Gaussian 16 GINC-EXP-4-14 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s can nm1140freeze 1 2 at 2.2 and scan 5 6 (took nm1128.com and changed both to p(ch3)2)))) ES64L-G16RevC.01 8-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 (5D, 7F) def2SVP RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq nosymm def2svp mn15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.5911 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,29,28;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHSSCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s1;s29;s30;s30;s30;s28;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=d_35_combo2_sme_scan56_pdconstrained_ts_B.log chk=d_35_combo2_sme_scan56_pdconstrained_ts_B.chk mem=16GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq nosymm def2svp mn15 1/5=1,10=4,11=1,18=20,26=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=2,74=-73,140=1/1,2,3 4//1 5/5=2,38=5/2 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 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 29 4 8 27 5 16 28 6 9 18 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 34 30 31 32 33 35 36 37 1.5442 1.1057 1.5093 1.8139 1.5195 1.0998 1.1019 1.405 1.4537 1.7194 1.4554 1.0995 2.0589 1.0928 1.0945 1.0975 1.0947 1.0974 1.3508 1.0935 2.302 2.369 2.0881 1.1532 1.4545 1.0979 1.098 1.0981 1.8046 1.7985 1.1015 1.098 1.1004 1.0976 1.1003 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 19 20 21 21 21 24 24 25 3 1 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 29 14 29 29 4 8 27 8 27 27 16 28 28 6 9 18 9 18 18 10 11 11 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 34 30 31 32 33 32 33 33 35 36 37 36 37 37 108.9985 111.3863 109.3615 110.4341 106.1871 110.327 112.5365 110.4324 108.5129 110.7598 107.4533 106.9147 125.499 115.657 118.6219 122.5103 111.2867 111.5596 112.4339 90.5606 105.4341 118.3444 115.3471 114.8524 113.0467 116.9661 112.9749 114.224 129.717 115.8583 128.6913 114.792 116.4944 87.6005 91.4084 91.4623 89.739 110.0234 109.8832 109.7853 109.183 109.0469 108.8949 103.6739 99.1557 111.7723 107.6472 111.2463 108.2095 109.2337 108.6247 105.2492 108.9174 112.5887 108.9981 108.9339 111.8932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 23 21 22 20 23 21 20 22 35 35 20 22 35 35 -1 -1 -1 -1 -2 -2 -2 -2 181.1474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2013 180.2446 181.4936 182.9246 184.0345 179.9154 181.7633 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 7 7 7 14 14 14 29 29 29 2 2 7 7 29 29 2 7 14 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 16 2 2 9 9 18 18 2 2 6 6 9 9 1 1 15 15 19 19 19 20 20 20 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 18 18 18 18 18 18 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 6 6 6 6 6 6 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 34 34 34 30 30 30 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 34 34 12 13 12 13 12 13 19 20 19 20 19 20 3 17 3 17 24 25 26 24 25 26 35 36 37 31 32 33 -19.3105 -143.6511 99.466 102.7884 -21.5521 -138.435 -135.0001 100.6593 -16.2236 110.916 -63.6524 -127.8187 57.6129 -10.7363 174.6953 170.2833 52.8118 -66.8724 -71.1963 66.0246 -176.5209 52.9636 -169.8156 -52.3611 169.4089 -53.3703 64.0842 -22.9496 -164.5723 162.5676 20.9449 -23.1191 158.6805 151.2148 -26.9856 145.846 -29.038 170.349 -55.8319 33.5573 167.3763 -73.4188 60.4003 -132.1127 51.9802 102.3118 -73.5953 -11.1798 172.9131 -5.672 172.5025 179.8326 -1.9928 -173.8352 -52.9399 66.479 2.1547 123.05 -117.5311 -169.0437 -52.2928 72.4224 58.9904 177.6872 -63.4138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 37 1.00e+00 60 F Berny optimization. saddle point Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06913 0.00002 0.00050 0.00402 0.00445 0.00600 0.00713 