119.6597 119.6809 120.4457 120.1354 119.4187 116.3945 121.501 122.0981 111.0095 111.0086 110.3248 108.4733 108.3645 107.5471 111.0483 110.7132 110.7808 108.6353 107.1413 108.4026 119.3003 123.3415 117.2078 121.2966 118.5284 120.1739 122.9492 118.7883 118.2525 119.8697 120.0854 120.0449 117.3818 123.1202 119.497 121.2948 120.014 118.6913 110.2642 111.0717 111.0896 108.5488 108.5615 107.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 1 8 2 14 -1 181.5649 -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 20 20 29 29 30 30 8 8 29 29 30 30 7 7 8 8 3 3 8 8 2 2 16 16 2 2 2 4 4 4 3 3 9 9 4 4 10 10 5 5 11 11 2 2 2 6 6 6 1 1 22 22 1 1 21 21 20 20 24 24 20 20 35 35 21 21 27 27 22 22 31 31 22 22 22 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 20 20 20 20 20 20 3 3 3 3 7 7 7 7 4 4 4 4 16 16 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 31 31 31 31 31 3 7 3 7 3 7 21 22 21 22 21 22 4 16 4 16 6 12 6 12 5 9 5 9 17 18 19 17 18 19 6 10 6 10 7 11 7 11 2 12 2 12 13 14 15 13 14 15 23 24 23 24 25 35 25 35 26 27 26 27 26 31 26 31 25 28 25 28 23 28 23 28 32 33 34 32 33 29.2179 -144.4736 -92.2612 94.0474 149.6042 -24.0872 -106.7559 68.658 8.9109 -175.6752 139.1879 -45.3983 -1.0133 178.2609 -177.1052 2.1691 1.0123 -178.0824 177.2105 -1.8841 0.4476 -179.5553 -178.8311 1.166 47.2896 168.0577 -71.645 -133.4761 -12.7079 107.5893 0.0339 -179.9472 -179.9632 0.0557 -0.0376 179.8326 179.9435 -0.1863 -0.4415 178.6473 179.6874 -1.2238 -175.6895 -54.9531 64.1675 5.2678 126.0042 -114.8753 175.745 -3.8654 0.0525 -179.558 -175.5778 3.2475 -0.0746 178.7507 -0.094 179.9887 179.5101 -0.4072 0.1333 179.7557 -178.6979 0.9245 0.1565 -179.8657 -179.9262 0.0516 -0.1724 179.8495 -179.8091 0.2128 179.5687 -60.0565 59.1663 -0.8165 119.5583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 13 14 15 17 18 19 24 27 28 29 30 32 33 34 1 2 3 4 5 6 7 12 16 20 21 22 23 25 26 31 6-311++G(d,p) 35 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 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 6 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 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 53 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 3.5112000 1.7556000 83.11386300 5.20187600 0.00000000 0.00000000 P - G 2 2 2.9688000 1.4844000 82.81110900 3.37968200 0.00000000 0.00000000 D - G 2 2 1.9066000 0.9533000 10.30427700 7.58803200 0.00000000 0.00000000 F - G 2 2.3075000 -21.47793600 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 35 35 35 1.00e+00 60 F C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.000000 5.319540 6.261369 6.333495 7.222562 7.912870 7.828128 7.027903 5.667718 7.585273 8.723938 8.584108 7.330402 8.184442 7.731308 6.545080 5.908130 6.259867 6.560381 4.858530 4.208674 4.822639 2.876644 4.445415 5.889071 2.154185 3.238924 5.331333 3.452368 6.248631 5.308671 1.092346 1.771530 1.758606 0.000000 3.310274 3.743957 4.317129 5.177921 5.488890 5.036980 4.143213 3.313183 5.899240 6.379817 5.676643 4.255967 5.054747 4.784003 3.434985 4.610620 4.998156 5.526517 3.931241 3.072583 4.381776 2.140611 4.903580 5.215052 3.061801 4.371209 5.987013 5.201926 4.394457 2.985788 3.294479 4.383661 3.141023 3.144964 0.000000 0.4484260 0.2595816 0.2095924 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 503 503 503 503 503 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 0.7621 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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 53. 10858 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 5.15D-14 1.00D-09 XBig12= 4.91D-01 1.11D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.15D-14 1.00D-09 XBig12= 2.55D-02 3.08D-02. 102 vectors produced by pass 2 Test12= 5.15D-14 1.00D-09 XBig12= 5.83D-04 3.29D-03. 102 vectors produced by pass 3 Test12= 5.15D-14 1.00D-09 XBig12= 7.16D-06 4.71D-04. 102 vectors produced by pass 4 Test12= 5.15D-14 1.00D-09 XBig12= 1.25D-07 3.78D-05. 102 vectors produced by pass 5 Test12= 5.15D-14 1.00D-09 XBig12= 1.25D-09 3.25D-06. 102 vectors produced by pass 6 Test12= 5.15D-14 1.00D-09 XBig12= 9.48D-12 1.80D-07. 46 vectors produced by pass 7 Test12= 5.15D-14 1.00D-09 XBig12= 7.44D-14 1.68D-08. 2 vectors produced by pass 8 Test12= 5.15D-14 1.00D-09 XBig12= 5.25D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.61D-15 Solved reduced A of dimension 762 with 108 vectors. 