Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 24-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 29 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=calcfc freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 334.62052239999986 0 1 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,26,14,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFClC3C3C3C3HC3HC3HHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s9;s26;s26;s26;/rC:.6986,.7887,-5.6787;1.6021,1.1161,-4.5282;1.4596,2.581,-4.8122;1.0351,.0478,-6.4198;-.3226,.5285,-5.3446;2.3702,3.193,-4.8992;.7583,3.0736,-4.1137;.8549,2.196,-6.1057;-.3686,3.0703,-6.8406;-1.3924,2.8956,-5.5888;-.9626,1.7437,-7.5116;.5024,3.34,-8.1541;.175,4.4354,-6.2049;3.2466,.7081,-5.136;1.7907,.3866,-3.1852;2.3112,1.0713,-2.0866;1.4412,-.9585,-3.0669;2.4826,.4107,-.8703;2.5874,2.1315,-2.1803;1.6117,-1.6192,-1.8501;1.0308,-1.4982,-3.9327;2.1325,-.9349,-.7518;2.8934,.9501,-.0045;1.3357,-2.6797,-1.757;2.2677,-1.4556,.2073;-1.67,3.9997,-7.6223;-1.6103,3.7814,-8.9139;-2.8348,3.6187,-7.1596;-1.487,5.2753,-7.383; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/CF3/PhNCF3SF4_Naddition_CF3SF4Cl_anti_P.log nprocshared=51 mem=300GB chk=PhNCF3SF4_Naddition_CF3SF4Cl_anti_P.chk # opt=calcfc freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 1/10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=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 1/10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=15,26=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 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 26 26 26 2 4 5 8 3 14 15 6 7 8 9 10 11 12 13 26 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.499 1.1006 1.1056 1.4789 1.4989 1.8 1.54 1.1006 1.1056 1.4789 1.6737 1.6265 1.6009 1.599 1.601 1.78 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 1.3113 1.31 1.3107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 14 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 4 5 8 5 8 8 3 14 15 14 15 15 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 26 12 26 13 26 26 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 118.6581 112.0933 87.1392 109.1105 114.4521 114.1328 90.6167 104.003 129.7707 104.1466 129.7769 94.3113 118.6691 112.0877 87.1411 109.0897 114.4516 114.1542 92.201 123.1331 123.1551 93.791 91.2822 92.8977 91.3108 90.0006 89.9882 86.2122 89.8585 88.7001 89.85 87.0991 88.7069 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 108.2062 110.0672 109.0189 109.8742 109.6048 110.0378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 8 10 11 8 10 11 9 9 9 9 9 9 26 12 13 26 12 13 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 180.0032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.6887 182.593 180.0178 180.0088 179.8393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 14 14 14 15 15 15 1 1 3 3 14 14 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 26 26 26 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 14 15 3 14 15 3 14 15 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 1 9 1 9 10 11 12 13 10 11 12 13 27 28 29 27 28 29 27 28 29 27 28 29 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 129.176 24.4268 -83.5339 -102.1776 153.0732 45.1125 12.7529 -91.9963 160.043 -12.9375 -145.6772 -133.2536 94.0068 100.0333 -32.7063 -129.1786 102.2012 -12.7526 -24.5668 -153.1871 91.8591 83.5346 -45.0856 -160.0394 -157.8478 22.1469 -22.5233 157.4714 89.914 -90.0912 12.9382 145.6623 133.2674 -94.0086 -100.0303 32.6938 59.2613 -30.8243 -120.7475 149.3364 -59.5009 -149.5865 120.4903 30.5742 -146.393 -26.3169 94.4647 -56.3063 63.7698 -175.4486 33.6179 153.694 -85.5244 123.5331 -116.3907 4.3908 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 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 0.031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 29 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00195 0.00383 0.00459 0.00922 0.01725 0.01790 0.01876 0.02122 0.02175 0.02415 0.02554 0.02739 0.02978 0.03050 0.03454 0.04460 0.04542 0.05219 0.06084 0.06271 0.06501 0.07186 0.07588 0.07994 0.08747 0.09870 0.10130 0.10378 0.10973 0.11409 0.11813 0.12126 0.12343 0.12529 0.12620 0.14908 0.15938 0.17119 0.18182 0.18685 0.19309 0.19558 0.19886 0.20269 0.21141 0.23692 0.25432 0.25952 0.27209 0.29461 0.29946 0.31122 0.31957 0.32473 0.33127 0.33378 0.33714 0.34533 0.34581 0.34743 0.34853 0.34932 0.35008 0.35147 0.35574 0.36355 0.37227 0.37736 0.41018 0.42309 0.43007 0.43486 0.43789 0.44619 0.49190 0.49537 0.51170 0.52807 0.60127 0.64442 -4.15118457e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.91483 2.07247 2.08057 2.77961 2.91498 3.43320 2.83844 2.07254 2.08052 2.77950 3.17785 3.14908 3.07180 3.05436 3.07098 3.64470 2.64226 2.64188 2.63289 2.06539 2.63327 2.06531 2.63601 2.06344 2.63570 2.06341 2.06357 2.47963 2.48198 2.48179 2.05107 1.94108 1.53397 1.92972 2.00126 1.97893 1.51975 1.92998 2.07729 1.93018 2.07544 1.90358 2.05120 1.94058 1.53396 1.92983 2.00125 1.97917 1.61445 2.13166 2.13208 1.62317 1.58106 1.61708 1.58133 1.58010 1.57919 1.46702 1.56104 1.55941 1.56080 1.57592 1.56238 2.09891 2.10079 2.08305 2.10013 2.09474 2.08831 2.10001 2.09510 2.08807 2.09590 2.09031 2.09697 2.09601 2.09025 2.09693 2.09123 2.09597 2.09599 1.93561 1.89826 1.89939 1.91070 1.91134 1.90831 3.09019 3.24025 3.16239 3.14324 3.14216 3.12278 2.31545 0.37963 -1.84388 -1.71912 2.62824 0.40473 0.27604 -1.65979 2.39989 -0.28977 -2.57688 -2.37475 1.62132 1.66931 -0.61781 -2.31547 1.71930 -0.27605 -0.37984 -2.62825 1.65958 1.84220 -0.40621 -2.40156 -2.50464 0.66901 -0.69173 2.48193 1.54274 -1.56679 0.28975 2.57656 2.37488 -1.62149 -1.66881 0.61800 1.02255 -0.55810 -2.11961 2.60230 -1.02154 -2.60219 2.11949 0.55821 -3.13182 -1.02974 1.04777 -1.55048 0.55159 2.62910 0.01050 2.11258 -2.09310 1.57126 -2.60985 -0.53234 -3.11852 0.01961 -0.00867 3.12946 3.11835 -0.02007 0.00853 -3.12989 0.00347 -3.13752 -3.13467 0.00752 -0.00320 3.13774 3.13523 -0.00702 0.00194 -3.13925 -3.14026 0.00174 -0.00207 3.13912 3.14018 -0.00182 