0.00748 0.01136 0.01291 0.01576 0.01981 0.02035 0.02197 0.02291 0.02524 0.02596 0.03048 0.03542 0.03546 0.03584 0.03634 0.03755 0.04406 0.04901 0.04968 0.05104 0.05610 0.05801 0.06469 0.06540 0.06568 0.06923 0.07320 0.07367 0.07644 0.07701 0.08014 0.08701 0.09158 0.09841 0.09911 0.10608 0.10735 0.10766 0.11480 0.11494 0.11605 0.11835 0.12020 0.12065 0.12194 0.12412 0.12848 0.13180 0.13337 0.13891 0.14421 0.14542 0.14680 0.15225 0.15268 0.16077 0.16343 0.19356 0.21139 0.21529 0.22637 0.23373 0.24320 0.26018 0.27260 0.28970 0.30179 0.30748 0.31809 0.33415 0.33865 0.34262 0.34499 0.34828 0.34860 0.35007 0.35336 0.35402 0.35565 0.35687 0.35700 0.35705 0.35750 0.35875 0.35897 0.36239 0.36357 0.36660 0.36783 0.37545 0.37992 0.41958 0.45643 0.54531 0.63023 1.35696 1.74435 2.87504 1.672273431e-15 0.00000000e+00 Linear search 1 2 0.00004243 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.91853 2.08979 2.85248 3.42809 2.87153 2.07827 2.08219 2.65524 2.74694 3.24897 2.74995 2.07783 3.89085 2.06524 2.06849 2.07403 2.06888 2.07379 2.55271 2.06645 4.35004 4.47708 3.94613 2.17928 2.74859 2.07483 2.07500 2.07504 3.40986 3.39859 2.08146 2.07490 2.07941 2.07417 2.07916 2.07386 1.90212 1.94645 1.90806 1.92632 1.85338 1.92503 1.96512 1.92737 1.89341 1.93311 1.87488 1.86602 2.19023 2.01865 2.07061 2.13865 1.94218 1.94618 1.96221 1.58079 1.84071 2.06479 2.01258 2.00452 1.97229 2.04170 1.97171 1.99363 2.26489 2.02116 2.24683 2.00302 2.03296 1.52913 1.59523 1.59712 1.56529 1.91956 1.91772 1.91690 1.90443 1.90426 1.90075 1.80972 1.73078 1.95078 1.87874 1.94175 1.88848 1.90647 1.89593 1.83690 1.90049 1.96519 1.90257 1.90122 1.95312 3.16051 3.16240 3.14436 3.16302 3.19150 3.21179 3.14052 3.17163 -0.33844 -2.50928 1.73422 1.79257 -0.37828 -2.41796 -2.35718 1.75516 -0.28452 1.94307 -1.10349 -2.22313 1.01350 -0.18058 3.05605 2.96898 0.91932 -1.16797 -1.24664 1.14846 -3.08474 0.92104 -2.96704 -0.91707 2.95308 -0.93500 1.11498 -0.39812 -2.86793 2.83759 0.36778 -0.40895 2.76350 2.63598 -0.47476 2.54828 -0.50602 2.97368 -0.97460 0.58606 2.92097 -1.28169 1.05322 -2.30538 0.90741 1.78577 -1.28463 -0.19503 3.01775 -0.10063 3.00966 3.13723 -0.03567 3.12314 -1.05389 1.03385 -0.08827 2.01788 -2.17756 -2.95512 -0.91746 1.25925 1.02607 3.09753 -1.11035 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 2.91853 2.08980 2.85248 3.42809 2.87153 2.07827 2.08219 2.65524 2.74694 3.24897 2.74995 2.07783 3.89085 2.06524 2.06849 2.07403 2.06889 2.07379 2.55271 2.06645 4.35004 4.47708 3.94613 2.17928 2.74859 2.07483 2.07500 2.07504 3.40986 3.39859 2.08146 2.07490 2.07941 2.07417 2.07916 2.07386 1.90212 1.94645 1.90806 1.92632 1.85338 1.92503 1.96512 1.92738 1.89342 1.93311 1.87488 1.86601 2.19023 2.01865 2.07061 2.13865 1.94218 1.94618 1.96222 1.58079 1.84071 2.06478 2.01258 2.00452 1.97229 2.04170 1.97171 1.99363 2.26488 2.02116 2.24683 2.00302 2.03296 1.52913 1.59523 1.59712 1.56529 1.91957 1.91772 1.91689 1.90443 1.90426 1.90075 1.80972 1.73078 1.95079 1.87874 1.94175 1.88848 1.90647 1.89593 1.83690 1.90049 1.96519 1.90257 1.90122 1.95312 3.16051 3.16240 3.14436 3.16302 3.19150 3.21179 3.14052 3.17163 -0.33842 -2.50926 1.73424 1.79258 -0.37826 -2.41794 -2.35716 1.75519 -0.28450 1.94309 -1.10347 -2.22311 1.01352 -0.18056 3.05607 2.96897 0.91931 -1.16797 -1.24666 1.14845 -3.08476 0.92102 -2.96706 -0.91708 2.95306 -0.93502 1.11496 -0.39811 -2.86792 2.83759 0.36778 -0.40897 2.76348 2.63596 -0.47477 2.54828 -0.50603 2.97367 -0.97461 0.58605 2.92096 -1.28170 1.05321 -2.30538 0.90740 1.78577 -1.28463 -0.19504 3.01775 -0.10064 3.00965 3.13722 -0.03567 3.12325 -1.05377 1.03396 -0.08816 2.01800 -2.17745 -2.95513 -0.91748 1.25924 1.02608 3.09753 -1.11034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000277 