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121.661 -21.958 -21.454 43.412 -20.526 -20.055 40.582 8 H 1 -0.625 0.4307 0.6511 -0.0054 0.8317 -0.5553 0.7806 0.3505 0.5174 -0.0033 -0.0026 0.0059 -1.764 -1.394 3.158 -0.63 -0.497 1.127 -0.589 -0.465 1.053 9 H 1 -0.6254 0.3431 0.7008 0.6017 -0.3597 0.7131 0.4968 0.8677 0.0185 -0.0017 5.0E-4 0.0012 -0.915 0.265 0.65 -0.327 0.095 0.232 -0.305 0.088 0.217 10 H 1 0.6882 -0.3138 -0.6541 0.721 0.3956 0.5689 -0.0802 0.8631 -0.4985 -0.0033 -0.0026 0.006 -1.77 -1.406 3.177 -0.632 -0.502 1.134 -0.591 -0.469 1.06 11 H 1 -0.5949 0.3993 0.6976 0.3402 0.9114 -0.2316 0.7283 -0.0995 0.678 -0.0127 -0.0051 0.0178 -1.7 -0.688 2.388 -0.607 -0.245 0.852 -0.567 -0.229 0.797 12 C 13 -0.5879 0.2955 0.753 0.6834 0.6795 0.2669 -0.4328 0.6716 -0.6014 -0.0031 -0.0019 0.005 -1.652 -1.009 2.661 -0.59 -0.36 0.95 -0.551 -0.337 0.888 13 H 1 0.9334 -0.1613 -0.3205 0.2322 0.9525 0.197 0.2735 -0.2583 0.9265 -0.0041 -0.0028 0.0069 -2.19 -1.469 3.659 -0.781 -0.524 1.306 -0.731 -0.49 1.221 14 H 1 -0.2672 0.4892 0.8303 0.6348 0.7376 -0.2303 0.725 -0.4655 0.5076 -0.0058 -0.0026 0.0083 -3.073 -1.367 4.44 -1.096 -0.488 1.584 -1.025 -0.456 1.481 15 H 1 -0.6274 0.3078 0.7153 0.6224 0.7502 0.2231 0.468 -0.5852 0.6622 -0.0122 -0.005 0.0173 -1.641 -0.677 2.318 -0.585 -0.242 0.827 -0.547 -0.226 0.773 16 C 13 -0.5224 0.0574 0.8508 0.3777 0.9101 0.1704 0.7645 -0.4104 0.4971 -0.0058 -0.0028 0.0085 -3.071 -1.469 4.54 -1.096 -0.524 1.62 -1.025 -0.49 1.514 17 H 1 -0.528 0.3871 0.7559 0.2741 0.9201 -0.2797 0.8038 -0.0595 0.5919 -0.0031 -0.0019 0.005 -1.652 -1.008 2.66 -0.59 -0.36 0.949 -0.551 -0.336 0.887 18 H 1 -0.5691 0.7587 0.3169 0.739 0.641 -0.2075 0.3606 -0.1161 0.9255 -0.0043 -0.0023 0.0066 -2.317 -1.217 3.534 -0.827 -0.434 1.261 -0.773 -0.406 1.179 19 H 1 -0.1112 0.9641 0.2412 0.7366 -0.083 0.6713 -0.6672 -0.2523 0.7009 -0.0516 0.01 0.0416 -6.921 1.338 5.583 -2.47 0.478 1.992 -2.309 0.446 1.862 20 C 13 0.931 0.0368 0.3631 -0.3507 -0.1854 0.9179 -0.1011 0.982 0.1597 -0.0311 -0.0212 0.0523 -4.174 -2.842 7.016 -1.489 -1.014 2.503 -1.392 -0.948 2.34 21 C 13 0.4875 -0.0738 0.87 0.7924 0.4559 -0.4053 -0.3668 0.8869 0.2807 -0.0324 -0.0248 0.0572 -4.346 -3.328 7.675 -1.551 -1.188 2.738 -1.45 -1.11 2.56 22 C 13 -0.122 0.9594 0.2544 0.8066 -0.0535 0.5886 -0.5783 -0.277 0.7673 -0.0229 0.0093 0.0136 -3.074 1.252 1.822 -1.097 0.447 0.65 -1.025 0.417 0.608 23 C 13 -0.292 0.8034 0.5189 0.8737 0.4447 -0.197 0.389 -0.3959 0.8318 -0.0045 -4.0E-4 0.0049 -2.411 -0.228 2.639 -0.86 -0.081 0.942 -0.804 -0.076 0.88 24 H 1 -0.1124 0.965 0.2369 0.7714 -0.0655 0.6329 -0.6263 -0.2539 0.7371 -0.0244 0.0087 0.0157 -3.275 1.174 2.101 -1.168 0.419 0.75 -1.092 0.391 0.701 25 C 13 0.8003 -0.0714 0.5954 -0.5919 -0.2527 0.7654 -0.0958 0.9649 0.2445 -0.0304 -0.0251 0.0555 -4.073 -3.37 7.442 -1.453 -1.202 2.656 -1.359 -1.124 2.483 26 C 13 -0.0623 0.9195 0.3882 0.8116 -0.1797 0.5559 -0.5809 -0.3497 0.735 -0.0015 -7.0E-4 0.0022 -0.775 -0.381 1.157 -0.277 -0.136 0.413 -0.259 -0.127 0.386 27 H 1 0.8037 -0.0637 0.5917 -0.1057 0.9632 0.2472 -0.5856 -0.2612 0.7673 -0.0045 -9.0E-4 0.0053 -2.384 -0.464 2.848 -0.851 -0.166 1.016 -0.795 -0.155 0.95 28 H 1 -0.0233 -0.1713 0.9849 0.8281 0.5487 0.115 -0.5602 0.8183 0.1291 -0.0393 -0.0088 0.0482 -20.989 -4.72 25.709 -7.489 -1.684 9.174 -7.001 -1.575 8.576 29 H 1 0.7833 -0.2842 -0.553 0.1651 0.9526 -0.2557 0.5994 0.109 0.793 -0.039 -0.0088 0.0478 -20.819 -4.672 25.49 -7.429 -1.667 9.096 -6.944 -1.558 8.503 30 H 1 -0.1153 0.9362 0.3321 0.2772 -0.2907 0.9158 0.9539 0.1976 -0.226 -0.0017 -7.0E-4 0.0023 -0.225 -0.089 0.314 -0.08 -0.032 0.112 -0.075 -0.03 0.105 31 C 13 -0.2108 0.8939 0.3957 0.2925 -0.3286 0.898 0.9327 0.305 -0.1922 -7.0E-4 -5.0E-4 0.0012 -0.383 -0.248 0.631 -0.137 -0.088 0.225 -0.128 -0.083 0.21 32 H 1 0.0414 0.9488 0.3132 0.2841 -0.3117 0.9067 0.9579 0.0515 -0.2825 -9.0E-4 -5.0E-4 0.0014 -0.457 -0.291 0.747 -0.163 -0.104 0.267 -0.152 -0.097 0.249 33 H 1 -0.2557 0.9019 0.3482 0.1794 -0.3096 0.9338 0.95 0.3012 -0.0827 -9.0E-4 -8.0E-4 0.0018 -0.492 -0.448 0.94 -0.175 -0.16 0.335 -0.164 -0.149 0.313 34 H 1 6.18017539e-02 -1.85549371e-01 4.62695297e-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 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 6 6 1 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 6 1 1 1 1 6 1 1 1 53 -0.029487541 -0.030515807 0.028846036 -0.001864235 -0.003517815 -0.000373532 -0.000406214 0.000431545 -0.000505195 0.000111030 -0.000134274 0.000158579 0.000041986 0.000005361 0.000030085 -0.000030752 -0.000135312 0.000054567 0.000187049 0.000225476 0.000160636 0.002505206 0.008001849 0.004245348 0.000027555 0.000043259 -0.000000857 -0.000008949 -0.000020225 0.000030515 0.000016177 0.000009785 -0.000000299 0.000230099 0.000058648 0.000203933 -0.000072097 -0.000049547 0.000042607 0.000036719 -0.000114469 -0.000093979 -0.000317065 0.000169278 0.000070028 0.000189958 0.000888036 0.000391386 0.000506743 -0.000244034 -0.000324645 0.000065856 -0.000229914 -0.000134855 0.000804003 0.001457306 0.000057760 0.026961209 0.021094213 -0.030625251 0.001796607 -0.002990234 0.010326520 0.005484210 -0.001553468 0.020730531 0.004307568 -0.000894383 0.005948205 -0.011527585 -0.001528545 -0.003099994 -0.028988953 -0.003149364 -0.006863049 0.003950758 -0.000705847 0.005005732 -0.004226527 0.001743483 -0.009459114 0.004943615 0.002587609 -0.009080336 0.020622562 -0.002752574 -0.000893563 0.003917848 0.010186737 -0.013054409 0.031867062 -0.002965667 0.008003900 -0.006520669 -0.007881625 0.009935776 -0.008176943 0.013487832 0.000764624 -0.006442722 -0.004701226 -0.008632932 -0.010503567 0.003693916 -0.011864761 0.031867062 0.009493126 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7634 0.7642 0.7647 0.7647 0.7644 