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00005 0.00004 0.00004 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00005 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00006 0.00005 0.00004 0.00001 -0.00002 0.00003 -0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00000 -0.00006 -0.00001 0.00004 0.00006 0.00005 0.00005 -0.00002 0.00001 -0.00000 -0.00001 0.00001 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-0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00008 -0.00000 0.00003 0.00006 0.00002 0.00005 0.00009 -0.00002 -0.00006 -0.00002 -0.00005 -0.00003 -0.00007 -0.00001 -0.00003 -0.00002 -0.00004 -0.00006 -0.00006 0.00004 0.00002 0.00002 0.00037 0.00035 0.00038 0.00036 0.00043 0.00041 0.00002 0.00005 0.00001 0.00004 0.00000 0.00003 0.00006 0.00006 0.00005 0.00005 0.00003 0.00003 0.00002 0.00002 0.00021 0.00020 0.00020 0.00020 0.00019 0.00019 0.00022 0.00020 0.00020 0.00022 0.00021 0.00021 -0.00004 -0.00004 -0.00002 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 2.91483 2.07247 2.08058 2.77961 2.91497 3.43321 2.83843 2.07253 2.08052 2.77950 3.17784 3.14909 3.07180 3.05437 3.07098 3.64468 2.64226 2.64189 2.63290 2.06538 2.63327 2.06532 2.63601 2.06344 2.63571 2.06341 2.06356 2.47964 2.48199 2.48179 2.05107 1.94107 1.53397 1.92972 2.00126 1.97895 1.51974 1.92995 2.07724 1.93016 2.07551 1.90361 2.05120 1.94060 1.53395 1.92983 2.00125 1.97917 1.61445 2.13167 2.13210 1.62317 1.58106 1.61708 1.58132 1.58009 1.57918 1.46701 1.56106 1.55940 1.56080 1.57593 1.56239 2.09898 2.10071 2.08306 2.10012 2.09475 2.08831 2.10001 2.09508 2.08809 2.09591 2.09030 2.09697 2.09601 2.09025 2.09693 2.09123 2.09597 2.09599 1.93562 1.89824 1.89941 1.91069 1.91133 1.90831 3.09018 3.24025 3.16238 3.14325 3.14216 3.12280 2.31546 0.37967 -1.84381 -1.71912 2.62827 0.40480 0.27606 -1.65974 2.39998 -0.28979 -2.57694 -2.37477 1.62127 1.66928 -0.61787 -2.31548 1.71927 -0.27607 -0.37988 -2.62831 1.65953 1.84224 -0.40619 -2.40153 -2.50427 0.66936 -0.69135 2.48228 1.54317 -1.56638 0.28978 2.57662 2.37490 -1.62145 -1.66881 0.61803 1.02261 -0.55803 -2.11955 2.60235 -1.02151 -2.60215 2.11951 0.55823 -3.13161 -1.02954 1.04797 -1.55028 0.55178 2.62930 0.01072 2.11278 -2.09289 1.57148 -2.60965 -0.53213 -3.11856 0.01958 -0.00868 3.12945 3.11839 -0.02003 0.00854 -3.12987 0.00348 -3.13752 -3.13467 0.00752 -0.00320 3.13773 3.13523 -0.00703 0.00194 -3.13925 -3.14025 0.00174 -0.00208 3.13911 3.14018 -0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001176 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.638806e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 26 26 26 2 4 5 8 3 14 15 6 7 8 9 10 11 12 13 26 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.5425 1.0967 1.101 1.4709 1.5425 1.8168 1.502 1.0967 1.101 1.4708 1.6816 1.6664 1.6255 1.6163 1.6251 1.9287 1.3982 1.398 1.3933 1.093 1.3935 1.0929 1.3949 1.0919 1.3948 1.0919 1.092 1.3122 1.3134 1.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 14 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 4 5 8 5 8 8 3 14 15 14 15 15 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 26 12 26 13 26 26 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 117.5174 111.2157 87.8901 110.5647 114.664 113.3842 87.075 110.58 119.02 110.5912 118.9139 109.0671 117.5254 111.1873 87.8893 110.5708 114.6634 113.3982 92.5011 122.1351 122.1593 93.0009 90.5882 92.6516 90.6033 90.5329 90.4808 84.0538 89.4413 89.3477 89.4272 90.2937 89.5177 120.2584 120.3663 119.3501 120.3288 120.0196 119.6513 120.3217 120.0401 119.6379 120.0864 119.7658 120.1477 120.0927 119.7623 120.145 119.8184 120.0901 120.0915 110.9021 108.7621 108.8269 109.4749 109.5117 109.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 8 10 11 8 10 9 9 9 9 9 26 12 13 26 12 10 8 8 10 8 -1 -1 -1 -2 -2 177.0547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.6525 181.1915 180.0944 180.0323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 14 14 14 15 15 15 1 1 3 3 14 14 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 26 26 26 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 3 14 15 3 14 15 3 14 15 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 1 9 1 9 10 11 12 13 10 11 12 13 27 28 29 27 28 29 27 28 29 27 28 29 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 132.6656 21.751 -105.6467 -98.4982 150.5872 23.1895 15.8158 -95.0988 137.5035 -16.6025 -147.6446 -136.0632 92.8947 95.6445 -35.3976 -132.6669 98.5086 -15.8165 -21.7632 -150.5878 95.0871 105.5505 -23.2741 -137.5991 -143.5055 38.3316 -39.6333 142.2038 88.3924 -89.7705 16.6016 147.6263 136.0708 -92.9046 -95.6157 35.4089 58.5879 -31.9766 -121.4445 149.101 -58.5299 -149.0944 121.4378 31.9832 -179.4398 -58.9998 60.0329 -88.8361 31.604 150.6366 0.6017 121.0418 -119.9255 90.0265 -149.5334 -30.5008 -178.678 1.1236 -0.4965 179.3051 178.6681 -1.1498 0.4886 -179.3293 0.199 -179.7667 -179.6034 0.431 -0.1833 179.7791 179.6354 -0.4022 0.1109 -179.8659 -179.9236 0.0996 -0.1187 179.8581 179.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.62052239999986 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,26,14,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFClC3C3C3C3HC3HC3HHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s9;s26;s26;s26;/rC:.6986,.7887,-5.6788;1.6021,1.1161,-4.5282;1.4596,2.581,-4.8122;1.0351,.0478,-6.4198;-.3226,.5285,-5.3446;2.3702,3.193,-4.8992;.7583,3.0736,-4.1137;.8549,2.196,-6.1057;-.3686,3.0703,-6.8406;-1.3924,2.8955,-5.5888;-.9626,1.7437,-7.5116;.5024,3.34,-8.1541;.175,4.4354,-6.2049;3.2465,.7081,-5.136;1.7907,.3866,-3.1852;2.3112,1.0713,-2.0866;1.4412,-.9585,-3.0669;2.4826,.4107,-.8703;2.5874,2.1315,-2.1803;1.6117,-1.6192,-1.8501;1.0308,-1.4982,-3.9326;2.1325,-.9349,-.7518;2.8934,.9501,-.0045;1.3357,-2.6797,-1.757;2.2677,-1.4556,.2073;-1.67,3.9997,-7.6223;-1.6103,3.7814,-8.9139;-2.8348,3.6187,-7.1596;-1.487,5.2753,-7.383; 0.000000 1.499032 0.000000 2.131270 1.498949 0.000000 1.100607 2.245196 3.030186 0.000000 1.105593 2.171663 2.769934 1.797339 0.000000 3.030259 2.245239 1.100600 