Gaussian 16 GINC-EXP-1-45 SEFOFDAU Title Card Required ES64L-G16RevC.01 12-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 (5D, 7F) def2SVP RMN15 def2SVP FOpt # opt freq nosymm def2svp mn15 375.5697 0 1 AuxInfo=1/1/N:15,6,17,1,5,4,3,2,30,28;24,22,23;20;21;19/CRV:1.3,3.3,6.3,7.3;2.2,3.1;;;/rA:31CCC3CCCHHHHHHHHC3HC3HPdClClC2N2CHHHSHSH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s2;s28;s3;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=d_35_combo3_sh_scan56_pdconstrained_B_ts_constrained_B_release_G_irc_rmin.log chk=d_35_combo3_sh_scan56_pdconstrained_B_ts_constrained_B_release_G_irc_rmin.c mem=16GB nprocshared=8 # opt freq nosymm def2svp mn15 1/18=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=1,71=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=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=1,71=1,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 24 24 24 28 30 2 7 11 15 4 8 28 5 17 30 6 9 19 6 10 12 13 14 16 17 18 20 21 23 23 24 25 26 27 29 31 1.5493 1.1092 1.0986 1.4957 1.5234 1.1022 1.8256 1.4439 1.4327 1.7071 1.4902 1.103 2.0283 1.6493 1.0924 1.097 1.0991 1.0994 1.0963 1.3635 1.0956 2.3195 2.3523 2.1036 1.1536 1.4553 1.0983 1.0983 1.0983 1.348 1.3402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 13 1 1 16 3 3 15 4 4 20 21 22 22 22 25 25 26 2 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 17 17 17 19 19 19 19 24 24 24 24 24 24 28 30 7 11 15 11 15 15 4 8 28 8 28 28 17 30 30 6 9 19 9 19 19 6 10 12 10 12 12 5 13 14 13 14 14 16 17 17 15 18 18 20 21 23 23 25 26 27 26 27 27 29 31 108.9072 108.7767 114.9549 105.6371 110.7225 107.4075 113.4529 110.2745 106.8463 109.3392 110.3864 106.2781 125.1985 114.9294 119.8273 117.6523 109.9926 115.798 111.1983 96.638 104.2675 107.587 113.6177 110.9695 107.6885 105.7589 110.8022 113.7259 109.6953 112.4622 103.4992 108.0753 108.9297 114.661 131.4905 113.6991 127.7627 115.7264 116.5018 87.2731 90.6667 91.2328 90.8174 110.0392 109.9067 110.2381 108.8165 108.9822 108.8249 93.196 98.4175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 A56 A57 A58 A59 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 24 22 23 21 24 22 21 23 20 20 21 23 20 20 -1 -1 -1 -1 -2 -2 -2 -2 181.4841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.0502 179.7457 178.9442 179.8247 185.5864 179.5686 177.0401 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 7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 1 8 8 8 28 28 28 1 4 8 17 17 17 30 30 30 5 5 30 30 5 17 2 2 2 9 9 9 19 19 19 2 2 6 6 9 9 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 28 28 28 5 5 5 5 5 5 17 17 17 17 30 30 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 17 17 17 17 24 24 24 24 24 24 4 8 28 4 8 28 4 8 28 16 17 16 17 16 17 6 9 19 6 9 19 6 9 19 29 29 29 6 10 12 6 10 12 15 18 15 18 31 31 5 13 14 5 13 14 5 13 14 20 21 20 21 20 21 4 13 14 4 13 14 4 13 14 3 18 3 18 25 26 27 25 26 27 -24.8714 -147.9019 97.0065 -139.5406 97.4289 -17.6627 100.0133 -23.0171 -138.1088 120.8082 -54.3935 -115.2621 69.5362 -0.3876 -175.5893 -76.4658 52.2184 170.0677 47.0776 175.7619 -66.3888 163.6507 -67.665 50.1843 161.0426 -75.167 43.2939 90.288 -28.8212 -154.4605 -87.2612 153.6296 27.9903 -16.0877 165.053 161.3504 -17.509 166.6442 -11.0473 66.936 -177.7137 -56.3244 -61.1766 54.1738 175.563 -169.3114 -53.9611 67.4281 -144.5496 41.0356 90.336 -84.0789 -23.5688 162.0164 -99.106 141.9404 26.5176 23.7288 -95.2248 149.3524 142.2395 23.2859 -92.1369 -9.5568 169.2949 175.2053 -5.9429 -18.8591 100.1943 -139.7489 155.601 -85.3456 34.7112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 31 1.00e+00 60 F Berny optimization. local minimum Step number 18 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00222 0.00299 0.00651 0.00810 0.01053 0.01206 0.01396 0.01586 0.01669 0.02056 0.02225 0.02411 0.02686 0.02987 0.03293 0.03964 0.04049 0.04213 0.04378 0.04666 0.04924 0.05306 0.05390 0.05943 0.06170 0.06551 0.06969 0.07097 0.07439 0.08029 0.08448 0.08654 0.09048 0.09769 0.10530 0.10738 0.10971 0.12613 0.12870 0.13441 0.13811 0.14332 0.14936 0.15026 0.15793 0.15998 0.16025 0.16123 0.16159 0.16638 0.16866 0.17112 0.17432 0.18577 0.19166 0.19618 0.22363 0.23380 0.24331 0.24764 0.25838 0.26543 0.27333 0.29394 0.31060 0.32654 0.32864 0.33401 0.33492 0.33757 0.33847 0.33871 0.33875 0.33879 0.33957 0.34057 0.34098 0.34273 0.34878 0.35101 0.37500 0.37990 0.39258 0.40366 0.50890 1.32305 -3.12610627e-08 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 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 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 2.93997 2.08480 2.07460 2.81409 2.87945 2.08501 3.43593 2.75369 2.69740 3.21612 2.84626 2.08571 3.81679 3.05186 2.07185 2.07500 2.08210 2.08359 2.07238 2.58462 2.06720 4.38750 4.45389 3.98490 2.18004 2.74955 2.07500 2.07512 2.07493 2.54708 2.53899 1.90701 1.91256 1.91910 1.86708 1.96988 1.88694 1.97342 1.91959 1.88974 1.90134 1.93342 1.84180 2.19442 1.99523 2.08957 2.04086 1.90686 1.99853 1.92917 1.75041 1.82238 1.87483 1.96843 1.93133 1.88660 1.89597 1.90472 1.99730 1.89253 1.93606 1.82258 1.92113 1.88778 1.99963 2.30271 1.97835 