0.7646 0.7641 0.7643 0.7642 0.7638 0.7644 0.7642 0.7640 0.7641 0.7642 0.7642 0.7639 0.7643 0.7641 0.7640 0.7641 0.7641 0.7641 0.7639 0.7641 0.7641 0.7637 0.7640 0.7641 0.7640 0.7641 0.7639 0.7639 0.7640 0.7640 0.7641 0.7639 0.7638 0.7642 0.7642 0.7641 0.7640 0.7640 0.7641 0.7640 0.7640 0.7640 0.7640 0.7640 0.7640 0.7640 0.7640 0.7640 0.7639 0.7640 0.7640 0.7640 0.7640 0.7640 open 1 1 1 -631.705567286369 -631.705568757797 -0.000001471428 -631.705568809068 -0.000000051271 -631.705568814042 -0.000000004973 -631.705568817557 -0.000000003515 -631.705568817714 -0.000000000158 -631.705568817791 -0.000000000077 -631.705568817782 0.000000000010 -631.705568817789 -0.000000000008 -631.705568817802 -0.000000000013 -631.705568818 10 0.7640 6.210107360528e+02 -3.658640075196e+03 1.306315009460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589411881 LenY= 8589156351 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7640 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 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 C C C C C C C H H H H C H H H C H H H C C C C H C C H H H H C H H H I 13 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 13 1 1 1 1 13 1 1 1 127 0.17807 0.33868 0.00348 0.02996 -0.00496 0.02975 0.00118 -0.03037 0.00257 0.00080 0.00233 0.01288 -0.00036 -0.00080 -0.00098 0.01815 -0.00079 -0.00022 -0.00113 -0.01645 0.00987 0.00841 -0.00452 -0.00066 -0.00533 0.00647 0.00031 -0.00077 -0.00457 -0.00578 0.00051 -0.00003 -0.00036 -0.00035 0.00000 200.18921 380.74575 3.91595 33.68553 -5.57371 33.44871 1.32713 -135.76468 11.48442 3.58511 10.43096 14.47944 -1.59944 -3.59376 -4.37816 20.39903 -3.52004 -0.98203 -5.04279 -18.48808 11.09666 9.45602 -5.07918 -2.94465 -5.98713 7.27401 1.39539 -3.42580 -20.44113 -25.85591 0.57294 -0.11236 -1.60889 -1.54839 0.00001 71.43249 135.85955 1.39731 12.01984 -1.98884 11.93533 0.47355 -48.44421 4.09793 1.27926 3.72203 5.16662 -0.57072 -1.28234 -1.56224 7.27888 -1.25604 -0.35041 -1.79939 -6.59701 3.95956 3.37414 -1.81238 -1.05072 -2.13636 2.59555 0.49791 -1.22241 -7.29390 -9.22603 0.20444 -0.04009 -0.57409 -0.55250 0.00000 66.77593 127.00311 1.30622 11.23628 -1.85919 11.15729 0.44268 -45.28622 3.83079 1.19587 3.47939 4.82982 -0.53352 -1.19875 -1.46040 6.80439 -1.17416 -0.32757 -1.68209 -6.16696 3.70145 3.15419 -1.69423 -0.98223 -1.99709 2.42635 0.46545 -1.14272 -6.81843 -8.62460 0.19111 -0.03748 -0.53667 -0.51649 0.00000 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 -0.109807 -0.215793 -0.067035 -0.005228 -0.033468 -0.005314 -0.069360 -0.059038 -0.003208 -0.001850 -0.003881 -0.012373 -0.003376 -0.005091 -0.001309 -0.012960 -0.003817 -0.002594 -0.002933 -0.002093 -0.004073 0.003182 -0.000315 0.000579 0.000296 -0.001156 -0.000468 -0.001429 0.009920 -0.003679 0.000788 0.000556 0.000711 0.001053 0.005071 0.310383 0.593992 0.007196 0.028921 0.020725 0.032612 0.044614 0.151143 -0.000810 0.001027 0.003403 -0.009266 -0.000407 -0.003369 -0.003173 -0.005950 -0.000922 -0.002199 -0.003645 -0.012040 0.000950 0.007554 -0.004198 0.001691 -0.004610 0.009437 -0.000238 -0.001898 0.015253 -0.006091 -0.000780 -0.000466 -0.000810 -0.000660 -0.001849 -0.200576 -0.378199 0.059839 -0.023692 0.012743 -0.027298 0.024746 -0.092105 0.004018 0.000823 0.000478 0.021639 0.003783 0.008460 0.004482 0.018910 0.004740 0.004793 0.006577 0.014132 0.003123 -0.010736 0.004514 -0.002270 0.004313 -0.008281 0.000706 0.003327 -0.025173 0.009770 -0.000009 -0.000090 0.000099 -0.000393 -0.003222 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 0.246155 0.271336 0.024208 0.012046 0.014928 0.011979 0.015889 0.100641 0.001622 0.000665 0.000951 0.002031 0.000347 0.000027 -0.000558 -0.000166 -0.001843 0.000622 0.001810 -0.018206 0.024516 0.033469 -0.010189 -0.002306 -0.009989 0.031071 0.000074 0.002418 -0.018329 0.005357 -0.000253 -0.000128 -0.000253 0.000107 -0.000602 0.056223 0.034241 0.028039 0.001307 0.009301 -0.001895 0.010242 0.019852 0.002603 0.000482 -0.000464 0.008098 0.000306 -0.002266 0.005327 0.003449 0.004630 0.002404 -0.002847 -0.021394 0.023538 0.017379 -0.009857 0.000185 -0.009245 0.018265 -0.001160 -0.002415 -0.007971 0.031099 -0.001297 -0.000872 -0.001304 -0.000890 0.000061 0.117512 0.187298 0.035743 0.016989 -0.000559 0.005934 -0.048083 0.051547 0.004259 -0.000106 -0.005114 0.000781 -0.003409 -0.000162 -0.002853 -0.011323 -0.004432 0.000452 -0.001315 -0.023151 0.021519 0.020638 -0.011019 -0.002127 -0.010312 0.022452 -0.000901 -0.001057 0.013407 -0.000843 -0.000395 -0.000042 0.000156 -0.000129 0.000229 -0.4399 0.0051 0.898 0.7984 -0.4556 0.3937 0.4111 0.8902 0.1963 -0.2274 -0.2225 0.45 -30.521 -29.863 60.385 -10.891 -10.656 21.547 -10.181 -9.961 20.142 1 C 13 0.1238 -0.2132 0.9691 0.9511 -0.2531 -0.1771 0.2831 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1.14055510e-01 -4.18844310e-01 3.64278035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2899 -1.0646 0.9259 1.4404 -118.7113 -117.2155 -105.9964 -3.2002 -1.3392 -3.6239 -4.7369 -3.2411 7.9780 -3.2002 -1.3392 -3.6239 -589.3135 -791.0881 -246.4064 -166.7423 -292.5346 -81.4551 -175.3687 -257.9032 -101.1619 -2.9976 -4456.2672 -6377.0957 -2221.5437 -2111.9117 -99.5962 -1719.1784 -152.9436 -156.7952 -112.0297 -1777.8287 -1019.8770 -1391.8029 1.3041 -15.9576 -586.9091 0 -631.7055688 0.76404 0. 