3.739986 3.814352 0.000000 2.770083 2.171501 1.105566 3.814448 3.026666 1.797078 0.000000 1.478888 2.052539 1.478920 2.178517 2.178631 2.178535 2.178894 0.000000 2.773871 3.612383 2.774187 3.359016 2.949722 3.359349 2.950515 1.673730 0.000000 2.969692 3.641148 2.972517 3.833106 2.609020 3.836816 2.613991 2.409733 1.626486 0.000000 2.651574 3.983928 3.722204 2.838786 2.565583 4.475784 4.034265 2.341834 1.600906 2.282195 0.000000 3.560142 4.393369 3.558188 3.758996 4.059361 3.755649 4.057223 2.372493 1.598988 3.219981 2.259871 0.000000 3.721460 3.983148 2.651163 4.476289 4.031351 2.840320 2.562795 2.342447 1.600965 2.281989 3.201048 2.259744 0.000000 2.606320 1.800000 2.608775 2.641019 3.579736 2.645504 3.582131 2.978952 4.642724 5.148725 4.942942 4.854496 4.946674 0.000000 2.751778 1.540000 2.751772 3.338955 3.024762 3.339102 3.024551 3.560805 5.022625 4.712145 5.304721 5.922191 5.303037 2.455274 0.000000 3.947616 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2.24109 2.25459 2.30298 2.34130 2.34558 2.36818 2.38012 2.38223 2.41577 2.41874 2.42071 2.45359 2.47703 2.51249 2.53223 2.59447 2.60048 2.62935 2.67388 2.68578 2.70167 2.72214 2.72782 2.79598 2.79667 2.83556 2.85960 2.94091 2.94291 2.96513 2.96732 2.97823 2.98127 3.05754 3.05937 3.07542 3.08441 3.09310 3.09428 3.10168 3.10226 3.10536 3.11188 3.11476 3.11655 3.12290 3.13432 3.14024 3.15644 3.15817 3.17742 3.18432 3.19757 3.24596 3.25729 3.26496 3.29064 3.30000 3.30747 3.31040 3.32275 3.33895 3.43413 3.51647 3.52229 3.54221 3.66683 3.67181 3.68969 3.70492 3.80033 3.89028 3.95259 3.96668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C H H H H N S F F F F Cl C C C C H C H C H H H C F F F 0.305123 -0.445868 0.305840 0.083689 0.078800 0.083458 0.078544 -0.500565 1.212154 -0.344429 -0.327301 -0.325202 -0.328278 -0.125843 0.115811 -0.045524 -0.045732 -0.025610 0.032223 -0.025525 0.032267 -0.031747 0.041178 0.041189 0.040698 0.536015 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AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,26,14,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFClC3C3C3C3HC3HC3HHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s9;s26;s26;s26;/rC:.9495,.7047,-5.7775;2.0493,.9921,-4.7348;1.7496,2.4901,-4.9481;1.1811,-.0135,-6.5733;-.004,.4482,-5.2905;2.6037,3.1615,-5.0984;1.0856,2.8791,-4.1607;1.0382,2.1166,-6.1801;-.2972,2.9734,-6.7374;-1.1605,2.7103,-5.3366;-.9148,1.6189,-7.3904;.4141,3.3107,-8.149;.3079,4.3504,-6.1221;3.6859,.567,-5.3992;1.9144,.4137,-3.3552;2.3367,1.1445,-2.2405;1.4014,-.8743,-3.1759;2.2377,.5985,-.9625;2.7501,2.1481,-2.3691;1.3025,-1.4206,-1.8978;1.0782,-1.4598,-4.0403;1.7192,-.6848,-.7886;2.5667,1.1788,-.098;.8971,-2.4261,-1.7679;1.6395,-1.1119,.2132;-1.8752,3.9338,-7.2919;-1.7288,4.415,-8.5038;-2.8999,3.1125,-7.2677;-2.0884,4.92,-6.4512; 0.000000 1.542461 0.000000 2.125038 1.542539 0.000000 1.096706 2.268275 3.038562 0.000000 1.100991 2.195559 2.713241 1.806440 0.000000 3.038636 2.268464 1.096738 3.778890 3.768133 0.000000 2.713076 2.195250 1.100964 3.767933 2.893633 1.806511 0.000000 1.470907 2.091816 1.470848 2.170865 2.158994 2.170831 2.159089 0.000000 2.760968 3.666319 2.761238 3.336782 2.925115 3.337160 2.925847 1.681646 0.000000 2.944353 3.690118 2.944125 3.798928 2.541009 3.798587 2.540920 2.428644 1.666423 0.000000 2.629212 4.028674 3.717823 2.779387 2.570920 4.473448 4.002550 2.350829 1.625528 2.338737 0.000000 3.563997 4.439172 3.564070 3.757864 4.066935 3.757979 4.067423 2.385759 1.616299 3.278730 2.281123 0.000000 3.717761 4.029270 2.630051 4.473258 4.002012 2.780597 2.572260 2.350832 1.625093 2.337380 3.250301 2.280533 0.000000 2.765851 1.816769 2.766097 2.826655 3.693433 2.827208 3.693389 3.165700 4.842200 5.299571 5.122262 5.078776 5.123227 0.000000 2.623577 1.502036 2.622214 3.328148 2.725202 3.326308 2.722848 3.412884 4.783573 4.319145 5.073382 5.798620 5.072859 2.709180 0.000000 3.824699 2.515496 3.080055 4.631428 3.907223 3.508205 2.874266 4.260514 5.523130 4.926256 6.108899 6.580253 5.427773 3.482989 1.398225 0.000000 3.076667 2.516680 3.818609 3.511685 2.862831 4.629241 3.893364 4.254795 5.511361 4.907306 5.416909 6.574296 6.097048 3.498502 1.398024 2.413654 0.000000 4.985461 3.797497 4.438661 5.742142 4.876382 4.879459 4.093544 5.564807 6.739111 5.927877 7.231644 7.894787 6.665005 4.667174 2.421499 1.393267 2.787070 0.000000 4.116108 2.724703 2.787319 4.980918 4.359905 2.915066 2.552352 4.177933 5.389709 4.941077 6.238893 6.341571 4.989888 3.543551 2.163028 1.092956 3.406606 2.154633 0.000000 4.437743 3.798378 4.979778 4.884167 4.087746 5.738731 4.863691 5.560593 6.729663 5.912332 6.657579 7.890012 7.220692 4.678804 2.421413 2.786920 1.393467 2.413713 3.879843 0.000000 2.778337 2.727092 4.108120 2.918572 2.524762 4.980264 4.340600 4.167850 5.368354 4.907305 4.967196 6.330848 6.219759 3.571350 2.163035 3.406741 1.092918 3.879956 4.313341 2.154637 0.000000 5.235647 4.300411 5.232823 5.848320 4.951762 5.843873 4.947116 6.113920 7.268885 6.364211 7.471824 8.476014 7.469333 5.166445 2.798600 2.415690 2.415797 1.394918 3.403797 1.394754 3.403726 0.000000 5.924206 4.669307 5.090231 6.728349 5.839833 5.379265 4.646496 6.340936 7.450094 6.609050 8.092731 8.602148 7.172890 5.452416 3.408793 2.155007 3.878989 1.091926 2.476079 3.405017 4.971878 2.160565 0.000000 5.087346 4.670563 5.916893 5.384481 4.634848 6.725042 5.822922 6.334321 7.434835 6.584163 7.159378 8.594315 8.076314 5.470136 3.408663 3.878825 2.155137 3.405012 4.971750 1.091912 2.475970 2.160378 4.309475 0.000000 6.297987 5.392396 6.294937 6.890085 5.951949 6.885170 5.946984 7.187474 8.291696 7.297226 8.473271 9.538773 8.470330 6.205265 3.890586 3.405621 3.405745 2.160006 4.304601 2.159874 4.304500 1.091992 2.490800 2.490609 0.000000 4.549686 5.531140 4.551515 5.043674 4.433540 5.046564 4.436551 3.609152 1.928694 2.414729 2.508151 2.522745 2.511578 6.770796 6.499939 7.144009 7.127108 8.252320 6.986781 8.237905 6.955982 8.748902 8.892211 8.868332 9.702507 0.000000 5.326546 6.339910 5.333521 5.639639 5.388445 5.651307 5.398318 4.282260 2.692109 3.641448 3.117714 2.436658 3.134429 7.332394 7.469293 8.151867 8.133959 9.336434 7.926693 9.321017 7.893925 9.870148 9.978983 9.953226 10.857157 1.312164 0.000000 4.778716 5.950245 5.233067 5.187325 4.403845 5.915818 5.058853 4.205103 2.659782 2.629903 2.487276 3.434941 3.624198 7.303663 6.765202 7.521145 7.151132 8.512922 7.539736 8.188059 6.866333 8.816665 9.220965 8.679849 9.716763 1.313409 2.143821 0.000000 5.239421 5.957707 4.784685 5.919791 5.068393 5.190131 4.414255 4.208060 2.660725 2.643094 3.627192 3.425703 2.484975 7.307371 6.775948 7.180914 7.515339 8.216775 6.910639 8.510809 7.519355 8.830376 8.719417 9.209243 9.731136 1.313306 2.144222 2.142938 0.000000 0.6200249 0.1542545 0.1423951 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3170148110. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 2.36D-14 1.11D-09 XBig12= 1.18D-01 9.93D-02. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.36D-14 1.11D-09 XBig12= 7.71D-03 2.00D-02. 84 vectors produced by pass 2 Test12= 2.36D-14 1.11D-09 XBig12= 1.97D-04 2.81D-03. 84 vectors produced by pass 3 Test12= 2.36D-14 1.11D-09 XBig12= 3.77D-06 3.80D-04. 84 vectors produced by pass 4 Test12= 2.36D-14 1.11D-09 XBig12= 5.05D-08 3.23D-05. 84 vectors produced by pass 5 Test12= 2.36D-14 1.11D-09 XBig12= 3.41D-10 2.36D-06. 81 vectors produced by pass 6 Test12= 2.36D-14 1.11D-09 XBig12= 1.81D-12 1.93D-07. 39 vectors produced by pass 7 Test12= 2.36D-14 1.11D-09 XBig12= 9.72D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 624 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 1 1 1 1 7 16 9 9 9 9 17 6 6 6 6 1 6 1 6 1 1 1 6 9 9 9 -0.031907116 -0.001005200 -0.005089076 0.056256138 -0.034122671 0.020726314 -0.021502433 0.023030402 0.006368668 0.000584556 0.001637127 0.003920607 0.000039786 0.002975414 -0.001005612 -0.001671918 -0.003692663 0.001305537 -0.001386193 -0.000588852 -0.002751268 0.002438971 -0.002962594 0.002800204 0.029811331 -0.016558920 0.022590091 0.002202766 -0.006936660 0.023070685 -0.003811789 -0.015556548 -0.005217108 0.020363437 -0.000256304 -0.006132491 0.021661469 0.000501084 0.016597287 0.039291198 -0.005006886 -0.023726852 -0.037659839 0.017844482 -0.003611407 -0.000207084 0.006034580 0.002104360 -0.004495169 -0.003924902 -0.002333587 0.002598641 0.001484873 0.002047049 -0.001528439 -0.004322641 0.000711280 0.000328460 -0.003794617 -0.000870791 0.001300412 0.002109591 0.003833050 0.001000835 -0.002637850 0.005410345 -0.001986672 -0.002160567 -0.004414387 0.001159928 0.005146858 -0.000887787 -0.000829172 0.002470878 -0.004458555 -0.027269241 0.019544463 -0.020483561 -0.014830510 0.003624029 -0.011483581 -0.013956705 0.004491064 -0.009637903 -0.015995645 0.012633033 -0.009381512 0.056256138 0.014195520 7 -1996.91310333 PT23535.900S 2024-11-24T11:13:53.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 15 16 17 18 20 22 26 27 28 29 C C C N S F F F F Cl C C C C C C C F F F 0.467612 -0.445868 0.467843 -0.500565 1.212154 -0.344429 -0.327301 -0.325202 -0.328278 -0.125843 0.115811 -0.013301 -0.013465 0.015569 0.015664 0.008951 0.536015 -0.143709 -0.137198 -0.134459 -0.00000 -24.85446 -24.85439 -24.84440 -24.83755 -14.49632 -10.59082 -10.39042 -10.36187 -10.36183 -10.32801 -10.31733 -10.31727 -10.31454 -10.31441 -10.31367 -9.58054 -8.37212 -7.33444 -7.32457 -7.32449 -6.32938 -6.32861 -6.32127 -1.45819 -1.40102 -1.35872 -1.35815 -1.33093 -1.31524 -1.28018 -1.10085 -0.98582 -0.95581 -0.92425 -0.87085 -0.85283 -0.85133 -0.81484 -0.79670 -0.74764 -0.73291 -0.73183 -0.71251 -0.70641 -0.70587 -0.69550 -0.65570 -0.64747 -0.61968 -0.61412 -0.60404 -0.60251 -0.59989 -0.59056 -0.57916 -0.57655 -0.56613 -0.55622 -0.54687 -0.54055 -0.53704 -0.53664 -0.53189 -0.52974 -0.52873 -0.52231 -0.51487 -0.51034 -0.49737 -0.49600 -0.49170 -0.46570 -0.46257 -0.45236 -0.44397 -0.43398 -0.39173 -0.38434 -0.36431 -0.34540 -0.33728 0.02430 0.03155 0.04699 0.10550 0.13053 0.13120 0.14395 0.16445 0.16654 0.16870 0.19266 0.19540 0.20840 0.21212 0.22372 0.22691 0.23676 0.24186 0.24333 0.25578 0.25833 0.28273 0.29998 0.31806 0.32349 0.36145 0.36845 0.37754 0.39236 0.42213 0.42732 0.47284 0.48362 0.48479 0.49532 0.50276 0.51362 0.52873 0.53589 0.53958 0.55443 0.55553 0.56916 0.57221 0.57646 0.57952 0.58335 0.61383 0.62070 0.62349 0.63224 0.65867 0.66315 0.66740 0.68850 0.69658 0.70200 0.70468 0.70941 0.71031 0.73131 0.73530 0.74188 0.74590 0.75379 0.75827 0.75898 0.77957 0.79122 0.79642 0.81849 0.82600 0.82677 0.84950 0.85841 0.87371 0.87855 0.89100 0.90220 0.92424 0.92603 0.93506 0.94956 0.96495 0.97307 0.98281 1.02618 1.03205 1.05317 1.07531 1.08774 1.09221 1.13094 1.13567 1.17075 1.17129 1.17541 1.18999 1.19401 1.20406 1.22141 1.23607 1.25019 1.25211 1.27575 1.28844 1.31450 1.31928 1.32909 1.33533 1.34722 1.35028 1.36978 1.37163 1.38421 1.38914 1.39306 1.42342 1.44449 1.44550 1.48585 1.49481 1.50789 1.53199 1.54095 1.56614 1.57001 1.57661 1.60087 1.62312 1.63819 1.65889 1.66240 1.68264 1.72768 1.73577 1.74145 1.75947 1.77766 1.79356 1.81117 1.81192 1.82175 1.82801 1.83978 1.84493 1.85486 1.85725 1.87669 1.89293 1.90059 1.90713 1.94555 1.95160 1.95221 1.98433 1.99855 2.01075 2.01982 2.02371 2.03380 2.05415 2.05500 2.06356 2.07585 2.08757 2.11359 2.14587 2.15947 2.16693 2.17985 2.22077 2.22262 2.24039 2.24552 2.27515 2.30921 2.34773 2.36949 2.37375 2.40137 2.40417 2.42093 2.43631 2.44101 2.47397 2.51662 2.52104 2.57877 2.61965 2.65163 2.67364 2.68004 2.70356 2.72246 2.72696 2.80915 2.80969 2.86629 2.87831 2.91547 2.94704 2.95209 2.95404 2.96458 2.99601 3.05368 3.06590 3.07072 3.08282 3.08336 3.09290 3.09499 3.09551 3.09970 3.10289 3.11514 3.11705 3.12083 3.12100 3.14127 3.16062 3.16646 3.17702 3.17896 3.20494 3.22718 3.23914 3.25236 3.26733 3.27201 3.28225 3.29632 3.31108 3.32564 3.43173 3.48144 3.50752 3.51110 3.63438 3.64201 3.66169 3.71131 3.78604 3.83132 3.94006 3.94800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C H H H H N S F F F F Cl C C C C H C H C H H H C F F F 0.294120 -0.394444 0.293821 0.075288 0.074146 0.075203 