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.597227e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 29 4 8 27 5 16 28 6 9 18 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 34 30 31 32 33 35 36 37 1.5444 1.1059 1.5095 1.8141 1.5195 1.0998 1.1018 1.4051 1.4536 1.7193 1.4552 1.0995 2.0589 1.0929 1.0946 1.0975 1.0948 1.0974 1.3508 1.0935 2.3019 2.3692 2.0882 1.1532 1.4545 1.098 1.098 1.0981 1.8044 1.7985 1.1015 1.098 1.1004 1.0976 1.1002 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 19 20 21 21 21 24 24 25 3 1 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 29 14 29 29 4 8 27 8 27 27 16 28 28 6 9 18 9 18 18 10 11 11 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 34 30 31 32 33 32 33 33 35 36 37 36 37 37 108.9835 111.5233 109.324 110.3701 106.191 110.2958 112.5932 110.4304 108.4847 110.7593 107.4228 106.9148 125.4907 115.6601 118.6369 122.5357 111.2787 111.508 112.4266 90.5724 105.4652 118.3035 115.3125 114.8507 113.0037 116.981 112.9706 114.2263 129.7685 115.8037 128.7339 114.7644 116.4801 87.6125 91.3998 91.508 89.6844 109.983 109.8773 109.8301 109.1157 109.1059 108.905 103.6892 99.1663 111.7717 107.644 111.2538 108.2022 109.2327 108.6289 105.2466 108.8899 112.597 109.009 108.9319 111.9056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 23 21 22 20 23 20 22 35 35 20 22 35 -1 -1 -1 -1 -2 -2 -2 181.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1924 180.1584 181.2276 182.8592 184.0222 179.9386 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 7 7 7 14 14 14 29 29 29 2 2 7 7 29 29 2 7 14 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 16 2 2 9 9 18 18 2 2 6 6 9 9 1 1 15 15 19 19 19 20 20 20 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 18 18 18 18 18 18 28 28 28 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 6 6 6 6 6 6 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 34 34 34 30 30 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 34 34 12 13 12 13 12 13 19 20 19 20 19 20 3 17 3 17 24 25 26 24 25 26 35 36 37 31 32 -19.3912 -143.7713 99.3634 102.7065 -21.6736 -138.5389 -135.0564 100.5635 -16.3019 111.3295 -63.2254 -127.3758 58.0693 -10.3463 175.0988 170.1099 52.6731 -66.9199 -71.4273 65.8022 -176.7428 52.7715 -169.999 -52.544 169.199 -53.5715 63.8835 -22.8105 -164.3205 162.582 21.072 -23.4311 158.337 151.0303 -27.2016 146.0054 -28.993 170.3791 -55.8405 33.5787 167.3591 -73.4354 60.345 -132.0884 51.9906 102.317 -73.6039 -11.1746 172.9044 -5.7657 172.4406 179.7501 -2.0436 178.9426 -60.3836 59.2351 -5.0576 115.6161 -124.7651 -169.3158 -52.5668 72.1499 58.7897 177.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.544192 0.000000 3.226118 3.505696 0.000000 2.547966 1.519525 3.386599 0.000000 3.228884 3.432057 1.404997 2.822863 0.000000 3.284027 2.608495 2.540667 1.455386 1.874014 0.000000 1.105711 2.172282 3.211478 2.544827 2.795868 3.130514 0.000000 2.186253 1.099756 3.442776 2.168656 3.745754 2.878849 3.020920 0.000000 2.863410 2.175081 4.075002 1.099519 3.209843 2.132706 2.515312 3.083860 0.000000 2.819572 3.360899 2.150849 2.881259 1.092804 2.418641 2.076725 3.939081 2.951456 0.000000 4.300755 4.378554 2.118666 3.506328 1.094546 2.285909 3.786077 4.665530 3.793392 1.843278 0.000000 4.178774 3.537333 3.279244 2.138523 2.287114 1.097504 3.810800 3.914439 2.377709 2.763433 2.216517 0.000000 3.758659 2.975557 2.414299 2.182054 2.310333 1.094676 3.853692 2.824268 3.089242 3.138023 2.630981 1.827764 0.000000 1.509278 2.522337 2.528473 3.461796 3.146237 3.682911 2.160044 2.546736 4.041124 3.019191 4.217125 4.671661 3.816309 0.000000 2.200310 3.234214 3.464310 4.404454 4.214644 4.737652 2.974642 3.115053 4.968572 4.052865 5.269108 5.749594 4.792718 1.097399 0.000000 2.590032 3.230863 1.453703 3.739225 2.541521 3.418195 2.934147 3.052206 