0.750154 6.595E-9 3.224E-6 -3.5217472,-2.4096791,5.9314263,-2.3792535,-0.9956792,-2.6942724 C01 [X(C16H18I1)] 0.1140555 -0.4188443 0.364278 0.000002121 -0.000001135 0.000005866 0.000002659 -0.000000966 0.000001105 -0.000000588 0.000000270 0.000000485 -0.000000194 0.000000592 -0.000000832 0.000001093 -0.000000950 -0.000001931 0.000002995 -0.000002753 -0.000001961 0.000003536 -0.000002820 -0.000000875 0.000000975 -0.000002608 0.000001219 -0.000002168 0.000002018 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319.07566999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;12;16;20;21;22;23;25;26;31;35;8;9;10;11;13;14;15;17;18;19;24;27;28;29;30;32;33;34/rA:35nC0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1435,.8067,-.5226;3.1202,3.2959,-.0274;3.4339,3.6376,1.2763;3.8082,4.9705,1.4913;3.8436,5.8772,.4363;3.5069,5.4782,-.8546;3.1276,4.1559,-1.1118;2.6546,1.9182,-.3077;4.0721,5.2923,2.4939;4.1364,6.9042,.6214;3.5348,6.1932,-1.6708;2.7271,3.691,-2.4884;2.8675,4.4829,-3.2247;3.3163,2.8242,-2.7958;1.6743,3.3943,-2.4979;3.363,2.6428,2.4078;3.8528,1.7053,2.1371;3.8432,3.0412,3.3024;2.3229,2.4048,2.651;1.4335,.419,.7166;1.9746,-.5847,1.5317;.2803,1.0689,1.1798;1.3923,-.9196,2.7432;2.8705,-1.0963,1.1976;-.3329,.755,2.3975;.2504,-.2531,3.1699;1.827,-1.6989,3.3578;-.206,-.5118,4.1186;2.9732,.1454,-.7655;1.504,.9859,-1.3855;-1.5671,1.4535,2.9007;-1.8691,1.0401,3.8626;-1.39,2.5247,3.023;-2.3962,1.3414,2.1983;-.5654,2.6378,-.0058; Gaussian 16 GINC-NODE008 QSB14101 mXy rad sp3 CH abs from mXyI ts ES64L-G16RevC.01 UM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.07566999999995 AuxInfo=1/0/N:1;2;3;4;5;6;7;12;16;20;21;22;23;25;26;31;35;8;9;10;11;13;14;15;17;18;19;24;27;28;29;30;32;33;34/rA:35nC0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0C0H0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1435,.8067,-.5226;3.1202,3.2959,-.0274;3.4339,3.6376,1.2763;3.8082,4.9705,1.4913;3.8436,5.8772,.4363;3.5069,5.4782,-.8546;3.1276,4.1559,-1.1118;2.6546,1.9182,-.3077;4.0721,5.2923,2.4939;4.1364,6.9042,.6214;3.5347,6.1932,-1.6708;2.7271,3.691,-2.4884;2.8675,4.4829,-3.2247;3.3163,2.8242,-2.7958;1.6743,3.3943,-2.4979;3.363,2.6428,2.4078;3.8528,1.7053,2.1371;3.8432,3.0412,3.3024;2.3229,2.4048,2.651;1.4335,.419,.7166;1.9746,-.5847,1.5317;.2803,1.0689,1.1798;1.3923,-.9196,2.7432;2.8705,-1.0963,1.1976;-.3329,.755,2.3975;.2504,-.2531,3.1699;1.827,-1.6989,3.3578;-.206,-.5118,4.1186;2.9732,.1454,-.7655;1.504,.9859,-1.3855;-1.5671,1.4535,2.9007;-1.8691,1.0401,3.8626;-1.39,2.5247,3.023;-2.3962,1.3414,2.1983;-.5654,2.6378,-.0058; mXy rad sp3 CH abs from mXyI ts 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 12 12 12 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 12 1 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mXy_rad_mXyI-Habs_d.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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 12 12 12 16 16 16 20 20 21 21 22 22 23 23 25 25 26 31 31 31 8 20 29 30 3 7 8 4 16 5 9 6 10 7 11 12 13 14 15 17 18 19 21 22 23 24 25 35 26 27 26 31 28 32 33 34 1.2421 1.4798 1.0885 1.0889 1.3837 1.3841 1.481 1.4011 1.5084 1.3915 1.0856 1.3925 1.0838 1.3994 1.0855 1.5072 1.0904 1.0922 1.0939 1.0918 1.0907 1.0944 1.4016 1.4025 1.3853 1.0844 1.399 2.1406 1.3893 1.0835 1.3975 1.5048 1.0841 1.0896 1.0926 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 20 20 29 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 7 13 13 14 3 3 3 17 17 18 1 1 21 20 20 23 20 20 25 21 21 26 22 22 26 23 23 25 25 25 25 32 32 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 31 31 31 31 31 31 20 29 30 29 30 30 7 8 8 4 16 16 5 9 9 6 10 10 7 11 11 6 12 12 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 24 25 35 35 26 27 27 26 31 31 25 28 28 32 33 34 33 34 34 106.6786 105.5777 103.384 113.1672 115.1521 111.7641 125.6962 118.641 115.5575 116.1092 122.2256 121.6611 120.6877 119.2551 120.0571 120.6594 119.6597 119.6809 120.4457 120.1354 119.4187 116.3945 121.501 122.0981 111.0095 111.0086 110.3248 108.4733 108.3645 107.5471 111.0483 110.7132 110.7808 108.6353 107.1413 108.4026 119.3003 123.3415 117.2078 121.2966 118.5284 120.1739 122.9492 118.7883 118.2525 119.8697 120.0854 120.0449 117.3818 123.1202 119.497 121.2948 120.014 118.6913 110.2642 111.0717 111.0896 108.5488 108.5615 107.198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 1 1 8 8 2 2 14 14 -1 -2 181.5649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.0579 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 20 20 29 29 30 30 8 8 29 29 30 30 7 7 8 8 3 3 8 8 2 2 16 16 2 2 2 4 4 4 3 3 9 9 4 4 10 10 5 5 11 11 2 2 2 6 6 6 1 1 22 22 1 1 21 21 20 20 24 24 20 20 35 35 21 21 27 27 22 22 31 31 22 22 22 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 20 20 20 20 20 20 3 3 3 3 7 7 7 7 4 4 4 4 16 16 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 