0.074354 -0.496543 1.212962 -0.357344 -0.335617 -0.331135 -0.335375 -0.114609 0.059967 -0.027963 -0.028821 -0.026071 0.033575 -0.026107 0.033734 -0.017765 0.039203 0.039141 0.040073 0.556372 -0.131656 -0.139405 -0.139101 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 129.169 11.118 162.583 8.567 -4.377 166.272 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2401 -1.3633 3.1873 3.4749 -132.4020 -124.0927 -151.9283 3.5135 7.2847 11.7825 3.7390 12.0482 -15.7873 3.5135 7.2847 11.7825 -299.3968 -682.2975 2163.7428 -79.8228 -208.1143 682.9799 -139.6073 -320.6166 662.6429 2.0962 -2947.1944 -4850.0663 -25570.5669 338.9924 654.6725 332.1850 4626.2606 887.3544 5317.9703 -1225.1260 -4593.4911 -4937.3844 1468.6502 180.8130 0.5871 0 -1996.9131033 4.14E-9 3.777E-6 2.7798801,8.9575695,-11.7374496,2.6121915,5.4159772,8.7599807 C01 [X(C10H9Cl1F7N1S1)] -0.09448 -0.5363547 1.2539628 0.000001633 0.000000480 0.000000005 -0.000005945 0.000001433 0.000011929 0.000002840 -0.000001660 -0.000002021 -0.000000574 0.000002561 -0.000000868 -0.000000685 -0.000002278 0.000000179 -0.000000626 -0.000000676 -0.000000665 0.000001097 0.000001081 -0.000000215 -0.000002576 0.000002367 -0.000000348 -0.000006425 0.000000757 -0.000009322 -0.000004673 -0.000002313 0.000004275 0.000001535 -0.000003908 0.000006514 0.000002893 0.000003708 -0.000004246 0.000001057 0.000004267 0.000004930 0.000002436 0.000000661 -0.000012131 -0.000000763 -0.000001871 0.000002212 0.000000070 -0.000000471 0.000003427 0.000000940 -0.000000455 -0.000004756 0.000000773 -0.000000450 -0.000003095 0.000001491 -0.000002963 0.000000574 0.000000725 -0.000002517 0.000000001 -0.000000093 0.000000451 -0.000003669 0.000000424 -0.000004791 -0.000001496 0.000001650 -0.000003443 -0.000001649 0.000000913 -0.000001094 -0.000002507 0.000001703 -0.000002885 -0.000002691 0.000010834 0.000000637 0.000010926 -0.000004153 0.000008490 -0.000000344 -0.000002865 0.000000508 0.000004266 -0.000003633 0.000004373 0.000000785 334.62052239999986 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,26,14,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFClC3C3C3C3HC3HC3HHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s9;s26;s26;s26;/rC:.9495,.7047,-5.7775;2.0493,.9921,-4.7348;1.7496,2.4901,-4.9481;1.1811,-.0135,-6.5733;-.004,.4482,-5.2905;2.6036,3.1615,-5.0984;1.0856,2.8791,-4.1607;1.0382,2.1166,-6.1801;-.2972,2.9734,-6.7374;-1.1605,2.7103,-5.3366;-.9148,1.6189,-7.3904;.4141,3.3107,-8.149;.3079,4.3504,-6.1221;3.6859,.567,-5.3992;1.9144,.4137,-3.3552;2.3367,1.1445,-2.2405;1.4014,-.8743,-3.1759;2.2377,.5985,-.9625;2.7501,2.1481,-2.3691;1.3025,-1.4206,-1.8978;1.0782,-1.4598,-4.0403;1.7192,-.6848,-.7886;2.5667,1.1788,-.098;.8971,-2.4261,-1.7679;1.6395,-1.1119,.2132;-1.8752,3.9338,-7.2918;-1.7288,4.415,-8.5038;-2.8999,3.1125,-7.2677;-2.0884,4.92,-6.4512; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.62052239999986 AuxInfo=1/0/N:22,18,20,16,17,1,3,15,2,26,14,27,28,29,10,11,12,13,8,9/E:(2,3)(4,5)(6,7)(12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:29nCCCHHHHNSFFFFClC3C3C3C3HC3HC3HHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s8;s9;s9;s9;s9;s2;s2;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s9;s26;s26;s26;/rC:.9495,.7047,-5.7775;2.0493,.9921,-4.7348;1.7496,2.4901,-4.9481;1.1811,-.0135,-6.5733;-.004,.4482,-5.2905;2.6037,3.1615,-5.0984;1.0856,2.8791,-4.1607;1.0382,2.1166,-6.1801;-.2972,2.9734,-6.7374;-1.1605,2.7103,-5.3366;-.9148,1.6189,-7.3904;.4141,3.3107,-8.149;.3079,4.3504,-6.1221;3.6859,.567,-5.3992;1.9144,.4137,-3.3552;2.3367,1.1445,-2.2405;1.4014,-.8743,-3.1759;2.2377,.5985,-.9625;2.7501,2.1481,-2.3691;1.3025,-1.4206,-1.8978;1.0782,-1.4598,-4.0403;1.7192,-.6848,-.7886;2.5667,1.1788,-.098;.8971,-2.4261,-1.7679;1.6395,-1.1119,.2132;-1.8752,3.9338,-7.2919;-1.7288,4.415,-8.5038;-2.8999,3.1125,-7.2677;-2.0884,4.92,-6.4512; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 26 26 26 2 4 5 8 3 14 15 6 7 8 9 10 11 12 13 26 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.5425 1.0967 1.101 1.4709 1.5425 1.8168 1.502 1.0967 1.101 1.4708 1.6816 1.6664 1.6255 1.6163 1.6251 1.9287 1.3982 1.398 1.3933 1.093 1.3935 1.0929 1.3949 1.0919 1.3948 1.0919 1.092 1.3122 1.3134 1.3133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 14 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 4 5 8 5 8 8 3 14 15 14 15 15 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 26 12 26 13 26 26 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 117.5174 111.2157 87.8901 110.5647 114.664 113.3842 87.075 110.58 119.02 110.5912 118.9139 109.0671 117.5254 111.1873 87.8893 110.5708 114.6634 113.3982 92.5011 122.1351 122.1593 93.0009 90.5882 92.6516 90.6033 90.5329 90.4808 84.0538 89.4413 89.3477 89.4272 90.2937 89.5177 120.2584 120.3663 119.3501 120.3288 120.0196 119.6513 120.3217 120.0401 119.6379 120.0864 119.7658 120.1477 120.0927 119.7623 120.145 119.8184 120.0901 120.0915 110.9021 108.7621 108.8269 109.4749 109.5117 109.3379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 8 10 11 8 10 11 9 9 9 9 9 9 26 12 13 26 12 13 10 8 8 10 8 8 -1 -1 -1 -2 -2 -2 177.0547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.6525 181.1915 180.0944 180.0323 178.9224 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 14 14 14 15 15 15 1 1 3 3 14 14 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 26 26 26 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 14 15 3 14 15 3 14 15 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 1 9 1 9 10 11 12 13 10 11 12 13 27 28 29 27 28 29 27 28 29 27 28 29 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 132.6656 21.751 -105.6467 -98.4982 150.5872 23.1895 15.8158 -95.0988 137.5035 -16.6025 -147.6446 -136.0632 92.8947 95.6445 -35.3976 -132.6669 98.5086 -15.8165 -21.7632 -150.5878 95.0871 105.5505 -23.2741 -137.5991 -143.5055 38.3316 -39.6333 142.2038 88.3924 -89.7705 16.6016 147.6263 136.0708 -92.9046 -95.6157 35.4089 58.5879 -31.9766 -121.4445 149.101 -58.5299 -149.0944 121.4378 31.9832 -179.4398 -58.9998 60.0329 -88.8361 31.604 