2.22785 2.02479 2.03013 1.51464 1.58459 1.59491 1.58861 1.91802 1.91827 1.92090 1.90097 1.90435 1.90106 1.62278 1.71881 3.17320 3.18353 3.13665 3.11560 3.13574 3.24603 3.13908 3.11768 -0.42382 -2.55351 1.72536 -2.46429 1.68921 -0.31511 1.74718 -0.38252 -2.38683 1.83679 -1.22243 -2.31223 0.91174 -0.25062 2.97335 -1.22492 0.98215 3.01864 0.91497 3.12204 -1.12465 2.93346 -1.14266 0.89384 2.74633 -1.36365 0.69156 1.34384 -0.73313 -2.87230 -1.70115 2.50506 0.36589 -0.03364 3.14039 3.00657 -0.10259 2.97409 -0.07722 1.22681 -3.03008 -0.95950 -0.96921 1.05709 3.12767 -2.88499 -0.85869 1.21189 -2.52676 0.71916 1.55617 -1.48109 -0.44228 2.80363 -1.83474 2.38208 0.35940 0.29405 -1.77231 2.48819 2.35871 0.29235 -1.73033 -0.07259 3.03649 -3.13258 -0.02350 -0.32345 1.75772 -2.42474 2.71410 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-0.00000 0.00001 0.00001 0.00006 -0.00002 0.00001 0.00006 -0.00002 0.00002 0.00007 -0.00001 0.00013 0.00008 0.00004 -0.00002 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 0.00008 -0.00003 -0.00000 -0.00008 -0.00001 0.00000 -0.00001 0.00010 -0.00005 -0.00001 0.00009 0.00000 -0.00002 -0.00015 0.00004 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00006 0.00002 -0.00017 0.00006 0.00010 0.00006 -0.00006 0.00002 -0.00003 0.00004 0.00003 0.00000 0.00005 -0.00006 0.00001 0.00002 -0.00004 -0.00001 -0.00007 0.00005 0.00007 0.00012 -0.00004 -0.00009 0.00008 -0.00001 -0.00006 0.00015 -0.00017 0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00006 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00012 -0.00011 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00010 0.00001 0.00001 0.00014 -0.00001 0.00002 -0.00005 0.00021 0.00034 0.00031 0.00031 0.00029 0.00026 0.00026 0.00031 0.00028 0.00029 -0.00022 -0.00022 -0.00035 -0.00035 -0.00017 -0.00018 0.00008 -0.00003 0.00001 0.00010 -0.00002 0.00003 0.00014 0.00002 0.00007 0.00029 0.00022 0.00028 -0.00010 -0.00026 -0.00009 0.00000 -0.00015 0.00002 0.00014 0.00011 0.00003 0.00000 0.00001 0.00010 -0.00034 -0.00031 -0.00042 -0.00023 -0.00021 -0.00031 -0.00031 -0.00028 -0.00039 -0.00012 -0.00010 -0.00018 -0.00015 -0.00014 -0.00012 0.00030 0.00040 0.00040 0.00036 0.00047 0.00047 0.00034 0.00044 0.00044 0.00001 0.00004 0.00001 0.00003 -0.00021 -0.00015 -0.00017 -0.00023 -0.00017 -0.00020 2.94005 2.08477 2.07460 2.81402 2.87944 2.08501 3.43592 2.75379 2.69735 3.21611 2.84635 2.08571 3.81677 3.05171 2.07189 2.07501 2.08213 2.08360 2.07238 2.58464 2.06719 4.38752 4.45385 3.98489 2.18004 2.74955 2.07500 2.07512 2.07493 2.54708 2.53901 1.90695 1.91258 1.91893 1.86715 1.96997 1.88700 1.97336 1.91962 1.88971 1.90138 1.93344 1.84180 2.19447 1.99516 2.08957 2.04088 1.90681 1.99852 1.92911 1.75046 1.82245 1.87495 1.96839 1.93124 1.88668 1.89597 1.90466 1.99745 1.89236 1.93607 1.82263 1.92109 1.88777 1.99967 2.30264 1.97837 2.22782 2.02480 2.03015 1.51462 1.58459 1.59503 1.58850 1.91802 1.91828 1.92088 1.90098 1.90435 1.90106 1.62281 1.71883 3.17310 3.18354 3.13666 3.11574 3.13574 3.24605 3.13903 3.11789 -0.42348 -2.55320 1.72567 -2.46400 1.68947 -0.31485 1.74749 -0.38223 -2.38655 1.83657 -1.22265 -2.31257 0.91139 -0.25079 2.97318 -1.22484 0.98212 3.01866 0.91507 3.12203 -1.12462 2.93360 -1.14263 0.89390 2.74663 -1.36343 0.69184 1.34374 -0.73339 -2.87239 -1.70115 2.50491 0.36591 -0.03350 3.14050 3.00660 -0.10259 2.97410 -0.07712 1.22647 -3.03039 -0.95992 -0.96944 1.05689 3.12736 -2.88529 -0.85897 1.21150 -2.52688 0.71906 1.55600 -1.48125 -0.44243 2.80351 -1.83444 2.38248 0.35980 0.29442 -1.77184 2.48866 2.35905 0.29279 -1.72989 -0.07258 3.03653 -3.13257 -0.02347 -0.32366 1.75758 -2.42492 2.71387 -1.48808 0.61261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001766 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.563069e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 24 24 24 28 30 2 7 11 15 4 8 28 5 17 30 6 9 19 6 10 12 13 14 16 17 18 20 21 23 23 24 25 26 27 29 31 1.5558 1.1032 1.0978 1.4892 1.5237 1.1033 1.8182 1.4572 1.4274 1.7019 1.5062 1.1037 2.0198 1.615 1.0964 1.098 1.1018 1.1026 1.0967 1.3677 1.0939 2.3218 2.3569 2.1087 1.1536 1.455 1.098 1.0981 1.098 1.3479 1.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 13 1 1 16 3 3 15 4 4 20 21 22 22 22 25 25 26 2 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 17 17 17 19 19 19 19 24 24 24 24 24 24 28 30 7 11 15 11 15 15 4 8 28 8 28 28 17 30 30 6 9 19 9 19 19 6 10 12 10 12 12 5 13 14 13 14 14 16 17 17 15 18 18 20 21 23 23 25 26 27 26 27 27 29 31 109.2634 109.5818 109.9562 106.976 112.8656 108.1139 113.0686 109.9847 108.2742 108.9388 110.7766 105.5272 125.7308 114.3181 119.7233 116.9327 109.255 114.5076 110.5334 100.2913 104.4147 107.4199 112.7829 110.657 108.094 108.6313 109.1324 114.4371 108.4342 110.928 104.4264 110.0725 108.1616 114.5704 131.9354 113.3509 127.6466 116.0118 116.3177 86.7823 90.7901 91.3818 91.0207 109.8945 109.9088 110.0592 108.9178 109.1113 108.9225 92.9787 98.4804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 4 20 23 19 4 20 23 19 19 22 23 19 19 22 23 21 24 22 23 21 24 21 23 20 20 21 23 20 -1 -1 -1 -1 -2 -2 -2 