31 31 31 31 31 31 3 7 3 7 3 7 21 22 21 22 21 22 4 16 4 16 6 12 6 12 5 9 5 9 17 18 19 17 18 19 6 10 6 10 7 11 7 11 2 12 2 12 13 14 15 13 14 15 23 24 23 24 25 35 25 35 26 27 26 27 26 31 26 31 25 28 25 28 23 28 23 28 32 33 34 32 33 34 29.2179 -144.4736 -92.2612 94.0474 149.6042 -24.0872 -106.7559 68.658 8.9109 -175.6752 139.1879 -45.3983 -1.0133 178.2609 -177.1052 2.1691 1.0123 -178.0824 177.2105 -1.8841 0.4476 -179.5553 -178.8311 1.166 47.2896 168.0577 -71.645 -133.4761 -12.7079 107.5893 0.0339 -179.9472 -179.9632 0.0557 -0.0376 179.8326 179.9435 -0.1863 -0.4415 178.6473 179.6874 -1.2238 -175.6895 -54.9531 64.1675 5.2678 126.0042 -114.8753 175.745 -3.8654 0.0525 -179.558 -175.5778 3.2475 -0.0746 178.7507 -0.094 179.9887 179.5101 -0.4072 0.1333 179.7557 -178.6979 0.9245 0.1565 -179.8657 -179.9262 0.0516 -0.1724 179.8495 -179.8091 0.2128 179.5687 -60.0565 59.1663 -0.8165 119.5583 -121.2189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04934 0.00053 0.00088 0.00261 0.00328 0.00475 0.00787 0.01341 0.01516 0.01601 0.01616 0.01711 0.01736 0.01918 0.01938 0.01993 0.02076 0.02378 0.02447 0.02465 0.02490 0.02573 0.02802 0.02819 0.03432 0.03849 0.04274 0.05172 0.05601 0.05613 0.05623 0.05753 0.05767 0.05813 0.06387 0.10038 0.10369 0.10880 0.11071 0.11694 0.11916 0.11998 0.12171 0.12201 0.12228 0.12355 0.12476 0.12945 0.14272 0.14457 0.14471 0.14505 0.15289 0.15506 0.16083 0.17274 0.17502 0.18652 0.18833 0.18951 0.19068 0.19386 0.21046 0.24235 0.25201 0.26324 0.31032 0.31700 0.32180 0.32863 0.33047 0.33868 0.33957 0.34047 0.34439 0.34529 0.34843 0.35052 0.35067 0.35212 0.35322 0.35369 0.35971 0.36076 0.36291 0.36388 0.36428 0.36544 0.38994 0.42434 0.43756 0.45456 0.46537 0.46744 0.47950 0.48652 0.51596 0.51762 0.55555 R7 R1 D11 D12 A3 1 0.82143 -0.51078 -0.10361 -0.10113 0.08133 R2 A2 D10 A5 D9 Angle between quadratic step and forces= 81.56 degrees. 1 2 0.00005851 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.34724 2.79646 2.05701 2.05774 2.61481 2.61563 2.79871 2.64765 2.85038 2.62963 2.05148 2.63140 2.04816 2.64447 2.05128 2.84816 2.06052 2.06405 2.06709 2.06319 2.06105 2.06806 2.64864 2.65033 2.61782 2.04921 2.64375 4.04517 2.62544 2.04746 2.64097 2.84362 2.04874 2.05913 2.06466 2.06424 1.86189 1.84268 1.80439 1.97514 2.00978 1.95065 2.19381 2.07068 2.01686 2.02649 2.13324 2.12339 2.10640 2.08139 2.09539 2.10590 2.08846 2.08883 2.10217 2.09676 2.08425 2.03147 2.12059 2.13101 1.93748 1.93747 1.92553 1.89322 1.89132 1.87705 1.93816 1.93231 1.93349 1.89604 1.86997 1.89198 2.08218 2.15272 2.04566 2.11702 2.06871 2.09743 2.14587 2.07325 2.06389 2.09212 2.09589 2.09518 2.04870 2.14885 2.08562 2.11699 2.09464 2.07155 1.92447 1.93857 1.93888 1.89453 1.89476 1.87096 3.16891 3.03788 0.50995 -2.52154 -1.61026 1.64144 2.61109 -0.42040 -1.86324 1.19831 0.15552 -3.06611 2.42929 -0.79235 -0.01769 3.11124 -3.09107 0.03786 0.01767 -3.10812 3.09291 -0.03288 0.00781 -3.13383 -3.12119 0.02035 0.82536 2.93316 -1.25044 -2.32960 -0.22179 1.87779 0.00059 -3.14067 -3.14095 0.00097 -0.00066 3.13867 3.14061 -0.00325 -0.00771 3.11798 3.13614 -0.02136 -3.06636 -0.95911 1.11993 0.09194 2.19919 -2.00495 3.06733 -0.06746 0.00092 -3.13388 -3.06441 0.05668 -0.00130 3.11979 -0.00164 3.14139 3.13304 -0.00711 0.00233 3.13733 -3.11887 0.01614 0.00273 -3.13925 -3.14030 0.00090 -0.00301 3.13897 -3.13826 0.00371 3.13407 -1.04818 1.03265 -0.01425 2.08669 -2.11567 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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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-0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00017 -0.00018 -0.00018 -0.00018 -0.00019 -0.00019 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 2.34724 2.79645 2.05701 2.05774 2.61481 2.61563 2.79870 2.64765 2.85038 2.62963 2.05148 2.63140 2.04816 2.64447 2.05128 2.84816 2.06052 2.06405 2.06709 2.06319 2.06105 2.06806 2.64864 2.65033 2.61782 2.04921 2.64375 4.04517 2.62544 2.04746 2.64097 2.84362 2.04874 2.05913 2.06466 2.06423 1.86190 1.84268 1.80438 1.97514 2.00978 1.95065 2.19381 2.07068 2.01686 2.02649 2.13324 2.12339 2.10640 2.08140 2.09539 2.10590 2.08846 2.08883 2.10217 2.09676 2.08425 2.03147 2.12059 2.13101 1.93748 1.93747 1.92553 1.89321 1.89132 1.87705 1.93816 1.93231 1.93348 1.89605 1.86997 1.89198 2.08219 2.15271 2.04566 2.11703 2.06871 2.09743 2.14587 2.07324 2.06390 2.09212 2.09588 2.09518 2.04870 2.14886 2.08561 2.11699 2.09464 2.07155 1.92447 1.93857 1.93888 1.89453 1.89475 1.87096 3.16889 3.03792 0.50995 -2.52157 -1.61026 1.64141 2.61109 -0.42043 -1.86324 1.19830 0.15554 -3.06611 2.42930 -0.79235 -0.01769 3.11123 -3.09109 0.03783 0.01767 -3.10813 3.09292 -0.03288 0.00782 -3.13383 -3.12118 0.02036 0.82539 2.93320 -1.25040 -2.32957 -0.22176 1.87782 0.00059 -3.14067 -3.14094 0.00098 -0.00066 3.13867 3.14060 -0.00325 -0.00770 3.11800 3.13614 -0.02135 -3.06653 -0.95929 1.11976 0.09176 2.19900 -2.00514 3.06731 -0.06748 0.00091 -3.13388 -3.06439 0.05671 -0.00129 3.11981 -0.00165 3.14139 3.13304 -0.00711 0.00232 3.13732 -3.11888 