4.450829 2.809101 3.467298 4.353195 3.311169 1.350844 2.078982 0.000000 3.523585 4.161822 2.154543 4.761954 3.442657 4.368739 3.953309 3.793241 5.525541 3.789511 4.227015 5.290345 4.076989 2.082878 2.317550 1.093476 0.000000 4.402110 2.974486 4.812782 2.058949 4.387824 2.532993 4.581402 3.070250 2.579373 4.737230 4.759704 2.775206 2.663623 5.176233 6.013969 5.300801 6.173674 0.000000 5.349308 4.242840 6.072855 3.023519 5.153828 3.569757 5.106143 4.824368 2.591581 5.175012 5.317501 3.187131 4.221140 6.463126 7.373458 6.708913 7.723694 2.302016 0.000000 4.577068 3.262149 4.372593 3.176667 4.664959 3.212923 5.158901 2.529742 4.185806 5.304599 5.155231 3.923643 2.534016 4.711837 5.334557 4.593957 5.124570 2.369002 4.667867 0.000000 7.515535 5.996430 7.733102 5.296898 7.424097 5.564260 7.794763 5.818645 5.669704 7.903768 7.578950 5.528618 5.366818 8.207330 8.922941 8.256155 8.971062 3.240824 4.016740 4.013546 0.000000 6.397641 4.894587 6.651446 4.145463 6.312388 4.444413 6.651553 4.773788 4.550082 6.764448 6.519654 4.464712 4.309711 7.108100 7.860310 7.171854 7.931499 2.088073 3.147165 3.150738 1.153229 0.000000 8.938561 7.408793 9.123939 6.749845 8.842094 6.992648 9.239959 7.185146 7.096062 9.345692 8.948800 6.911381 6.746627 9.612966 10.292418 9.648241 10.318928 4.694975 5.268324 5.265591 1.454483 2.607706 0.000000 9.287252 7.754939 9.321925 7.217332 9.195883 7.387240 9.683319 7.379806 7.698537 9.779830 9.320442 7.404673 6.989114 9.821943 10.442449 9.795904 10.368848 5.182943 6.108605 5.261563 2.101093 3.158569 1.097942 0.000000 9.546803 8.048280 9.518835 7.219021 9.139041 7.321617 9.746787 7.888751 7.494654 9.664762 9.119627 7.082500 7.107192 10.226814 10.977215 10.179805 10.872893 5.180813 5.452682 5.932098 2.099412 3.154361 1.098031 1.789809 0.000000 9.251675 7.719913 9.776521 7.156336 9.460625 7.589214 9.569768 7.559095 7.408952 9.869005 9.639618 7.538056 7.439304 10.036925 10.668024 10.206130 10.910380 5.154228 5.513582 5.876402 2.098238 3.152406 1.098097 1.788351 1.786731 0.000000 2.163129 1.101860 4.603855 2.127768 4.446716 3.475037 2.761265 1.768809 2.434793 4.254752 5.359258 4.266184 3.893350 3.352487 3.852342 4.248035 5.133738 3.131564 4.154810 3.701860 5.871682 4.837271 7.227564 7.627069 7.933513 7.384251 0.000000 4.814775 4.789074 1.719373 4.511280 2.649940 3.355217 4.896170 4.444045 5.322111 3.645701 2.714966 3.884662 2.727916 3.990541 4.759683 2.732053 2.842179 5.373782 6.847541 4.479395 7.821549 6.861635 9.098964 9.152564 9.416192 9.894147 5.875261 0.000000 1.813906 2.744451 4.961989 3.966958 4.988356 4.987766 2.372995 3.322856 4.022210 4.409305 6.047288 5.821900 5.482271 2.733167 2.693727 4.063011 4.770731 5.594175 6.323321 5.826359 8.477900 7.428025 9.834963 10.202438 10.539581 9.969777 2.610303 6.540136 0.000000 2.750114 4.146963 5.288215 5.121057 5.289861 5.862249 2.793046 4.747221 5.041477 4.507915 6.290135 6.602573 6.428352 3.173175 2.993375 4.346536 4.921681 6.999158 7.516649 7.251235 10.050703 8.957351 11.446233 11.838055 12.084791 11.628562 4.260071 6.943095 1.798521 0.000000 2.931613 4.426368 4.896388 5.424135 5.129285 5.945554 3.067500 4.841880 5.513171 4.454652 6.125484 6.745546 6.381303 2.792690 2.429447 3.814218 4.199161 7.332111 8.068512 7.293070 10.421943 9.315994 11.830002 12.147928 12.467591 12.092533 4.752774 6.465883 2.432586 1.101459 0.000000 3.728616 5.013438 6.365687 6.059321 6.385770 6.897139 3.830490 5.586679 5.927729 5.588131 7.382214 7.632725 7.462453 4.154034 3.791899 5.358901 5.847543 7.855889 8.306148 8.113349 10.809844 9.747589 12.172850 12.568600 12.850693 12.279912 4.951041 8.001652 2.374355 1.097986 1.781751 0.000000 2.965560 4.349602 5.270383 5.025007 5.009717 5.693907 2.577102 5.117778 4.754332 4.078949 5.913766 6.283118 6.401695 3.572164 3.681178 