181.8109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.4026 179.7167 178.5107 179.6648 185.984 179.8558 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 7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 1 8 8 8 28 28 28 1 4 8 17 17 17 30 30 30 5 5 30 30 5 17 2 2 2 9 9 9 19 19 19 2 2 6 6 9 9 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 28 28 28 5 5 5 5 5 5 17 17 17 17 30 30 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 17 17 17 17 24 24 24 24 24 4 8 28 4 8 28 4 8 28 16 17 16 17 16 17 6 9 19 6 9 19 6 9 19 29 29 29 6 10 12 6 10 12 15 18 15 18 31 31 5 13 14 5 13 14 5 13 14 20 21 20 21 20 21 4 13 14 4 13 14 4 13 14 3 18 3 18 25 26 27 25 26 -24.2831 -146.3055 98.8557 -141.1932 96.7843 -18.0544 100.1058 -21.9166 -136.7554 105.2401 -70.04 -132.4809 52.2391 -14.3593 170.3606 -70.1827 56.2731 172.9556 52.424 178.8799 -64.4377 168.0748 -65.4694 51.2131 157.3533 -78.1313 39.6237 76.9962 -42.0055 -164.5708 -97.4689 143.5295 20.9642 -1.9272 179.931 172.2639 -5.8779 170.4029 -4.4243 70.2909 -173.6108 -54.9755 -55.5314 60.5669 179.2022 -165.2976 -49.1993 69.436 -144.7725 41.205 89.1622 -84.8603 -25.341 160.6364 -105.1227 136.4833 20.5923 16.8481 -101.546 142.563 135.1442 16.7502 -99.1408 -4.159 173.9779 -179.4836 -1.3467 -18.5322 100.7101 -138.9275 155.5065 -85.2512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 375.5697 AuxInfo=1/1/N:15,6,17,1,5,4,3,2,30,28;24,22,23;20;21;19/CRV:1.3,3.3,6.3,7.3;2.2,3.1;;;/rA:31CCC3CCCHHHHHHHHC3HC3HPdClClC2N2CHHHSHSH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s2;s28;s3;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549300 0.000000 3.237200 3.486524 0.000000 2.568968 1.523358 3.400014 0.000000 3.203546 3.269309 1.443879 2.630342 0.000000 3.301824 2.578424 2.498841 1.490159 1.649333 0.000000 1.109177 2.178138 3.357439 2.592003 2.938481 3.271957 0.000000 2.190610 1.102243 3.368590 2.155845 3.519569 2.758697 3.042285 0.000000 2.761345 2.164742 3.928903 1.102974 2.890687 2.150762 2.360094 3.072229 0.000000 2.755452 3.169211 2.131183 2.646767 1.092396 2.237970 2.163416 3.712670 2.533274 0.000000 1.098647 2.168669 4.263998 3.397540 4.291985 4.332578 1.759042 2.765830 3.479164 3.760631 0.000000 4.280037 4.293119 2.102803 3.426268 1.096969 2.215039 3.904028 4.519456 3.574836 1.802171 5.359343 0.000000 4.252642 3.503514 3.292264 2.129002 2.185115 1.099129 4.035496 3.766033 2.446950 2.726873 5.258828 2.245185 0.000000 3.738510 2.860496 2.510245 2.163591 2.248146 1.099394 3.987156 2.595633 3.082967 3.072522 4.736015 2.743318 1.789069 0.000000 1.495655 2.567608 2.510848 3.495147 3.117667 3.665793 2.154361 2.625301 3.894338 2.927731 2.104088 4.148650 4.698896 3.835148 0.000000 2.192510 3.345776 3.427387 4.479378 4.179977 4.741619 2.907337 3.305022 4.855521 3.948254 2.282358 5.178041 5.787453 4.834005 1.096279 0.000000 2.607315 3.265592 1.432723 3.785538 2.553879 3.394604 3.028291 3.078667 4.315449 2.765681 3.423029 3.416403 4.371927 3.373131 1.363475 2.064575 0.000000 3.529793 4.209672 2.148470 4.826291 3.482463 4.356203 4.025423 3.849546 5.404425 3.770024 4.179437 4.193039 5.310507 4.162582 2.095885 2.295437 1.095648 0.000000 4.427714 3.020580 5.008828 2.028282 4.245127 2.652031 4.550326 3.251759 2.536368 4.491038 5.068265 4.745874 2.658169 2.849461 5.350940 6.269008 5.545296 6.492861 0.000000 5.326107 4.368896 5.847480 3.007725 4.618352 3.459473 4.941090 5.007102 2.601070 4.565737 5.976512 4.794130 2.873864 4.181936 6.398855 7.393875 6.594686 7.648151 2.319511 0.000000 4.631571 3.152426 5.008740 3.123840 4.910732 3.459600 5.251593 2.573563 4.107983 5.403992 5.164615 5.576267 3.958968 2.902107 5.130443 5.831669 5.233065 5.903939 2.352321 4.665535 0.000000 7.602108 6.116677 8.025470 5.284029 7.290623 5.664778 7.761975 6.140163 5.636183 7.643737 8.104042 7.555877 5.322288 5.586397 8.517268 9.372272 8.648860 9.504649 3.256509 4.026786 4.058693 0.000000 6.471646 4.999175 6.921704 4.131494 6.179645 4.550904 6.624386 5.063366 4.519421 6.512748 7.012808 6.503101 4.276396 4.524839 7.384670 8.258395 7.527406 8.407743 2.103563 3.164659 3.177981 1.153615 0.000000 9.036104 7.541830 9.436813 6.738177 8.708926 7.089187 9.201631 7.532198 7.060327 9.078548 9.500721 8.920807 6.693257 6.969846 9.953618 10.790042 10.075577 10.907306 4.711227 5.272789 5.323536 1.455278 2.608880 0.000000 9.578018 8.134902 9.863232 7.177230 9.017969 7.452410 9.629590 8.215204 7.381069 9.364284 10.088532 9.120967 6.910392 7.429398 10.522686 11.412533 10.605077 11.473719 5.187753 5.291689 6.126206 2.102261 3.157571 1.098308 0.000000 9.314531 7.825259 10.044245 7.164629 9.332388 7.703873 9.512540 7.848620 7.444258 9.620367 9.662162 9.635781 7.396724 7.619741 10.315542 11.089933 10.565302 11.406427 5.171952 5.764203 5.704642 2.100587 3.155118 1.098279 1.786231 0.000000 9.499301 7.974918 9.665305 7.225177 9.056693 7.434256 9.747284 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4.425064 6.026933 3.873147 4.994072 3.858241 3.955574 4.403497 2.611165 2.166295 6.782682 7.804177 6.244918 9.472086 8.464261 10.787068 11.232906 11.489924 10.805368 7.223275 7.343867 1.343573 0.000000 0.4354797 0.1657928 