0.01612 0.00274 -3.13924 -3.14030 0.00090 -0.00301 3.13897 -3.13826 0.00371 3.13411 -1.04814 1.03269 -0.01421 2.08672 -2.11563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000254 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.777599e-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 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 12 12 12 16 16 16 20 20 21 21 22 22 23 23 25 25 26 31 31 31 8 20 29 30 3 7 8 4 16 5 9 6 10 7 11 12 13 14 15 17 18 19 21 22 23 24 25 35 26 27 26 31 28 32 33 34 1.2421 1.4798 1.0885 1.0889 1.3837 1.3841 1.481 1.4011 1.5084 1.3915 1.0856 1.3925 1.0838 1.3994 1.0855 1.5072 1.0904 1.0922 1.0939 1.0918 1.0907 1.0944 1.4016 1.4025 1.3853 1.0844 1.399 2.1406 1.3893 1.0835 1.3975 1.5048 1.0841 1.0896 1.0926 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 20 20 29 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 7 7 7 13 13 14 3 3 3 17 17 18 1 1 21 20 20 23 20 20 25 21 21 26 22 22 26 23 23 25 25 25 25 32 32 33 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 31 31 31 31 31 31 20 29 30 29 30 30 7 8 8 4 16 16 5 9 9 6 10 10 7 11 11 6 12 12 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 24 25 35 35 26 27 27 26 31 31 25 28 28 32 33 34 33 34 34 106.6786 105.5777 103.384 113.1672 115.1521 111.7641 125.6962 118.641 115.5575 116.1092 122.2256 121.6611 120.6877 119.2551 120.0571 120.6594 119.6597 119.6809 120.4457 120.1354 119.4187 116.3945 121.501 122.0981 111.0095 111.0086 110.3248 108.4733 108.3645 107.5471 111.0483 110.7132 110.7808 108.6353 107.1413 108.4026 119.3003 123.3415 117.2078 121.2966 118.5284 120.1739 122.9492 118.7883 118.2525 119.8697 120.0854 120.0449 117.3818 123.1202 119.497 121.2948 120.014 118.6913 110.2642 111.0717 111.0896 108.5488 108.5615 107.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 1 8 2 14 -1 181.5649 -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 20 20 29 29 30 30 8 8 29 29 30 30 7 7 8 8 3 3 8 8 2 2 16 16 2 2 2 4 4 4 3 3 9 9 4 4 10 10 5 5 11 11 2 2 2 6 6 6 1 1 22 22 1 1 21 21 20 20 24 24 20 20 35 35 21 21 27 27 22 22 31 31 22 22 22 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 20 20 20 20 20 20 3 3 3 3 7 7 7 7 4 4 4 4 16 16 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 31 31 31 31 31 3 7 3 7 3 7 21 22 21 22 21 22 4 16 4 16 6 12 6 12 5 9 5 9 17 18 19 17 18 19 6 10 6 10 7 11 7 11 2 12 2 12 13 14 15 13 14 15 23 24 23 24 25 35 25 35 26 27 26 27 26 31 26 31 25 28 25 28 23 28 23 28 32 33 34 32 33 29.2179 -144.4736 -92.2612 94.0474 149.6042 -24.0872 -106.7559 68.658 8.9109 -175.6752 139.1879 -45.3983 -1.0133 178.2609 -177.1052 2.1691 1.0123 -178.0824 177.2105 -1.8841 0.4476 -179.5553 -178.8311 1.166 47.2896 168.0577 -71.645 -133.4761 -12.7079 107.5893 0.0339 -179.9472 -179.9632 0.0557 -0.0376 179.8326 179.9435 -0.1863 -0.4415 178.6473 179.6874 -1.2238 -175.6895 -54.9531 64.1675 5.2678 126.0042 -114.8753 175.745 -3.8654 0.0525 -179.558 -175.5778 3.2475 -0.0746 178.7507 -0.094 179.9887 179.5101 -0.4072 0.1333 179.7557 -178.6979 0.9245 0.1565 -179.8657 -179.9262 0.0516 -0.1724 179.8495 -179.8091 0.2128 179.5687 -60.0565 59.1663 -0.8165 119.5583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 2.719421 0.000000 3.593743 1.383699 0.000000 4.915714 2.363047 1.401077 0.000000 5.433246 2.720607 2.426818 1.391540 0.000000 4.877681 2.365640 2.816669 2.418997 1.392474 0.000000 3.540221 1.384129 2.462813 2.811187 2.423244 1.399396 0.000000 1.242103 1.481016 2.464254 3.726088 4.200156 3.701222 2.424451 0.000000 5.739319 3.353927 2.151318 1.085598 2.151317 3.400955 3.896764 4.609031 0.000000 6.516152 3.804436 3.404909 2.145635 1.083837 2.146700 3.402148 5.283894 2.471612 0.000000 5.680584 3.356709 3.902139 3.401235 2.152899 1.085490 2.151477 4.572636 4.294774 2.474126 0.000000 3.538994 2.523384 3.830832 4.317843 3.818375 2.543888 1.507180 2.811380 5.403416 4.688442 2.753547 0.000000 4.619554 3.419938 4.614566 4.833547 4.037309 2.648939 2.153812 3.890022 5.899916 4.718594 2.405255 1.090378 0.000000 3.257850 2.815178 4.154182 4.819504 4.477226 3.293667 2.155218 2.729404 5.885929 5.384807 3.558640 1.092250 1.771068 0.000000 3.289019 2.864241 4.171294 4.790759 4.413626 3.225097 2.147883 2.817253 5.854067 5.301994 3.461141 1.093859 1.771161 1.763507 0.000000 3.666840 2.532918 1.508355 2.541002 3.818343 4.324767 3.838364 2.898423 2.744165 4.685057 5.410225 5.047423 5.946196 5.207020 5.242391 0.000000 3.286787 2.784104 2.156400 3.328743 4.505297 4.827432 4.133599 2.730885 3.611396 5.422785 5.894269 5.158025 6.118371 5.086551 5.392702 1.091791 0.000000 4.744713 3.416843 2.151370 2.646458 4.032098 4.830376 4.608684 3.963136 2.402868 4.711390 5.896028 5.933076 6.755269 6.124762 6.202587 1.090662 1.772726 0.000000 3.557717 2.933142 2.155016 3.183426 4.390374 4.810051 4.227622 3.016677 3.379721 5.258653 5.873567 5.313302 6.256113 5.552508 5.283049 1.094370 1.758964 1.772231 0.000000 1.479825 3.416879 3.830718 5.191909 5.973251 5.688849 4.491999 2.188100 5.819863 7.026618 6.592205 4.759394 5.840018 4.654802 4.386742 3.395377 3.086315 4.401021 2.911391 0.000000 