4.586531 5.282292 6.987135 7.210191 7.528283 10.110592 8.996533 11.526050 11.997564 12.083068 11.723499 4.510876 6.975148 2.424842 1.100382 1.795157 1.785536 0.000000 5.088315 4.897330 2.771247 5.031050 3.992515 4.210694 5.538047 4.182392 6.029618 4.886512 4.339864 4.981140 3.332376 4.072723 4.539627 2.978138 2.691002 5.601779 7.503297 3.975873 7.723436 6.856470 8.913300 8.779527 9.381771 9.685334 5.886916 1.804603 6.607415 7.235593 6.701099 8.202881 7.531391 0.000000 6.131273 5.811477 3.692548 5.813290 4.795204 4.886724 6.558627 5.054490 6.823256 5.770244 4.952046 5.525312 3.904785 5.165499 5.620817 4.061794 3.735537 6.093173 8.028731 4.345814 7.839995 7.083662 8.919852 8.690106 9.330533 9.766228 6.770320 2.345901 7.664426 8.331166 7.796023 9.298510 8.613121 1.097599 0.000000 4.573422 4.132943 2.888044 4.360601 3.977702 3.760120 5.152494 3.297201 5.422707 4.814817 4.470442 4.633496 2.840445 3.757531 4.236674 2.949091 2.910782 4.760727 6.803612 2.960918 6.835983 5.969393 8.035734 7.904812 8.581723 8.754197 5.042346 2.398904 6.034652 6.907523 6.501440 7.848061 7.259081 1.100300 1.789323 0.000000 5.209338 5.274897 3.118627 5.650462 4.486586 4.966175 5.725453 4.552658 6.619499 5.242059 4.944353 5.806817 4.206019 3.961522 4.193587 2.892770 2.222458 6.429390 8.322578 4.764409 8.650395 7.767835 9.847062 9.691367 10.369299 10.574476 6.243875 2.445889 6.562429 7.026773 6.360475 7.934239 7.416716 1.097434 1.786275 1.820860 0.000000 0.3003836 0.1463200 0.1181752 -10.14967 -10.12316 -10.11377 -10.10547 -10.10215 -10.09666 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0.24749 0.25928 0.27277 0.29062 0.29220 0.33126 0.33340 0.33668 0.35577 0.36919 0.37705 0.39048 0.41373 0.41654 0.42234 0.43218 0.43854 0.45126 0.45484 0.46290 0.47099 0.47474 0.47719 0.48215 0.48840 0.49930 0.50883 0.51862 0.52363 0.53258 0.53756 0.53973 0.55107 0.56349 0.57074 0.58928 0.59764 0.61036 0.61474 0.61764 0.62451 0.63258 0.64013 0.64391 0.65327 0.66050 0.66127 0.66374 0.66524 0.66558 0.66924 0.67392 0.67596 0.68157 0.68802 0.69351 0.69986 0.70218 0.70814 0.70850 0.71628 0.71744 0.72361 0.72915 0.73430 0.73691 0.73963 0.74306 0.74619 0.76025 0.76199 0.77417 0.77658 0.78294 0.78922 0.80357 0.81927 0.83304 0.84437 0.85116 0.86041 0.87060 0.87400 0.88547 0.89768 0.90418 0.91030 0.91511 0.91882 0.92403 0.92651 0.93520 0.94035 0.94867 0.96424 0.97145 0.98589 0.99560 1.00776 1.02010 1.03233 1.03729 1.05242 1.05518 1.06701 1.08044 1.08495 1.11248 1.12875 1.13785 1.14315 1.16066 1.16502 1.17808 1.18196 1.19369 1.20383 1.22787 1.23976 1.24980 1.25699 1.26418 1.28309 1.29839 1.30471 1.31405 1.32493 1.34603 1.36529 1.37396 1.42695 1.43213 1.45754 1.46921 1.49665 1.50136 1.50989 1.51568 1.52507 1.53310 1.55108 1.55969 1.56553 1.59182 1.60101 1.60907 1.62386 1.63191 1.65436 1.67977 1.69900 1.71583 1.72064 1.72714 1.74422 1.74772 1.75834 1.75860 1.76273 1.77060 1.78048 1.79080 1.80494 1.81751 1.82779 1.84177 1.84682 1.86634 1.87222 1.87387 1.88014 1.89251 1.91631 1.92032 1.92517 1.93851 1.94691 1.96183 1.96437 1.96782 1.98175 2.01145 2.01577 2.02413 2.02888 2.04817 2.06772 2.07883 2.08156 2.09312 2.11991 2.13750 2.14590 2.16306 2.17705 2.19169 2.20421 2.22243 2.22438 2.23894 2.27037 2.27840 2.29003 2.31286 2.32440 2.33974 2.35524 2.35739 2.36415 2.37204 2.38284 2.38477 2.38952 2.39076 2.40137 2.41248 2.42500 2.42811 2.45031 2.45772 2.47234 2.48588 2.50642 2.50957 2.55913 2.57467 2.58207 2.63350 2.64394 2.65072 2.67797 2.68698 2.73127 2.75127 2.75689 2.75805 2.78191 2.80951 2.82107 2.82845 2.84925 2.85118 2.87327 2.88808 2.89260 2.91621 2.93181 2.96956 2.97836 2.98661 2.99377 3.03410 3.18471 3.40739 51.40662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H S S C H H H C H H H -0.197790 0.198519 -0.181940 -0.142876 0.084955 