150.6366 0.6017 121.0418 -119.9255 90.0265 -149.5334 -30.5008 -178.678 1.1236 -0.4965 179.3051 178.6681 -1.1498 0.4886 -179.3293 0.199 -179.7667 -179.6034 0.431 -0.1833 179.7791 179.6354 -0.4022 0.1109 -179.8659 -179.9236 0.0996 -0.1187 179.8581 179.919 -0.1042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00035 0.00165 0.00349 0.00481 0.00997 0.01662 0.01799 0.01878 0.02072 0.02161 0.02443 0.02611 0.02780 0.02988 0.03044 0.03341 0.04486 0.04557 0.04954 0.05624 0.06084 0.06122 0.06461 0.06963 0.07507 0.07954 0.09431 0.09597 0.09674 0.10069 0.10985 0.11522 0.11918 0.12244 0.12646 0.12948 0.13609 0.14332 0.15221 0.16951 0.17996 0.18444 0.19089 0.19518 0.19973 0.20217 0.20371 0.22454 0.22641 0.24426 0.25311 0.27505 0.27972 0.29443 0.29608 0.30362 0.31186 0.31623 0.31753 0.33871 0.34313 0.34352 0.35313 0.35392 0.36185 0.36417 0.36499 0.36520 0.36704 0.37986 0.39750 0.40182 0.42000 0.42422 0.43199 0.43599 0.46875 0.49245 0.49374 0.52832 0.61763 Angle between quadratic step and forces= 77.07 degrees. 1 2 0.00038622 0.00000008 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.91483 2.07247 2.08057 2.77961 2.91498 3.43320 2.83844 2.07254 2.08052 2.77950 3.17785 3.14908 3.07180 3.05436 3.07098 3.64470 2.64226 2.64188 2.63289 2.06539 2.63327 2.06531 2.63601 2.06344 2.63570 2.06341 2.06357 2.47963 2.48198 2.48179 2.05107 1.94108 1.53397 1.92972 2.00126 1.97893 1.51975 1.92998 2.07729 1.93018 2.07544 1.90358 2.05120 1.94058 1.53396 1.92983 2.00125 1.97917 1.61445 2.13166 2.13208 1.62317 1.58106 1.61708 1.58133 1.58010 1.57919 1.46702 1.56104 1.55941 1.56080 1.57592 1.56238 2.09891 2.10079 2.08305 2.10013 2.09474 2.08831 2.10001 2.09510 2.08807 2.09590 2.09031 2.09697 2.09601 2.09025 2.09693 2.09123 2.09597 2.09599 1.93561 1.89826 1.89939 1.91070 1.91134 1.90831 3.09019 3.24025 3.16239 3.14324 3.14216 3.12278 2.31545 0.37963 -1.84388 -1.71912 2.62824 0.40473 0.27604 -1.65979 2.39989 -0.28977 -2.57688 -2.37475 1.62132 1.66931 -0.61781 -2.31547 1.71930 -0.27605 -0.37984 -2.62825 1.65958 1.84220 -0.40621 -2.40156 -2.50464 0.66901 -0.69173 2.48193 1.54274 -1.56679 0.28975 2.57656 2.37488 -1.62149 -1.66881 0.61800 1.02255 -0.55810 -2.11961 2.60230 -1.02154 -2.60219 2.11949 0.55821 -3.13182 -1.02974 1.04777 -1.55048 0.55159 2.62910 0.01050 2.11258 -2.09310 1.57126 -2.60985 -0.53234 -3.11852 0.01961 -0.00867 3.12946 3.11835 -0.02007 0.00853 -3.12989 0.00347 -3.13752 -3.13467 0.00752 -0.00320 3.13774 3.13523 -0.00702 0.00194 -3.13925 -3.14026 0.00174 -0.00207 3.13912 3.14018 -0.00182 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00005 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00007 -0.00007 -0.00005 0.00010 0.00006 -0.00002 0.00005 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00006 0.00001 0.00000 -0.00003 0.00010 -0.00010 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00002 -0.00004 0.00002 0.00007 -0.00006 0.00000 0.00005 -0.00002 0.00004 0.00009 0.00002 -0.00004 0.00004 -0.00002 0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00006 0.00009 0.00007 0.00007 0.00058 0.00053 0.00061 0.00057 0.00068 0.00064 -0.00002 0.00003 -0.00005 0.00000 -0.00007 -0.00002 0.00003 0.00007 0.00006 0.00005 -0.00003 0.00000 -0.00001 -0.00002 -0.00010 -0.00009 -0.00009 -0.00014 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00006 -0.00005 -0.00002 -0.00001 0.00006 0.00006 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00007 -0.00007 -0.00005 0.00010 0.00006 -0.00002 0.00005 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00006 0.00001 0.00000 -0.00003 0.00010 -0.00010 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00002 -0.00004 0.00002 0.00007 -0.00006 0.00000 0.00005 -0.00002 0.00004 0.00009 0.00002 -0.00004 0.00004 -0.00002 0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00006 0.00009 0.00007 0.00007 0.00058 0.00053 0.00061 0.00057 0.00068 0.00064 -0.00002 0.00003 -0.00005 0.00000 -0.00007 -0.00002 0.00003 0.00007 0.00006 0.00005 -0.00003 0.00000 -0.00001 -0.00002 -0.00010 -0.00009 -0.00009 -0.00014 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00006 -0.00005 -0.00002 -0.00001 0.00006 0.00006 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 2.91483 2.07247 2.08058 2.77961 2.91497 3.43325 2.83843 2.07253 2.08052 2.77950 3.17783 3.14911 3.07179 3.05438 3.07100 3.64468 2.64226 2.64189 2.63290 2.06538 2.63326 2.06532 2.63601 2.06344 2.63571 2.06341 2.06356 2.47964 2.48199 2.48179 2.05105 1.94108 1.53397 1.92971 2.00125 1.97896 1.51975 1.92991 2.07722 1.93013 2.07554 1.90364 2.05118 1.94063 1.53396 1.92982 2.00124 1.97917 1.61446 2.13168 2.13211 1.62317 1.58105 1.61709 1.58131 1.58006 1.57920 1.46700 1.56106 1.55947 1.56081 1.57593 1.56234 2.09900 2.10069 2.08306 2.10012 2.09476 2.08830 2.10001 2.09507 2.08810 2.09591 2.09030 2.09697 2.09601 2.09025 2.09693 2.09123 2.09597 2.09599 1.93563 1.89824 1.89941 1.91070 1.91131 1.90830 3.09017 3.24026 3.16236 3.14319 3.14214 3.12281 2.31541 0.37965 -1.84382 -1.71918 2.62825 0.40478 0.27602 -1.65975 2.39997 -0.28975 -2.57692 -2.37471 1.62130 1.66934 -0.61784 -2.31543 1.71932 -0.27603 -0.37988 -2.62831 1.65953 1.84229 -0.40614 -2.40149 -2.50407 0.66955 -0.69112 2.48249 1.54342 -1.56615 0.28973 2.57660 2.37483 -1.62149 -1.66888 0.61799 1.02259 -0.55803 -2.11955 2.60235 -1.02157 -2.60219 2.11948 0.55819 -3.13191 -1.02983 1.04768 -1.55062 0.55146 2.62897 0.01038 2.11246 -2.09322 1.57115 -2.60996 -0.53245 -3.11858 0.01956 -0.00868 3.12945 3.11841 -0.02001 0.00854 -3.12987 0.00348 -3.13752 -3.13467 0.00752 -0.00320 3.13773 3.13522 -0.00703 0.00194 -3.13925 -3.14025 0.00175 -0.00208 3.13911 3.14018 -0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001781 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.115712e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 15 15 16 16 17 17 18 18 20 20 22 26 26 26 2 4 5 8 3 14 15 6 7 8 9 10 11 12 13 26 16 17 18 19 20 21 22 23 22 24 25 27 28 29 1.5425 1.0967 1.101 1.4709 1.5425 1.8168 1.502 1.0967 1.101 1.4708 1.6816 1.6664 1.6255 1.6163 1.6251 1.9287 1.3982 1.398 1.3933 1.093 1.3935 1.0929 1.3949 1.0919 1.3948 1.0919 1.092 1.3122 1.3134 1.