0.1510907 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 6 1 1 1 16 1 16 1 -0.000514312 -0.001077605 0.001106696 0.000428067 -0.000101701 0.000344518 0.000744597 -0.000128799 -0.000140560 -0.000636854 0.000359828 0.000243969 -0.002537155 -0.001284112 -0.002496199 0.004376687 -0.000427970 0.000143042 0.000115923 0.000205654 -0.000302386 -0.000062740 0.000376005 0.000083787 -0.000412452 0.000537526 0.000025992 0.000639664 0.001202841 0.001707800 0.000381860 0.000158471 0.000071805 -0.000217402 -0.000297704 0.000695334 -0.000899505 -0.000501825 0.001326952 -0.000279739 0.000374361 -0.001415039 -0.000114079 0.000177896 -0.000473287 0.000131933 -0.000263657 -0.000286610 -0.000464030 0.000929090 -0.001933535 -0.000285934 -0.000059354 0.000982366 -0.001284376 0.000906075 0.000153737 0.000222783 0.000165518 0.000016346 0.000335956 0.000064396 -0.000071212 -0.000246959 -0.000145847 -0.000068811 -0.000432729 0.000215838 -0.000072223 -0.000414223 -0.000200464 -0.000084350 0.000325338 0.000117416 0.000032063 0.000199637 0.000022354 0.000042582 0.000361179 0.000143969 0.000142004 -0.000241272 -0.001880509 -0.000229085 0.000034912 0.000409561 0.000007933 -0.000487856 -0.000891960 0.001181519 0.001233082 0.000894709 -0.000735152 0.004376687 0.000856217 9 -2287.23793973 PT11755.200S 2022-05-12T19:58:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H H C H C H Pd Cl Cl C N C H H H S H S H 0.173486 -0.216477 -0.192994 -0.049411 0.116944 0.046320 0.042328 0.033110 0.025701 0.037353 0.022888 0.044991 0.068532 0.033099 -0.047174 0.042095 0.057717 0.006762 -0.124173 -0.335952 -0.354945 -0.282997 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0.21261 0.21819 0.22455 0.23148 0.23661 0.24386 0.25674 0.27722 0.29627 0.32039 0.32257 0.32322 0.34264 0.36184 0.37405 0.38517 0.38780 0.41307 0.43191 0.44803 0.46374 0.47033 0.47299 0.47520 0.48388 0.48738 0.49312 0.50413 0.51145 0.52262 0.52443 0.52714 0.53645 0.54294 0.55521 0.56845 0.57816 0.58488 0.60245 0.60537 0.60883 0.61716 0.62222 0.62398 0.62746 0.64261 0.64979 0.65315 0.65998 0.66635 0.66934 0.67305 0.67354 0.67613 0.68203 0.69096 0.69455 0.69932 0.71007 0.71242 0.72336 0.72702 0.73455 0.74193 0.74648 0.75853 0.76751 0.76855 0.78158 0.78755 0.80381 0.81761 0.82293 0.83572 0.85601 0.86094 0.87678 0.88408 0.88839 0.90462 0.91300 0.92304 0.92928 0.93198 0.94169 0.94776 0.96359 0.96563 0.97634 0.98353 0.98982 1.00780 1.02128 1.04057 1.04240 1.05195 1.06324 1.06438 1.07401 1.08041 1.09819 1.11643 1.12965 1.14149 1.16236 1.17469 1.18299 1.19419 1.20024 1.20608 1.23557 1.25135 1.27725 1.29642 1.30435 1.32285 1.34879 1.36980 1.39003 1.43551 1.45618 1.46201 1.48172 1.49555 1.50347 1.50935 1.50977 1.51643 1.54158 1.56258 1.57215 1.57565 1.60662 1.61355 1.62226 1.65257 1.66455 1.66554 1.68777 1.70827 1.71380 1.72900 1.73171 1.75793 1.76720 1.76773 1.77032 1.77867 1.80296 1.80540 1.82100 1.82990 1.85520 1.87110 1.87401 1.87954 1.88328 1.91200 1.93350 1.94686 1.96524 1.98427 1.99365 2.00051 2.02844 2.03385 2.04082 2.05804 2.07061 2.10373 2.12385 2.12845 2.13801 2.14758 2.17738 2.18027 2.20143 2.23198 2.23572 2.24127 2.25138 2.26285 2.28947 2.31222 2.35454 2.36093 2.36637 2.37478 2.38291 2.40290 2.40633 2.41554 2.43070 2.43681 2.45092 2.45758 2.46435 2.49710 2.52058 2.53591 2.55529 2.58235 2.58373 2.65281 2.66943 2.68414 2.70299 2.74167 2.76606 2.76735 2.77114 2.80007 2.83649 2.86832 2.90176 2.91465 2.92686 2.94114 2.96127 2.99879 3.00503 3.02559 3.16364 3.41741 51.41230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H H C H C H Pd Cl Cl C N C H H H S H S H 0.187186 -0.234293 -0.196610 -0.047155 0.124899 0.039172 0.033082 0.040218 0.024139 0.042869 0.021406 0.036924 0.067246 0.035921 -0.043187 0.050956 0.062546 -0.000445 -0.125740 -0.344749 -0.360056 -0.286715 0.199458 0.086794 0.078380 0.076054 0.075210 -0.011415 0.093459 0.180956 0.093488 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7550 -3.1055 -2.9309 8.8529 -58.9962 -134.2298 -152.2727 0.4372 6.2725 4.4469 56.1700 -19.0635 -37.1064 0.4372 6.2725 4.4469 -197.5131 -41.0493 -13.1129 -14.5310 -73.9520 -101.9500 -2.9862 -9.0903 -14.1482 0.0489 -4411.7904 -2025.8050 -1265.5204 162.3661 -58.3729 28.6366 36.3400 -23.9936 58.4913 -1202.4976 -1202.7658 -514.9256 120.4114 -33.0296 1.3092 0 -2287.2379397 9.644E-9 7.715E-6 41.761009,-14.1732818,-27.5877272,0.3250315,4.6634338,3.3061919 C01 [X(C10H15Cl2N1Pd1S2)] 3.0510338 -1.2218088 -1.1530911 0.000033398 0.000002491 0.000014206 -0.000013478 -0.000005836 -0.000011121 0.000009472 0.000000945 0.000003940 -0.000024777 0.000008474 -0.000001962 -0.000018089 0.000001167 -0.000007511 0.000036064 -0.000020298 0.000003040 -0.000008512 -0.000002259 -0.000004051 0.000001216 0.000002121 0.000002275 0.000002781 0.000002292 -0.000000491 0.000003090 0.000007359 0.000005229 -0.000003901 0.000000268 -0.000001801 0.000000079 0.000000552 0.000001096 -0.000007526 0.000003363 0.000009406 -0.000002057 0.000003160 -0.000002763 -0.000013915 0.000004023 -0.000000124 0.000000067 -0.000000284 -0.000000829 0.000003628 0.000006428 -0.000001463 0.000000647 -0.000000976 0.000004870 -0.000001508 -0.000001225 -0.000002258 0.000001603 -0.000000043 0.000004105 0.000001896 -0.000000136 0.000004620 -0.000001796 -0.000004086 -0.000003779 0.000004344 0.000002898 -0.000003489 -0.000004465 -0.000001399 -0.000002273 0.000001983 -0.000002518 -0.000001579 0.000000441 -0.000003127 -0.000001224 0.000002666 -0.000002769 -0.000000623 -0.000000163 -0.000001620 -0.000005525 -0.000003669 -0.000000324 0.000002333 -0.000002520 -0.000000752 -0.000000416 0.000003002 0.000002109 -0.000001839 375.5697 AuxInfo=1/1/N:15,6,17,1,5,4,3,2,30,28;24,22,23;20;21;19/CRV:1.3,3.3,6.3,7.3;2.2,3.1;;;/rA:31CCC3CCCHHHHHHHHC3HC3HPdClClC2N2CHHHSHSH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s2;s28;s3;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-45 SEFOFDAU Title Card Required ES64L-G16RevC.01 RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.5697 AuxInfo=1/1/N:15,6,17,1,5,4,3,2,30,28;24,22,23;20;21;19/CRV:1.3,3.3,6.3,7.3;2.2,3.1;;;/rA:31CCC3CCCHHHHHHHHC3HC3HPdClClC2N2CHHHSHSH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s2;s28;s3;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 R31 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 24 24 24 28 30 2 7 11 15 4 8 28 5 17 30 6 9 19 6 10 12 13 14 16 17 18 20 21 23 23 24 25 26 27 29 31 1.5558 1.1032 1.0978 1.4892 1.5237 1.1033 1.8182 1.4572 1.4274 1.7019 1.5062 1.1037 2.0198 1.615 1.0964 1.098 1.1018 1.1026 1.0967 1.3677 1.0939 2.3218 2.3569 2.1087 1.1536 1.455 1.098 1.0981 1.098 1.3479 1.3436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 13 1 1 16 3 3 15 4 4 20 21 22 22 22 25 25 26 2 3 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 17 17 17 19 19 19 19 24 24 24 24 24 24 28 30 7 11 15 11 15 15 4 8 28 8 28 28 17 30 30 6 9 19 9 19 19 6 10 12 10 12 12 5 13 14 13 14 14 16 17 17 15 18 18 20 21 23 23 25 26 27 26 27 27 29 31 109.2634 109.5818 109.9562 106.976 112.8656 108.1139 113.0686 109.9847 108.2742 108.9388 110.7766 105.5272 125.7308 114.3181 119.7233 116.9327 109.255 114.5076 110.5334 100.2913 104.4147 107.4199 112.7829 110.657 108.094 108.6313 109.1324 114.4371 108.4342 110.928 104.4264 110.0725 108.1616 114.5704 131.9354 113.3509 127.6466 116.0118 116.3177 86.7823 90.7901 91.3818 91.0207 109.8945 109.9088 110.0592 108.9178 109.1113 108.9225 92.9787 98.4804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 24 22 23 21 24 22 21 23 20 20 21 23 20 20 -1 -1 -1 -1 -2 -2 -2 -2 181.8109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4026 179.7167 178.5107 179.6648 185.984 179.8558 178.6298 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 7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 1 8 8 8 28 28 28 1 4 8 17 17 17 30 30 30 5 5 30 30 5 17 2 2 2 9 9 9 19 19 19 2 2 6 6 9 9 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 28 28 28 5 5 5 5 5 5 17 17 17 17 30 30 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 17 17 17 17 24 24 24 24 24 24 4 8 28 4 8 28 4 8 28 16 17 16 17 16 17 6 9 19 6 9 19 6 9 19 29 29 29 6 10 12 6 10 12 15 18 15 18 31 31 5 13 14 5 13 14 5 13 14 20 21 20 21 20 21 4 13 14 4 13 14 4 13 14 3 18 3 18 25 26 27 25 26 27 -24.2831 -146.3055 98.8557 -141.1932 96.7843 -18.0544 100.1058 -21.9166 -136.7554 105.2401 -70.04 -132.4809 52.2391 -14.3593 170.3606 -70.1827 56.2731 172.9556 52.424 178.8799 -64.4377 168.0748 -65.4694 51.2131 157.3533 -78.1313 39.6237 76.9962 -42.0055 -164.5708 -97.4689 143.5295 20.9642 -1.9272 179.931 172.2639 -5.8779 170.4029 -4.4243 70.2909 -173.6108 -54.9755 -55.5314 60.5669 179.2022 -165.2976 -49.1993 69.436 -144.7725 41.205 89.1622 -84.8603 -25.341 160.6364 -105.1227 136.4833 20.5923 16.8481 -101.546 142.563 135.1442 16.7502 -99.1408 -4.159 173.9779 -179.4836 -1.3467 -18.5322 100.7101 -138.9275 155.5065 -85.2512 35.1112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00156 0.00211 0.00422 0.00661 0.00747 0.01039 0.01111 0.01409 0.01498 0.01685 0.01873 0.02078 0.02233 0.02497 0.02677 0.02756 0.02825 0.03063 0.03261 0.03451 0.03768 0.04009 0.04459 0.04572 0.04892 0.05022 0.05279 0.05601 0.05816 0.05885 0.06159 0.06445 0.06573 0.07324 0.07720 0.07980 0.08760 0.09199 0.09722 0.10015 0.10553 0.10761 0.11493 0.11994 0.12052 0.12593 0.12723 0.13407 0.14313 0.14850 0.15221 0.15362 0.16059 0.16434 0.17330 0.18142 0.18239 0.19431 0.22211 0.22662 0.26340 0.27369 0.27907 0.28327 0.29061 0.29778 0.32048 0.33765 0.33989 0.34145 0.34347 0.34622 0.35108 0.35139 0.35331 0.35617 0.35640 0.35672 0.36149 0.36386 0.37250 0.37592 0.38590 0.41166 0.53629 1.35305 Angle between quadratic step and forces= 86.23 degrees. 