2.486857 4.336101 4.474635 5.850120 6.815378 6.693308 5.548970 3.179616 6.313851 7.847669 7.657042 5.916854 7.007217 5.669926 5.670981 3.621011 3.022933 4.446780 3.211053 1.401599 0.000000 2.537385 3.805488 4.068488 5.269290 6.030704 5.830168 4.784184 2.927644 5.825943 7.016546 6.706409 5.130130 6.143997 5.301337 4.569046 3.672612 3.752865 4.592316 2.849704 1.402495 2.393537 0.000000 3.769587 5.332190 5.204647 6.488279 7.584725 7.638550 6.605602 4.353667 6.769934 8.558341 8.640980 7.099984 8.184115 6.956938 6.794022 4.084954 3.648522 4.691225 3.453418 2.429144 1.385292 2.763194 0.000000 2.666248 4.566596 4.767914 6.145844 7.082120 6.916635 5.743280 3.376301 6.628623 8.120512 7.861686 6.043629 7.119280 5.613943 5.937401 3.960762 3.113904 4.742857 3.830060 2.142936 1.084395 3.376026 2.145936 0.000000 3.829070 4.925442 4.873950 5.978338 6.893932 6.901300 5.988044 4.194748 6.324606 7.806541 7.815615 6.469609 7.466508 6.675984 5.912646 4.150132 4.300117 4.846180 3.136741 2.461421 2.805188 1.399014 2.429087 3.889565 0.000000 4.282592 5.572514 5.371922 6.539217 7.613390 7.723188 6.786034 4.752622 6.768578 8.533618 8.704800 7.328423 8.376688 7.379598 6.888688 4.319116 4.228348 4.876248 3.410043 2.805310 2.401308 2.389310 1.389322 3.386046 1.397541 0.000000 4.629800 6.170832 5.949191 7.203478 8.366569 8.489770 7.479826 5.215696 7.393523 9.318542 9.512554 8.002443 9.089895 7.780930 7.762255 4.702318 4.145183 5.151360 4.193520 3.408218 2.144234 3.846664 1.083471 2.473480 3.407253 2.147430 0.000000 5.366441 6.538430 6.208480 7.285088 8.412976 8.625410 7.762603 5.803402 7.391187 9.278184 9.616021 8.361788 9.397749 8.446579 7.910196 5.061199 5.031461 5.448471 4.129823 3.889456 3.384114 3.372189 2.147663 4.282307 2.140865 1.084147 2.474095 0.000000 1.088520 3.239103 4.071390 5.391815 5.920780 5.360135 4.028409 1.858459 6.190483 6.996992 6.140947 3.949727 4.987262 3.378734 3.904318 4.056931 3.410530 5.068516 4.147274 2.154578 2.609099 3.448078 3.993082 2.325105 4.615927 4.802023 4.660086 5.864611 0.000000 1.088907 3.129313 4.223861 5.427911 5.719922 4.947080 3.572111 1.831584 6.339588 6.781101 5.596561 3.166990 4.179772 2.941534 2.658305 4.537692 4.294527 5.627832 4.356262 2.178384 3.346416 2.843500 4.548649 3.588231 4.211749 4.884473 5.459981 5.955062 1.802658 0.000000 5.089738 5.825723 5.693809 6.576477 7.410674 7.486339 6.741207 5.322804 6.833948 8.211930 8.330214 7.244953 8.146381 7.627382 6.589247 5.095442 5.479234 5.652780 4.012402 3.852839 4.309553 2.553854 3.796701 5.393900 1.504781 2.507672 4.654794 2.683039 5.980552 5.293599 0.000000 5.948463 6.716637 6.446528 7.300882 8.232346 8.417171 7.708431 6.214926 7.433185 8.997735 9.293774 8.275710 9.193344 8.625857 7.652014 5.662111 6.013276 6.078519 4.571947 4.603255 4.779816 3.437680 3.966113 5.842023 2.141842 2.577671 4.627975 2.289087 6.757766 6.238845 1.089642 0.000000 5.292211 5.499217 5.249742 5.945556 6.732059 6.909248 6.337685 5.274422 6.146079 7.449106 7.729340 6.977555 7.809884 7.489813 6.373857 4.794107 5.379867 5.266068 3.733390 4.210173 4.817940 2.882035 4.436532 5.881733 2.154136 3.229319 5.319791 3.438424 6.249097 5.493439 1.092574 1.771573 0.000000 5.319540 6.261369 6.333495 7.222562 7.912870 7.828128 7.027903 5.667718 7.585273 8.723938 8.584108 7.330402 8.184442 7.731308 6.545080 5.908130 6.259867 6.560381 4.858530 4.208674 4.822639 2.876644 4.445415 5.889071 2.154185 3.238924 5.331333 3.452368 6.248631 5.308671 1.092346 1.771530 1.758606 0.000000 3.310274 3.743957 4.317129 5.177921 5.488890 5.036980 4.143213 3.313183 5.899240 6.379817 5.676643 4.255967 5.054747 4.784003 3.434985 4.610620 4.998156 5.526517 3.931241 3.072583 4.381776 2.140611 4.903580 5.215052 3.061801 4.371209 5.987013 5.201926 4.394457 2.985788 3.294479 4.383661 3.141023 3.144964 0.000000 0.4484260 0.2595816 0.2095924 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 505 505 505 505 505 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -631.705568817802 -631.705568818 1 0.7640 6.210107360523e+02 -3.658640074796e+03 1.306315009060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589411881 LenY= 8589156351 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7640 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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 53. 10809 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.15D-14 1.00D-09 XBig12= 3.40D+02 4.33D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.15D-14 1.00D-09 XBig12= 3.75D+01 6.63D-01. 105 vectors produced by pass 2 Test12= 5.15D-14 1.00D-09 XBig12= 6.45D-01 1.15D-01. 105 vectors produced by pass 3 Test12= 5.15D-14 1.00D-09 XBig12= 6.70D-03 9.29D-03. 105 vectors produced by pass 4 Test12= 5.15D-14 1.00D-09 XBig12= 6.35D-05 9.02D-04. 105 vectors produced by pass 5 Test12= 5.15D-14 1.00D-09 XBig12= 5.97D-07 6.13D-05. 105 vectors produced by pass 6 Test12= 5.15D-14 1.00D-09 XBig12= 4.62D-09 4.21D-06. 54 vectors produced by pass 7 Test12= 5.15D-14 1.00D-09 XBig12= 3.36D-11 3.40D-07. 3 vectors produced by pass 8 Test12= 5.15D-14 1.00D-09 XBig12= 2.11D-13 2.61D-08. 