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 14 2 2 2 6 6 7 1 1 3 8 8 8 8 10 10 10 11 11 12 12 13 2 2 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 9 9 9 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 4 5 8 5 8 8 3 14 15 14 15 15 6 7 8 7 8 8 3 9 9 10 11 12 13 11 13 26 12 26 13 26 26 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 117.5174 111.2157 87.8901 110.5647 114.664 113.3842 87.075 110.58 119.02 110.5912 118.9139 109.0671 117.5254 111.1873 87.8893 110.5708 114.6634 113.3982 92.5011 122.1351 122.1593 93.0009 90.5882 92.6516 90.6033 90.5329 90.4808 84.0538 89.4413 89.3477 89.4272 90.2937 89.5177 120.2584 120.3663 119.3501 120.3288 120.0196 119.6513 120.3217 120.0401 119.6379 120.0864 119.7658 120.1477 120.0927 119.7623 120.145 119.8184 120.0901 120.0915 110.9021 108.7621 108.8269 109.4749 109.5117 109.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 8 10 11 8 10 9 9 9 9 9 26 12 13 26 12 10 8 8 10 8 -1 -1 -1 -2 -2 177.0547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.6525 181.1915 180.0944 180.0323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 14 14 14 15 15 15 1 1 3 3 14 14 2 2 6 6 7 7 1 1 1 1 3 3 3 3 10 10 10 11 11 11 12 12 12 13 13 13 2 2 17 17 2 2 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 26 26 26 26 26 26 26 26 26 26 26 26 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 3 14 15 3 14 15 3 14 15 3 9 3 9 3 9 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 1 9 1 9 1 9 10 11 12 13 10 11 12 13 27 28 29 27 28 29 27 28 29 27 28 29 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 132.6656 21.751 -105.6467 -98.4982 150.5872 23.1895 15.8158 -95.0988 137.5035 -16.6025 -147.6446 -136.0632 92.8947 95.6445 -35.3976 -132.6669 98.5086 -15.8165 -21.7632 -150.5878 95.0871 105.5505 -23.2741 -137.5991 -143.5055 38.3316 -39.6333 142.2038 88.3924 -89.7705 16.6016 147.6263 136.0708 -92.9046 -95.6157 35.4089 58.5879 -31.9766 -121.4445 149.101 -58.5299 -149.0944 121.4378 31.9832 -179.4398 -58.9998 60.0329 -88.8361 31.604 150.6366 0.6017 121.0418 -119.9255 90.0265 -149.5334 -30.5008 -178.678 1.1236 -0.4965 179.3051 178.6681 -1.1498 0.4886 -179.3293 0.199 -179.7667 -179.6034 0.431 -0.1833 179.7791 179.6354 -0.4022 0.1109 -179.8659 -179.9236 0.0996 -0.1187 179.8581 179.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 29 29 29 1.00e+00 60 F 0.000000 1.542461 0.000000 2.125038 1.542539 0.000000 1.096706 2.268275 3.038562 0.000000 1.100991 2.195559 2.713241 1.806440 0.000000 3.038636 2.268464 1.096738 3.778890 3.768133 0.000000 2.713076 2.195250 1.100964 3.767933 2.893633 1.806511 0.000000 1.470907 2.091816 1.470848 2.170865 2.158994 2.170831 2.159089 0.000000 2.760968 3.666319 2.761238 3.336782 2.925115 3.337160 2.925847 1.681646 0.000000 2.944353 3.690118 2.944125 3.798928 2.541009 3.798587 2.540920 2.428644 1.666423 0.000000 2.629212 4.028674 3.717823 2.779387 2.570920 4.473448 4.002550 2.350829 1.625528 2.338737 0.000000 3.563997 4.439172 3.564070 3.757864 4.066935 3.757979 4.067423 2.385759 1.616299 3.278730 2.281123 0.000000 3.717761 4.029270 2.630051 4.473258 4.002012 2.780597 2.572260 2.350832 1.625093 2.337380 3.250301 2.280533 0.000000 2.765851 1.816769 2.766097 2.826655 3.693433 2.827208 3.693389 3.165700 4.842200 5.299571 5.122262 5.078776 5.123227 0.000000 2.623577 1.502036 2.622214 3.328148 2.725202 3.326308 2.722848 3.412884 4.783573 4.319145 5.073382 5.798620 5.072859 2.709180 0.000000 3.824699 2.515496 3.080055 4.631428 3.907223 3.508205 2.874266 4.260514 5.523130 4.926256 6.108899 6.580253 5.427773 3.482989 1.398225 0.000000 3.076667 2.516680 3.818609 3.511685 2.862831 4.629241 3.893364 4.254795 5.511361 4.907306 5.416909 6.574296 6.097048 3.498502 1.398024 2.413654 0.000000 4.985461 3.797497 4.438661 5.742142 4.876382 4.879459 4.093544 5.564807 6.739111 5.927877 7.231644 7.894787 6.665005 4.667174 2.421499 1.393267 2.787070 0.000000 4.116108 2.724703 2.787319 4.980918 4.359905 2.915066 2.552352 4.177933 5.389709 4.941077 6.238893 6.341571 4.989888 3.543551 2.163028 1.092956 3.406606 2.154633 0.000000 4.437743 3.798378 4.979778 4.884167 4.087746 5.738731 4.863691 5.560593 6.729663 5.912332 6.657579 7.890012 7.220692 4.678804 2.421413 2.786920 1.393467 2.413713 3.879843 0.000000 2.778337 2.727092 4.108120 2.918572 2.524762 4.980264 4.340600 4.167850 5.368354 4.907305 4.967196 6.330848 6.219759 3.571350 2.163035 3.406741 1.092918 3.879956 4.313341 2.154637 0.000000 5.235647 4.300411 5.232823 5.848320 4.951762 5.843873 4.947116 6.113920 7.268885 6.364211 7.471824 8.476014 7.469333 5.166445 2.798600 2.415690 2.415797 1.394918 3.403797 1.394754 3.403726 0.000000 5.924206 4.669307 5.090231 6.728349 5.839833 5.379265 4.646496 6.340936 7.450094 6.609050 8.092731 8.602148 7.172890 5.452416 3.408793 2.155007 3.878989 1.091926 2.476079 3.405017 4.971878 2.160565 0.000000 5.087346 4.670563 5.916893 5.384481 4.634848 6.725042 5.822922 6.334321 7.434835 6.584163 7.159378 8.594315 8.076314 5.470136 3.408663 3.878825 2.155137 3.405012 4.971750 1.091912 2.475970 2.160378 4.309475 0.000000 6.297987 5.392396 6.294937 6.890085 5.951949 6.885170 5.946984 7.187474 8.291696 7.297226 8.473271 9.538773 8.470330 6.205265 3.890586 3.405621 3.405745 2.160006 4.304601 2.159874 4.304500 1.091992 2.490800 2.490609 0.000000 4.549686 5.531140 4.551515 5.043674 4.433540 5.046564 4.436551 3.609152 1.928694 2.414729 2.508151 2.522745 2.511578 6.770796 6.499939 7.144009 7.127108 8.252320 6.986781 8.237905 6.955982 8.748902 8.892211 8.868332 9.702507 0.000000 5.326546 6.339910 5.333521 5.639639 5.388445 5.651307 5.398318 4.282260 2.692109 3.641448 3.117714 2.436658 3.134429 7.332394 7.469293 8.151867 8.133959 9.336434 7.926693 9.321017 7.893925 9.870148 9.978983 9.953226 10.857157 1.312164 0.000000 4.778716 5.950245 5.233067 5.187325 4.403845 5.915818 5.058853 4.205103 2.659782 2.629903 2.487276 3.434941 3.624198 7.303663 6.765202 7.521145 7.151132 8.512922 7.539736 8.188059 6.866333 8.816665 9.220965 8.679849 9.716763 1.313409 2.143821 0.000000 5.239421 5.957707 4.784685 5.919791 5.068393 5.190131 4.414255 4.208060 2.660725 2.643094 3.627192 3.425703 2.484975 7.307371 6.775948 7.180914 7.515339 8.216775 6.910639 8.510809 7.519355 8.830376 8.719417 9.209243 9.731136 1.313306 2.144222 2.142938 0.000000 0.6200249 0.1542545 0.1423951 1 -1996.91310333 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3170148089. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.36D-14 1.11D-09 XBig12= 6.95D+01 3.57D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.36D-14 1.11D-09 XBig12= 6.66D+00 2.91D-01. 87 vectors produced by pass 2 Test12= 2.36D-14 1.11D-09 XBig12= 1.74D-01 5.47D-02. 87 vectors produced by pass 3 Test12= 2.36D-14 1.11D-09 XBig12= 3.02D-03 6.55D-03. 87 vectors produced by pass 4 Test12= 2.36D-14 1.11D-09 XBig12= 3.92D-05 8.29D-04. 87 vectors produced by pass 5 Test12= 2.36D-14 1.11D-09 XBig12= 2.21D-07 5.11D-05. 83 vectors produced by pass 6 Test12= 2.36D-14 1.11D-09 XBig12= 1.16D-09 4.37D-06. 36 vectors produced by pass 7 Test12= 2.36D-14 1.11D-09 XBig12= 5.84D-12 2.74D-07. 3 vectors produced by pass 8 Test12= 2.36D-14 1.11D-09 XBig12= 2.45D-14 1.49D-08. 1 vectors produced by pass 9 Test12= 2.36D-14 1.11D-09 XBig12= 1.19D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.06D-15 Solved reduced A of dimension 645 with 90 vectors. Isotropic polarizability for W= 0.000000 161.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6849.600S 2024-11-24T11:16:14.000 -24.85446 -24.85439 -24.84440 -24.83755 -14.49632 -10.59082 -10.39042 -10.36187 -10.36183 -10.32801 -10.31733 -10.31727 -10.31454 -10.31441 -10.31367 -9.58054 -8.37212 -7.33444 -7.32457 -7.32449 -6.32938 -6.32861 -6.32127 -1.45819 -1.40102 -1.35872 -1.35815 -1.33093 -1.31524 -1.28018 -1.10085 -0.98582 -0.95581 -0.92425 -0.87085 -0.85283 -0.85133 -0.81484 -0.79670 -0.74764 -0.73291 -0.73183 -0.71251 -0.70641 -0.70587 -0.69550 -0.65570 -0.64747 -0.61968 -0.61412 -0.60404 -0.60251 -0.59989 -0.59056 -0.57916 -0.57655 -0.56613 -0.55622 -0.54687 -0.54055 -0.53704 -0.53664 -0.53189 -0.52974 -0.52873 -0.52231 -0.51487 -0.51034 -0.49737 -0.49600 -0.49170 -0.46570 -0.46257 -0.45236 -0.44397 -0.43398 -0.39173 -0.38434 -0.36431 -0.34540 -0.33728 0.02430 0.03155 0.04699 0.10550 0.13053 0.13120 0.14395 0.16445 0.16654 0.16870 0.19266 0.19540 0.20840 0.21212 0.22372 0.22691 0.23676 0.24186 0.24333 0.25578 0.25833 0.28273 0.29998 0.31806 0.32349 0.36145 0.36845 0.37754 0.39236 0.42213 0.42732 0.47284 0.48362 0.48479 0.49532 0.50276 0.51362 0.52873 0.53589 0.53958 0.55443 0.55553 0.56916 0.57221 0.57646 0.57952 0.58335 0.61383 0.62070 0.62349 0.63224 0.65867 0.66315 0.66740 0.68850 0.69658 0.70200 0.70468 0.70941 0.71031 0.73131 0.73530 0.74188 0.74590 0.75379 0.75827 0.75898 0.77957 0.79122 0.79642 0.81849 0.82600 0.82677 0.84950 0.85841 0.87371 0.87855 0.89100 0.90220 0.92424 0.92603 0.93506 0.94956 0.96495 0.97307 0.98281 1.02618 1.03205 1.05317 1.07531 1.08774 1.09221 1.13094 1.13567 1.17075 1.17129 1.17541 1.18999 1.19401 1.20406 1.22141 1.23607 1.25019 1.25211 1.27575 1.28844 1.31450 1.31928 1.32909 1.33533 1.34722 1.35028 1.36978 1.37163 1.38421 1.38914 1.39306 1.42342 1.44449 1.44550 1.48585 1.49481 1.50789 1.53199 1.54095 1.56614 1.57001 1.57661 1.60087 1.62312 1.63819 1.65889 1.66240 1.68264 1.72768 1.73577 1.74145 1.75947 1.77766 1.79356 1.81117 1.81192 1.82175 1.82801 1.83978 1.84493 1.85486 1.85725 1.87669 1.89293 1.90059 1.90713 1.94555 1.95160 1.95221 1.98433 1.99855 2.01075 2.01982 2.02371 2.03380 2.05415 2.05500 2.06356 2.07585 2.08757 2.11359 2.14587 2.15947 2.16693 2.17985 2.22077 2.22262 2.24039 2.24552 2.27515 2.30921 2.34773 2.36949 2.37375 2.40137 2.40417 2.42093 2.43631 2.44101 2.47397 2.51662 2.52104 2.57877 2.61965 2.65163 2.67364 2.68004 2.70356 2.72246 2.72696 2.80915 2.80969 2.86629 2.87831 2.91547 2.94704 2.95209 2.95404 2.96458 2.99601 3.05368 3.06590 3.07072 3.08282 3.08336 3.09290 3.09499 3.09551 3.09970 3.10289 3.11514 3.11705 3.12083 3.12100 3.14127 3.16062 3.16646 3.17702 3.17896 3.20494 3.22718 3.23914 3.25236 3.26733 3.27201 3.28225 3.29632 3.31108 3.32564 3.43173 3.48144 3.50752 3.51110 3.63438 3.64201 3.66169 3.71131 3.78604 3.83132 3.94006 3.94800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C H H H H N S F F F F Cl C C C C H C H C H H H C F F F 0.294120 -0.394445 0.293821 0.075288 0.074146 0.075203 0.074354 -0.496543 1.212962 -0.357344 -0.335617 -0.331135 -0.335375 -0.114609 0.059967 -0.027963 -0.028821 -0.026071 0.033575 -0.026107 0.033734 -0.017765 0.039203 0.039141 0.040073 0.556372 -0.131656 -0.139404 -0.139101 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 13 14 15 16 17 18 20 22 26 27 28 29 C C C N S F F F F Cl C C C C C C C F F F 0.443554 -0.394445 0.443377 -0.496543 1.212962 -0.357344 -0.335617 -0.331135 -0.335375 -0.114609 0.059967 0.005611 0.004912 0.013133 0.013033 0.022308 0.556372 -0.131656 -0.139404 -0.139101 0.00000 135.258 6.918 163.120 9.328 -16.431 185.320 134.343 14.523 160.611 0.692 -2.773 171.271 -8.5072 -4.2515 -0.0008 0.0024 0.0029 6.9250 18.1387 27.6958 29.7531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8312 27.3938 29.7359 45.6237 97.7014 99.9483 131.0767 156.0751 206.8973 255.9217 255.9983 280.0496 309.9913 319.2755 321.6422 333.0825 361.6175 368.1750 387.1520 413.1679 417.2665 435.5525 472.4394 496.7456 523.4606 542.2445 548.3109 581.4932 583.3246 584.9583 632.7227 634.6656 652.6618 706.4425 723.6779 758.5404 802.7579 814.8662 853.8822 872.0867 883.6458 911.4492 952.3794 956.1966 1017.3271 1018.7057 1031.8324 1044.4307 1063.8644 1076.1342 1108.4106 1126.1659 1152.0866 1153.0592 1175.9706 1181.7737 1188.9965 1199.7096 1217.9906 1300.6998 1302.9664 1309.0006 1314.2303 1339.3795 1370.0718 1385.6824 1469.1476 1490.4783 1494.3543 1549.6943 1675.4567 1699.0849 3085.1823 3090.1043 3180.9758 3182.1917 3201.5505 3204.4699 3214.1692 3223.0361 3232.3880 12.7440 4.9901 6.5220 11.0449 9.1833 8.6260 10.4722 4.7833 8.0480 8.7643 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