1 2 3 0.00245157 0.00001032 0.00000000 0.00000998 0.00000008 0.00000008 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 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 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 2.93997 2.08480 2.07460 2.81409 2.87945 2.08501 3.43593 2.75369 2.69740 3.21612 2.84626 2.08571 3.81679 3.05186 2.07185 2.07500 2.08210 2.08359 2.07238 2.58462 2.06720 4.38750 4.45389 3.98490 2.18004 2.74955 2.07500 2.07512 2.07493 2.54708 2.53899 1.90701 1.91256 1.91910 1.86708 1.96988 1.88694 1.97342 1.91959 1.88974 1.90134 1.93342 1.84180 2.19442 1.99523 2.08957 2.04086 1.90686 1.99853 1.92917 1.75041 1.82238 1.87483 1.96843 1.93133 1.88660 1.89597 1.90472 1.99730 1.89253 1.93606 1.82258 1.92113 1.88778 1.99963 2.30271 1.97835 2.22785 2.02479 2.03013 1.51464 1.58459 1.59491 1.58861 1.91802 1.91827 1.92090 1.90097 1.90435 1.90106 1.62278 1.71881 3.17320 3.18353 3.13665 3.11560 3.13574 3.24603 3.13908 3.11768 -0.42382 -2.55351 1.72536 -2.46429 1.68921 -0.31511 1.74718 -0.38252 -2.38683 1.83679 -1.22243 -2.31223 0.91174 -0.25062 2.97335 -1.22492 0.98215 3.01864 0.91497 3.12204 -1.12465 2.93346 -1.14266 0.89384 2.74633 -1.36365 0.69156 1.34384 -0.73313 -2.87230 -1.70115 2.50506 0.36589 -0.03364 3.14039 3.00657 -0.10259 2.97409 -0.07722 1.22681 -3.03008 -0.95950 -0.96921 1.05709 3.12767 -2.88499 -0.85869 1.21189 -2.52676 0.71916 1.55617 -1.48109 -0.44228 2.80363 -1.83474 2.38208 0.35940 0.29405 -1.77231 2.48819 2.35871 0.29235 -1.73033 -0.07259 3.03649 -3.13258 -0.02350 -0.32345 1.75772 -2.42474 2.71410 -1.48791 0.61281 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00005 -0.00001 -0.00013 0.00003 -0.00000 -0.00004 0.00013 -0.00006 -0.00003 0.00015 0.00001 -0.00008 -0.00028 0.00003 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00012 0.00005 -0.00029 0.00012 0.00016 0.00010 -0.00013 0.00003 -0.00004 0.00004 0.00009 0.00002 0.00006 -0.00006 -0.00001 0.00001 -0.00011 -0.00004 -0.00008 0.00014 0.00009 0.00021 -0.00009 -0.00014 0.00013 -0.00003 -0.00008 0.00025 -0.00030 -0.00007 0.00010 -0.00001 0.00003 0.00005 -0.00008 0.00003 -0.00007 0.00002 0.00004 -0.00002 -0.00005 0.00022 -0.00016 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00004 0.00001 -0.00020 0.00007 0.00003 0.00042 -0.00001 0.00003 0.00003 0.00022 0.00063 0.00065 0.00063 0.00053 0.00055 0.00053 0.00055 0.00057 0.00055 -0.00049 -0.00041 -0.00076 -0.00068 -0.00045 -0.00037 0.00006 -0.00013 -0.00011 0.00004 -0.00015 -0.00013 0.00014 -0.00005 -0.00003 0.00046 0.00033 0.00044 0.00002 -0.00023 0.00004 0.00015 -0.00010 0.00017 -0.00007 0.00012 -0.00021 -0.00002 0.00004 0.00016 -0.00056 -0.00049 -0.00068 -0.00036 -0.00029 -0.00047 -0.00050 -0.00043 -0.00062 0.00005 0.00008 -0.00004 -0.00001 -0.00004 -0.00001 0.00050 0.00067 0.00059 0.00060 0.00077 0.00068 0.00056 0.00073 0.00065 0.00024 0.00005 0.00032 0.00013 -0.00932 -0.00924 -0.00939 -0.00934 -0.00926 -0.00942 0.00017 -0.00005 -0.00001 -0.00013 0.00003 -0.00000 -0.00004 0.00013 -0.00006 -0.00003 0.00015 0.00001 -0.00008 -0.00028 0.00003 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00012 0.00005 -0.00029 0.00012 0.00016 0.00010 -0.00013 0.00003 -0.00004 0.00004 0.00009 0.00002 0.00006 -0.00006 -0.00001 0.00001 -0.00011 -0.00004 -0.00008 0.00014 0.00009 0.00021 -0.00009 -0.00014 0.00013 -0.00003 -0.00008 0.00025 -0.00030 -0.00007 0.00010 -0.00001 0.00003 0.00005 -0.00008 0.00003 -0.00007 0.00002 0.00004 -0.00002 -0.00005 0.00022 -0.00016 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00004 0.00001 -0.00020 0.00007 0.00003 0.00042 -0.00001 0.00003 0.00003 0.00022 0.00063 0.00065 0.00063 0.00053 0.00055 0.00053 0.00055 0.00057 0.00055 -0.00049 -0.00041 -0.00076 -0.00068 -0.00045 -0.00037 0.00006 -0.00013 -0.00011 0.00004 -0.00015 -0.00013 0.00014 -0.00005 -0.00003 0.00046 0.00033 0.00044 0.00002 -0.00023 0.00004 0.00015 -0.00010 0.00017 -0.00007 0.00012 -0.00021 -0.00002 0.00004 0.00016 -0.00056 -0.00049 -0.00068 -0.00036 -0.00029 -0.00047 -0.00050 -0.00043 -0.00062 0.00005 0.00008 -0.00004 -0.00001 -0.00004 -0.00001 0.00050 0.00067 0.00059 0.00060 0.00077 0.00068 0.00056 0.00073 0.00065 0.00024 0.00005 0.00032 0.00013 -0.00932 -0.00924 -0.00939 -0.00934 -0.00926 -0.00942 2.94014 2.08475 2.07460 2.81397 2.87948 2.08501 3.43589 2.75382 2.69734 3.21609 2.84641 2.08572 3.81671 3.05158 2.07189 2.07501 2.08212 2.08360 2.07239 2.58465 2.06719 4.38752 4.45390 3.98494 2.18004 2.74956 2.07500 2.07512 2.07493 2.54708 2.53900 1.90688 1.91261 1.91881 1.86720 1.97003 1.88705 1.97329 1.91963 1.88970 1.90138 1.93351 1.84182 2.19448 1.99516 2.08956 2.04087 1.90675 1.99850 1.92909 1.75055 1.82248 1.87504 1.96834 1.93119 1.88673 1.89594 1.90464 1.99755 1.89224 1.93599 1.82268 1.92111 1.88781 1.99968 2.30263 1.97837 2.22779 2.02481 2.03017 1.51462 1.58454 1.59514 1.58845 1.91802 1.91827 1.92088 1.90095 1.90436 1.90109 1.62283 1.71882 3.17299 3.18359 3.13668 3.11602 3.13574 3.24606 3.13910 3.11790 -0.42319 -2.55287 1.72599 -2.46375 1.68975 -0.31458 1.74773 -0.38195 -2.38629 1.83629 -1.22284 -2.31298 0.91107 -0.25106 2.97299 -1.22486 0.98202 3.01854 0.91501 3.12189 -1.12478 2.93360 -1.14270 0.89381 2.74680 -1.36332 0.69200 1.34386 -0.73336 -2.87227 -1.70100 2.50496 0.36606 -0.03370 3.14051 3.00636 -0.10261 2.97413 -0.07706 1.22625 -3.03057 -0.96018 -0.96956 1.05680 3.12719 -2.88549 -0.85912 1.21127 -2.52670 0.71924 1.55614 -1.48110 -0.44232 2.80362 -1.83423 2.38275 0.35999 0.29465 -1.77155 2.48888 2.35928 0.29308 -1.72968 -0.07235 3.03654 -3.13226 -0.02338 -0.33276 1.74849 -2.43413 2.70476 -1.49718 0.60339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.015373 0.002452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.547133e-08 def2SVP (5D, 7F) 31 31 31 1.00e+00 60 F 0.000000 1.555763 0.000000 3.235847 3.602967 0.000000 2.569031 1.523740 3.458339 0.000000 3.158773 3.296222 1.457188 2.624741 0.000000 3.236669 2.582512 2.478017 1.506175 1.614973 0.000000 1.103227 2.184033 3.222584 2.592769 2.787598 3.168596 0.000000 2.193417 1.103341 3.577839 2.151846 3.619255 2.785224 3.038442 0.000000 2.777565 2.156191 3.941496 1.103711 2.840908 2.157061 2.396922 3.064784 0.000000 2.686220 3.147588 2.136065 2.622984 1.096377 2.215854 1.991676 3.755825 2.471297 0.000000 1.097833 2.184147 4.253308 3.413106 4.233925 4.283811 1.769066 2.773457 3.501324 3.659181 0.000000 4.225755 4.319163 2.111399 3.418777 1.098043 2.224162 3.732123 4.636004 3.497774 1.787983 5.284018 0.000000 4.222873 3.498007 3.260730 2.128860 2.169957 1.101799 3.993577 3.756533 2.474741 2.764541 5.243219 2.261357 0.000000 3.614082 2.830053 2.492579 2.161167 2.246354 1.102588 3.834536 2.581647 3.080357 3.052807 4.633686 2.827142 1.785213 0.000000 1.489154 2.493875 2.508584 3.419717 3.115590 3.511524 2.170584 2.510062 3.882982 2.977005 2.106984 4.158727 4.586548 3.558222 0.000000 2.185945 3.167209 3.423211 4.336980 4.193067 4.531010 3.005422 3.003012 4.826594 4.048810 2.301116 5.216935 5.622627 4.448520 1.096658 0.000000 2.609697 3.281345 1.427400 3.750496 2.567139 3.257281 2.970072 3.113926 4.307547 2.827839 3.427764 3.444682 4.255916 3.132394 1.367720 2.064542 0.000000 3.529811 4.187892 2.145623 4.754429 3.506958 4.182420 3.987188 3.821611 5.379177 3.859610 4.189574 4.247735 5.148152 3.856037 2.096177 2.287648 1.093916 0.000000 4.413096 2.992398 5.092492 2.019757 4.264996 2.726709 4.556178 3.194996 2.531300 4.483380 5.079328 4.784635 2.689838 2.946778 5.220937 6.014478 5.476749 6.359783 0.000000 5.331262 4.347944 5.831138 2.990581 4.553101 3.482600 4.972366 4.968440 2.592481 4.513478 6.006507 4.698454 2.896240 4.229744 6.339376 7.292117 6.532858 7.548938 2.321765 0.000000 4.588502 3.124936 5.173595 3.125007 4.994835 3.537363 5.220913 2.502153 4.106700 5.430281 5.144255 5.713703 3.973885 3.004257 4.918786 5.396092 5.147083 5.719557 2.356896 4.671257 0.000000 7.597486 6.096302 8.123091 5.280669 7.320403 5.746820 7.784409 6.081609 5.633262 7.645299 8.133875 7.613220 5.352421 5.716807 8.373031 9.064281 8.570528 9.340057 3.261979 4.032114 4.076674 0.000000 6.462202 4.974015 7.021817 4.127944 6.213874 4.637993 6.641568 5.001827 4.516691 6.517112 7.033233 6.565633 4.316048 4.656205 7.242831 7.961170 7.453516 8.253166 2.108720 3.173866 3.190413 1.153628 0.000000 9.036262 7.525899 9.530638 6.734753 8.733299 7.165743 9.229106 7.476681 7.057188 9.076631 9.540158 8.971191 6.713885 7.097356 9.807378 10.472647 9.992585 10.732701 4.716658 5.274406 5.345226 1.455002 2.608621 0.000000 9.567884 8.107248 9.921940 7.159509 9.015417 7.510600 9.646513 8.150852 7.365321 9.345535 10.117898 9.137082 6.918094 7.540668 10.375211 11.113406 10.506315 11.288082 5.183381 5.281092 6.139645 2.100013 3.154385 1.098042 0.000000 9.337395 7.825583 10.158373 7.177661 9.366030 7.793406 9.567532 7.806254 7.454753 9.621299 9.727351 9.687643 7.430989 7.756736 10.193319 10.794612 10.508821 11.261106 5.188506 5.779288 5.735991 2.100240 3.155977 1.098106 1.787003 0.000000 9.485172 7.952688 9.763757 7.214164 9.088494 7.504416 9.755626 7.758675 7.667990 9.539214 10.024680 9.315551 7.078575 7.281886 10.119760 10.747647 10.217606 10.872424 5.212719 6.028873 5.441712 2.102041 3.160166 1.098006 1.789075 1.787027 0.000000 2.738663 1.818215 5.409234 2.755578 5.000461 4.157858 3.289150 2.365866 2.986512 4.675279 2.621863 5.969285 4.862001 4.432167 3.924231 4.271581 4.965127 5.795180 3.375271 4.677310 3.553092 5.916883 4.924453 7.237274 7.890987 7.281366 7.778458 0.000000 3.648341 2.318906 5.759684 2.991914 5.411637 4.245701 4.297254 2.346436 3.530291 5.339622 3.724450 6.328575 4.857789 4.263311 4.558327 4.887763 5.398220 6.138316 2.864927 4.671084 2.508902 4.966759 4.050065 6.237307 7.001829 6.273998 6.675581 1.347858 0.000000 4.915295 5.131560 1.701897 4.817226 2.657512 3.518311 4.913133 4.912099 5.362104 3.552214 5.916042 2.638934 3.971512 3.233500 4.022468 4.754190 2.709772 2.797854 6.112338 6.819617 6.022252 8.820991 7.806181 10.144700 10.484484 10.893174 10.239130 6.948815 7.112703 0.000000 5.149461 5.454022 2.318634 5.480553 3.641376 4.357571 5.377280 5.032875 6.147652 4.425064 6.026933 3.873147 4.994072 3.858241 3.955574 4.403497 2.611165 2.166295 6.782682 7.804177 6.244918 9.472086 8.464261 10.787068 11.232906 11.489924 10.805368 7.223275 7.343867 1.343573 0.000000 0.4354797 0.1657928 0.1510907 1 -2287.23793973 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1549864946. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.15D-14 1.04D-09 XBig12= 7.07D+02 2.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.15D-14 1.04D-09 XBig12= 1.21D+02 2.88D+00. 93 vectors produced by pass 2 Test12= 2.15D-14 1.04D-09 XBig12= 7.72D+00 3.29D-01. 93 vectors produced by pass 3 Test12= 2.15D-14 1.04D-09 XBig12= 1.22D-01 5.79D-02. 93 vectors produced by pass 4 Test12= 2.15D-14 1.04D-09 XBig12= 7.62D-04 3.25D-03. 