3 vectors produced by pass 9 Test12= 5.15D-14 1.00D-09 XBig12= 1.48D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 795 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.801 11.186 292.641 -7.029 -44.865 272.607 239.658 -7.424 300.200 -2.518 -38.018 296.469 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 C C C C C C C H H H H C H H H C H H H C C C C H C C H H H H C H H H I 13 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 13 1 1 1 1 13 1 1 1 127 0.17807 0.33868 0.00348 0.02996 -0.00496 0.02975 0.00118 -0.03037 0.00257 0.00080 0.00233 0.01288 -0.00036 -0.00080 -0.00098 0.01815 -0.00079 -0.00022 -0.00113 -0.01645 0.00987 0.00841 -0.00452 -0.00066 -0.00533 0.00647 0.00031 -0.00077 -0.00457 -0.00578 0.00051 -0.00003 -0.00036 -0.00035 0.00000 200.18921 380.74576 3.91595 33.68554 -5.57371 33.44871 1.32713 -135.76468 11.48442 3.58512 10.43096 14.47944 -1.59944 -3.59377 -4.37816 20.39904 -3.52004 -0.98203 -5.04279 -18.48807 11.09665 9.45601 -5.07916 -2.94465 -5.98711 7.27400 1.39539 -3.42580 -20.44113 -25.85590 0.57294 -0.11235 -1.60889 -1.54839 0.00001 71.43249 135.85955 1.39731 12.01984 -1.98884 11.93533 0.47355 -48.44421 4.09793 1.27926 3.72203 5.16662 -0.57072 -1.28235 -1.56224 7.27888 -1.25604 -0.35041 -1.79939 -6.59700 3.95956 3.37414 -1.81237 -1.05072 -2.13635 2.59554 0.49791 -1.22241 -7.29390 -9.22603 0.20444 -0.04009 -0.57409 -0.55250 0.00000 66.77593 127.00311 1.30622 11.23629 -1.85919 11.15729 0.44268 -45.28622 3.83079 1.19587 3.47939 4.82982 -0.53352 -1.19875 -1.46040 6.80439 -1.17416 -0.32757 -1.68209 -6.16696 3.70144 3.15418 -1.69423 -0.98223 -1.99709 2.42634 0.46545 -1.14272 -6.81843 -8.62460 0.19111 -0.03748 -0.53667 -0.51649 0.00000 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 -0.109807 -0.215793 -0.067035 -0.005228 -0.033468 -0.005314 -0.069360 -0.059038 -0.003208 -0.001850 -0.003881 -0.012373 -0.003376 -0.005091 -0.001309 -0.012960 -0.003817 -0.002594 -0.002933 -0.002093 -0.004073 0.003182 -0.000315 0.000579 0.000296 -0.001156 -0.000468 -0.001429 0.009920 -0.003679 0.000788 0.000556 0.000711 0.001053 0.005071 0.310383 0.593992 0.007196 0.028921 0.020725 0.032612 0.044614 0.151143 -0.000810 0.001027 0.003403 -0.009266 -0.000407 -0.003369 -0.003173 -0.005950 -0.000922 -0.002199 -0.003645 -0.012040 0.000950 0.007554 -0.004198 0.001691 -0.004610 0.009437 -0.000238 -0.001898 0.015253 -0.006091 -0.000780 -0.000466 -0.000810 -0.000660 -0.001849 -0.200576 -0.378199 0.059839 -0.023692 0.012743 -0.027298 0.024746 -0.092105 0.004018 0.000823 0.000478 0.021639 0.003783 0.008460 0.004482 0.018910 0.004740 0.004793 0.006577 0.014132 0.003123 -0.010736 0.004514 -0.002270 0.004313 -0.008281 0.000706 0.003327 -0.025173 0.009770 -0.000009 -0.000090 0.000099 -0.000393 -0.003222 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 0.246155 0.271336 0.024208 0.012046 0.014928 0.011979 0.015889 0.100641 0.001622 0.000665 0.000951 0.002031 0.000347 0.000027 -0.000558 -0.000166 -0.001843 0.000622 0.001810 -0.018206 0.024516 0.033469 -0.010189 -0.002306 -0.009989 0.031071 0.000074 0.002418 -0.018329 0.005357 -0.000253 -0.000128 -0.000253 0.000107 -0.000602 0.056223 0.034241 0.028039 0.001307 0.009301 -0.001895 0.010242 0.019852 0.002603 0.000482 -0.000464 0.008098 0.000306 -0.002266 0.005327 0.003449 0.004630 0.002404 -0.002847 -0.021394 0.023538 0.017379 -0.009857 0.000185 -0.009245 0.018265 -0.001160 -0.002415 -0.007971 0.031099 -0.001297 -0.000872 -0.001304 -0.000890 0.000061 0.117512 0.187298 0.035743 0.016989 -0.000559 0.005934 -0.048083 0.051547 0.004259 -0.000106 -0.005114 0.000781 -0.003409 -0.000162 -0.002853 -0.011323 -0.004432 0.000452 -0.001315 -0.023151 0.021519 0.020638 -0.011019 -0.002127 -0.010312 0.022452 -0.000901 -0.001057 0.013407 -0.000843 -0.000395 -0.000042 0.000156 -0.000129 0.000229 -0.4399 0.0051 0.898 0.7984 -0.4556 0.3937 0.4111 0.8902 0.1963 -0.2274 -0.2225 0.45 -30.521 -29.863 60.385 -10.891 -10.656 21.547 -10.181 -9.961 20.142 1 C 13 0.1238 -0.2132 0.9691 0.9511 -0.2531 -0.1771 0.2831 0.9437 0.1714 -0.415 -0.2944 0.7094 -55.692 -39.504 95.197 -19.872 -14.096 33.969 -18.577 -13.177 31.754 2 C 13 0.9655 -0.2187 -0.1411 0.1233 0.8617 -0.4922 0.2292 0.4578 0.859 -0.0766 -0.0098 0.0864 -10.281 -1.309 11.591 -3.669 -0.467 4.136 -3.429 -0.437 3.866 3 C 13 0.1 -0.2995 0.9488 0.9575 -0.2303 -0.1736 0.2705 0.9259 0.2638 -0.0289 -0.0084 0.0373 -3.88 -1.122 5.003 -1.385 -0.4 1.785 -1.294 -0.374 1.669 4 C 13 0.9548 -0.2406 -0.1745 0.1265 -0.2022 0.9711 0.2689 0.9493 0.1626 -0.0389 0.0141 0.0249 -5.224 1.888 3.336 -1.864 0.674 1.19 -1.742 0.63 1.113 5 C 13 0.1454 -0.1242 0.9815 0.9515 -0.2543 -0.1732 0.2711 0.9591 0.0812 -0.0283 -0.0082 0.0365 -3.802 -1.096 4.898 -1.356 -0.391 1.748 -1.268 -0.366 1.634 6 C 13 0.958 -0.2071 -0.1984 0.2842 0.5915 0.7546 0.039 0.7792 -0.6255 -0.0749 -0.0091 0.084 -10.053 -1.22 11.273 -3.587 -0.435 4.022 -3.353 -0.407 3.76 7 C 13 0.1508 -0.2538 0.9554 0.9184 -0.3217 -0.2304 0.3658 0.9122 0.1846 -0.1027 -0.0993 0.2019 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