0.048557 0.044335 0.004520 0.038773 0.040940 0.043095 0.080163 0.029571 0.043247 0.030016 0.070165 0.002806 -0.105166 -0.313432 -0.342451 -0.278853 0.200822 0.085874 0.079765 0.079928 0.080697 0.042712 0.065874 -0.038052 -0.094729 0.041366 0.066544 0.057072 -0.108141 0.083261 0.087318 0.072533 -0.00000 2.8661 -4.6770 -0.2582 5.4914 -93.0157 -149.9047 -155.2354 6.0478 13.9268 -3.4663 39.7029 -17.1861 -22.5168 6.0478 13.9268 -3.4663 -359.1062 -61.7840 37.5361 18.2513 -24.2567 -84.0000 -38.7334 -6.6083 -7.9471 25.4741 -5189.6362 -3062.9370 -1315.0526 252.9490 314.0890 -39.1444 207.7386 36.4021 172.9648 -1689.8935 -1425.5161 -798.7363 60.9231 -16.0036 2.5483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.5911 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,29,28;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHSSCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s1;s29;s30;s30;s30;s28;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544419 0.000000 3.228126 3.504510 0.000000 2.549017 1.519548 3.387135 0.000000 3.233946 3.433441 1.405090 2.824607 0.000000 3.287566 2.608680 2.543861 1.455211 1.876338 0.000000 1.105872 2.172406 3.217810 2.546351 2.805374 3.136419 0.000000 2.186441 1.099773 3.439299 2.168683 3.744630 2.878016 3.021516 0.000000 2.862697 2.175017 4.074949 1.099540 3.211483 2.132480 2.513709 3.084028 0.000000 2.826692 3.364682 2.150544 2.883934 1.092879 2.420608 2.088011 3.940631 2.953384 0.000000 4.306311 4.380628 2.118394 3.509598 1.094599 2.289025 3.796519 4.664388 3.797748 1.843367 0.000000 4.181619 3.537105 3.283782 2.137872 2.290259 1.097529 3.815824 3.913632 2.376815 2.764598 2.222451 0.000000 3.763506 2.976192 2.419224 2.182171 2.312275 1.094807 3.860982 2.823809 3.089271 3.140236 2.631860 1.827847 0.000000 1.509468 2.524738 2.528836 3.464071 3.147644 3.687401 2.159524 2.550504 4.040455 3.020277 4.218216 4.675261 3.824177 0.000000 2.200509 3.239490 3.464005 4.408600 4.215279 4.743268 2.972132 3.123408 4.969110 4.052756 5.269108 5.753996 4.802383 1.097400 0.000000 2.590743 3.231559 1.453616 3.741032 2.541429 3.422771 2.936602 3.052910 4.450294 2.807934 3.466582 4.357659 3.319527 1.350835 2.078363 0.000000 3.523941 4.163627 2.154177 4.764932 3.441681 4.374402 3.954794 3.795932 5.525715 3.786877 4.224862 5.296012 4.087304 2.082747 2.316391 1.093520 0.000000 4.402352 2.973624 4.815251 2.058950 4.390154 2.533135 4.582173 3.070681 2.579847 4.739782 4.763641 2.775122 2.663404 5.180575 6.021323 5.305560 6.181006 0.000000 5.348867 4.242464 6.075729 3.023797 5.157148 3.570143 5.105291 4.825054 2.592534 5.177625 5.324180 3.186983 4.221003 6.464889 7.376939 6.711703 7.728149 2.301945 0.000000 4.578318 3.261043 4.374486 3.176563 4.666021 3.213105 5.161600 2.529173 4.185956 5.306868 5.155925 3.924127 2.534210 4.719192 5.346414 4.601206 5.135813 2.369166 4.667982 0.000000 7.515670 5.995890 7.733225 5.297353 7.424393 5.562646 7.795739 5.818411 5.672335 7.905312 7.580228 5.527277 5.362780 8.211473 8.931194 8.259835 8.977868 3.241044 4.020710 4.009432 0.000000 6.397729 4.893860 6.653491 4.145678 6.314015 4.443872 6.652231 4.774199 4.551429 6.766562 6.522616 4.464173 4.307929 7.112902 7.868926 7.176969 7.939911 2.088204 3.148420 3.149450 1.153225 0.000000 8.938686 7.408341 9.121754 6.750566 8.840951 6.990004 9.241314 7.183991 7.100137 9.346686 8.948288 6.909397 6.740281 9.616115 10.299863 9.650001 10.323405 4.695287 5.275171 5.258550 1.454490 2.607713 0.000000 9.261857 7.726696 9.335629 7.209394 9.213893 7.400395 9.667514 7.351062 7.691463 9.790837 9.352863 7.431107 7.005101 9.808190 10.424717 9.797101 10.374498 5.178344 6.113693 5.249628 2.100605 3.157393 1.097955 0.000000 9.547577 8.047992 9.482176 7.223250 9.117736 7.303473 9.755547 7.871911 7.519972 9.658553 9.095299 