93 vectors produced by pass 5 Test12= 2.15D-14 1.04D-09 XBig12= 3.40D-06 1.48D-04. 75 vectors produced by pass 6 Test12= 2.15D-14 1.04D-09 XBig12= 1.17D-08 7.30D-06. 17 vectors produced by pass 7 Test12= 2.15D-14 1.04D-09 XBig12= 3.29D-11 5.15D-07. 3 vectors produced by pass 8 Test12= 2.15D-14 1.04D-09 XBig12= 8.21D-14 3.14D-08. 1 vectors produced by pass 9 Test12= 2.15D-14 1.04D-09 XBig12= 2.08D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 654 with 96 vectors. Isotropic polarizability for W= 0.000000 255.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4186S 2022-05-12T20:07:44.000 -10.18956 -10.14333 -10.12052 -10.10953 -10.10501 -10.10352 -10.08584 -10.07758 -10.07053 -10.03399 -9.05921 -9.04800 -7.80493 -7.67698 -7.08242 -7.07596 -7.07540 -7.07217 -7.06412 -7.06384 -6.00091 -5.99392 -5.98929 -5.87369 -5.86798 -5.85898 -3.36709 -2.10455 -2.09367 -2.06705 -0.95919 -0.95346 -0.88984 -0.84882 -0.82767 -0.81366 -0.76347 -0.74947 -0.72160 -0.70895 -0.69634 -0.64354 -0.62131 -0.59425 -0.59021 -0.55752 -0.55340 -0.52472 -0.50592 -0.50572 -0.49845 -0.49445 -0.48864 -0.47787 -0.46506 -0.45466 -0.44122 -0.43202 -0.41653 -0.41119 -0.39534 -0.39321 -0.38444 -0.37033 -0.35513 -0.34912 -0.33851 -0.30904 -0.30144 -0.29241 -0.26934 -0.26839 -0.26150 -0.26021 -0.24536 -0.22687 -0.22140 -0.21646 -0.13602 -0.00940 0.00559 0.02443 0.05162 0.05680 0.05913 0.07722 0.08703 0.09379 0.10064 0.11122 0.11885 0.12788 0.14494 0.14924 0.15565 0.16525 0.17264 0.17418 0.17452 0.18278 0.18898 0.20176 0.21261 0.21819 0.22455 0.23148 0.23661 0.24386 0.25674 0.27722 0.29627 0.32039 0.32257 0.32322 0.34264 0.36184 0.37405 0.38517 0.38780 0.41307 0.43191 0.44803 0.46374 0.47033 0.47299 0.47520 0.48388 0.48738 0.49312 0.50413 0.51145 0.52262 0.52443 0.52714 0.53645 0.54294 0.55521 0.56845 0.57816 0.58488 0.60245 0.60537 0.60883 0.61716 0.62222 0.62398 0.62746 0.64261 0.64979 0.65315 0.65998 0.66635 0.66934 0.67305 0.67354 0.67613 0.68203 0.69096 0.69455 0.69932 0.71007 0.71242 0.72336 0.72702 0.73455 0.74193 0.74648 0.75853 0.76751 0.76855 0.78158 0.78755 0.80381 0.81761 0.82293 0.83572 0.85601 0.86094 0.87678 0.88408 0.88839 0.90462 0.91300 0.92304 0.92928 0.93198 0.94169 0.94776 0.96359 0.96563 0.97634 0.98353 0.98982 1.00780 1.02128 1.04057 1.04240 1.05195 1.06324 1.06438 1.07401 1.08041 1.09819 1.11643 1.12965 1.14149 1.16236 1.17469 1.18299 1.19419 1.20024 1.20608 1.23557 1.25135 1.27725 1.29642 1.30435 1.32285 1.34879 1.36980 1.39003 1.43551 1.45618 1.46201 1.48172 1.49555 1.50347 1.50935 1.50977 1.51643 1.54158 1.56258 1.57215 1.57565 1.60662 1.61355 1.62226 1.65257 1.66455 1.66554 1.68777 1.70827 1.71380 1.72900 1.73171 1.75793 1.76720 1.76773 1.77032 1.77867 1.80296 1.80540 1.82100 1.82990 1.85520 1.87110 1.87401 1.87954 1.88328 1.91200 1.93350 1.94686 1.96524 1.98427 1.99365 2.00051 2.02844 2.03385 2.04082 2.05804 2.07061 2.10373 2.12385 2.12845 2.13801 2.14758 2.17738 2.18027 2.20143 2.23198 2.23572 2.24127 2.25138 2.26285 2.28947 2.31222 2.35454 2.36093 2.36637 2.37478 2.38291 2.40290 2.40633 2.41554 2.43070 2.43681 2.45092 2.45758 2.46435 2.49710 2.52058 2.53591 2.55529 2.58235 2.58373 2.65281 2.66943 2.68414 2.70299 2.74167 2.76606 2.76735 2.77114 2.80007 2.83649 2.86832 2.90176 2.91465 2.92686 2.94114 2.96127 2.99879 3.00503 3.02559 3.16364 3.41741 51.41230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H H H H H C H C H Pd Cl Cl C N C H H H S H S H 0.187186 -0.234293 -0.196611 -0.047154 0.124899 0.039173 0.033082 0.040218 0.024139 0.042869 0.021406 0.036924 0.067246 0.035921 -0.043187 0.050957 0.062546 -0.000445 -0.125739 -0.344750 -0.360056 -0.286716 0.199459 0.086794 0.078380 0.076054 0.075210 -0.011415 0.093459 0.180957 0.093488 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 15 17 19 20 21 22 23 24 28 30 C C C C C C C C Pd Cl Cl C N C S S 0.241675 -0.194075 -0.196611 -0.023015 0.204692 0.142340 0.007769 0.062101 -0.125739 -0.344750 -0.360056 -0.286716 0.199459 0.316437 0.082045 0.274445 0.00000 385.506 -31.418 216.844 -16.409 -0.048 164.583 482.195 -54.641 315.807 -27.962 2.376 249.223 -2.9608 -1.2705 -0.0012 0.0018 0.0026 5.1371 19.9972 24.2536 26.4636 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 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9755 24.2402 26.4586 30.2180 51.6382 61.4600 84.9885 98.7834 115.6996 127.8462 147.5875 169.1883 179.7966 200.6323 209.4770 223.3147 245.2575 249.2502 284.7761 295.1265 306.3353 322.3982 360.0551 362.7195 371.3772 381.2241 424.1357 431.2358 437.3619 441.9868 555.6235 621.3248 699.7942 711.5626 746.2326 790.2872 806.2054 825.6242 866.7937 893.1141 939.8069 966.6524 972.2084 978.0585 1000.5412 1023.2577 1025.3014 1026.3198 1039.7172 1069.3407 1091.9031 1117.1009 1133.7155 1181.0540 1197.1326 1205.5648 1234.5139 1258.5144 1270.7558 1283.1185 1301.3620 1358.2266 1367.1261 1371.0427 1406.3630 1420.9387 1421.4399 1445.8121 1459.6231 1486.9235 1631.9374 2461.0080 2682.1699 2741.7709 3078.4516 3081.2696 3086.6295 3098.4499 3099.3475 3126.1795 3153.8500 3161.8190 3196.5241 3202.3256 3207.5717 3208.8361 3214.0282 1.0564 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