7.071179 7.066190 10.212007 10.965198 10.149815 10.835816 5.182627 5.508275 5.879876 2.099354 3.154579 1.098044 1.789083 0.000000 9.277017 7.747561 9.790725 7.162465 9.458921 7.585165 9.581394 7.600802 7.404074 9.866468 9.627845 7.515934 7.443225 10.074218 10.719578 10.238487 10.953089 5.158018 5.475296 5.917501 2.098782 3.153365 1.098066 1.788993 1.786829 0.000000 2.162951 1.101848 4.602820 2.127379 4.448807 3.474501 2.760326 1.768814 2.435458 4.259891 5.362274 4.265123 3.892489 3.354656 3.857808 4.248584 5.135283 3.127982 4.152934 3.697736 5.869278 4.833807 7.226212 7.581820 7.946490 7.414106 0.000000 4.815021 4.785426 1.719279 4.510869 2.649978 3.357716 4.901964 4.436903 5.322332 3.645562 2.714908 3.890797 2.730726 3.990176 4.758821 2.732108 2.842798 5.375627 6.851628 4.478144 7.819609 6.862779 9.093238 9.180253 9.354965 9.906924 5.871151 0.000000 1.814065 2.744133 4.964258 3.967766 4.995103 4.990903 2.373301 3.321643 4.022778 4.419693 6.054990 5.824753 5.485659 2.732941 2.692461 4.063271 4.769820 5.591607 6.321497 5.823593 8.474782 7.424440 9.832418 10.153964 10.551246 10.000258 2.609376 6.539472 0.000000 2.750403 4.146723 5.295191 5.121431 5.299442 5.867153 2.792209 4.747611 5.039299 4.519358 6.300883 6.606759 6.435158 3.173651 2.989434 4.349999 4.923592 6.997163 7.512647 7.252020 10.048163 8.954478 11.444156 11.798686 12.096009 11.651516 4.258305 6.949049 1.798456 0.000000 2.930025 4.425597 4.900435 5.422784 5.134000 5.948173 3.063267 4.842746 5.508312 4.459463 6.130612 6.747008 6.387123 2.791468 2.424121 3.815817 4.199800 7.330487 8.063525 7.295754 10.420457 9.314365 11.828600 12.115739 12.467834 12.120811 4.751446 6.469828 2.432521 1.101464 0.000000 3.728788 5.013162 6.371529 6.060319 6.395620 6.902175 3.830649 5.586025 5.927433 5.600673 7.393651 7.637587 7.468509 4.153006 3.785850 5.360491 5.846859 7.853554 8.303297 8.112164 10.806522 9.743872 12.170131 12.519829 12.866820 12.305740 4.949609 8.005863 2.374256 1.097992 1.781677 0.000000 2.967934 4.350128 5.283676 5.026476 5.025084 5.701884 2.578699 5.119499 4.752013 4.095760 5.931004 6.290216 6.411935 3.575876 3.679656 4.595027 5.289329 6.985650 7.205225 7.531021 10.108271 8.993834 11.524367 11.965640 12.100490 11.734019 4.508284 6.988519 2.424878 1.100377 1.795146 1.785584 0.000000 5.086109 4.893689 2.771316 5.032540 3.993512 4.216233 5.540925 4.175947 6.030963 4.886822 4.341071 4.989969 3.340621 4.071545 4.538448 2.978406 2.693299 5.607784 7.510112 3.980447 7.726701 6.862973 8.912222 8.800800 9.313866 9.724858 5.881931 1.804418 6.601518 7.235865 6.701067 8.199897 7.538657 0.000000 6.130122 5.809403 3.692969 5.817169 4.797203 4.894352 6.562941 5.049318 6.827467 5.771513 4.954427 5.537212 3.914264 5.164668 5.619552 4.061914 3.736499 6.102631 8.039841 4.352209 7.846894 7.094212 8.921643 8.725281 9.253198 9.809139 6.766802 2.345701 7.658975 8.331636 7.795812 9.295463 8.621080 1.097601 0.000000 4.572716 4.130629 2.890005 4.363458 3.980597 3.766747 5.156455 3.291983 5.425434 4.817609 4.473349 4.642640 2.849867 3.759608 4.239883 2.952869 2.917509 4.767346 6.810733 2.966273 6.839003 5.975800 8.034401 7.915742 8.517973 8.799336 5.038178 2.398322 6.029464 6.908250 6.502657 7.845454 7.265834 1.100245 1.789401 0.000000 5.203484 5.268816 3.116398 5.649281 4.484950 4.969490 5.724143 4.544958 6.617339 5.239127 4.943040 5.812997 4.213084 3.956528 4.188119 2.889647 2.221504 6.433494 8.326297 4.769563 8.653312 7.773394 9.846156 9.705707 10.303247 10.620011 6.236473 2.445834 6.552651 7.023115 6.357042 7.926872 7.420102 1.097439 1.786259 1.820951 0.000000 0.3000974 0.1463182 0.1181552 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. CalDSu exits because no D1Ps are significant. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 1.35D-01 9.49D-02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 2.03D-02 3.68D-02. 108 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 4.83D-04 4.25D-03. 108 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 4.19D-06 3.04D-04. 108 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 2.47D-08 2.11D-05. 108 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 1.11D-10 1.25D-06. 84 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 3.29D-13 5.19D-08. 18 vectors produced by pass 7 Test12= 2.63D-14 1.00D-09 XBig12= 8.25D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 750 with 114 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 30 31 32 33 34 35 36 37 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 6 1 1 1 1 16 16 6 1 1 1 6 1 1 1 0.000063632 -0.000000284 -0.000179021 -0.000152779 0.000125994 0.000018943 0.000244217 -0.000137359 -0.000190823 -0.000241581 -0.000062215 -0.000017587 -0.000116284 0.000061416 0.000202359 0.000175211 0.000020302 0.000046663 0.000025824 0.000007023 -0.000018600 -0.000005243 -0.000023326 -0.000011366 0.000050077 0.000000672 0.000015031 0.000043888 -0.000034024 0.000046062 0.000208359 -0.000074871 0.000045013 -0.000154355 0.000038524 -0.000103432 -0.000209874 0.000002618 -0.000016961 0.000064289 0.000084391 0.000123603 0.000001908 -0.000030682 -0.000003332 0.000004499 -0.000085575 0.000118048 -0.000027034 -0.000015587 -0.000009077 0.000021653 0.000106740 -0.000037241 -0.000008251 0.000014172 0.000005185 0.000028581 -0.000009478 -0.000031480 -0.000013912 0.000010830 0.000035746 -0.000023771 -0.000017315 -0.000017531 0.000001178 0.000067729 -0.000067936 0.000013123 -0.000034548 0.000050636 0.000001023 -0.000037462 -0.000014294 -0.000016023 0.000010196 0.000013581 -0.000011014 0.000003932 0.000026981 -0.000032093 0.000047138 -0.000063923 0.000014158 -0.000008716 -0.000011941 -0.000006881 -0.000016025 -0.000007825 0.000002371 0.000004942 0.000008471 0.000002518 -0.000005787 -0.000006632 -0.000000593 0.000007248 -0.000001243 0.000053616 -0.000001537 -0.000008856 0.000004250 -0.000005011 0.000013823 -0.000016311 -0.000001173 0.000047394 0.000011624 -0.000012888 0.000001565 0.000244217 0.000072554 6 -2365.67242474 PT20224.600S Sun May 8 20:56:40 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 23 28 29 30 34 C C C C C C C C Pd Cl Cl C N C S S C C -0.153455 0.245750 -0.181940 -0.104103 0.168990 0.158291 0.073263 0.072971 -0.105166 -0.313432 -0.342451 -0.278853 0.200822 0.326264 0.065874 -0.038052 0.070253 0.134971 -0.00000 -10.14953 -10.12321 -10.11381 -10.10532 -10.10217 -10.09667 -10.09449 -10.09405 -10.09066 -10.08140 -10.04802 -10.04776 -9.07161 -9.06557 -7.76002 -7.70250 -7.09517 -7.09024 -7.08818 -7.08761 -7.08137 -7.08110 -5.95629 -5.94953 -5.94360 -5.89996 -5.89394 -5.88301 -3.38920 -2.12544 -2.11760 -2.08839 -0.96677 -0.93010 -0.88314 -0.83467 -0.82850 -0.82353 -0.80440 -0.75652 -0.73468 -0.72768 -0.72554 -0.69709 -0.66803 -0.62526 -0.60086 -0.58335 -0.56804 -0.55725 -0.53537 -0.51546 -0.51533 -0.50735 -0.50664 -0.50544 -0.49863 -0.48243 -0.47919 -0.47050 -0.46341 -0.45753 -0.44203 -0.43924 -0.41819 -0.40897 -0.40864 -0.40601 -0.39229 -0.37711 -0.37572 -0.36692 -0.35381 -0.34564 -0.32728 -0.32058 -0.31916 -0.30035 -0.28519 -0.28296 -0.27444 -0.26539 -0.26445 -0.24388 -0.23740 -0.23269 -0.10362 -0.00709 0.02544 0.03877 0.04742 0.04987 0.06305 0.07666 0.07934 0.08419 0.09405 0.10150 0.11088 0.11613 0.12549 0.12968 0.13827 0.14518 0.14658 0.15340 0.15706 0.16402 0.16582 0.16993 0.17706 0.18555 0.18992 0.19927 0.21073 0.21513 0.21916 0.22010 0.22365 0.23610 0.24759 0.25919 0.27306 0.29047 0.29238 0.33118 0.33348 0.33661 0.35568 0.36906 0.37709 0.39022 0.41365 0.41638 0.42228 0.43208 0.43839 0.45122 0.45496 0.46280 0.47111 0.47460 0.47732 0.48194 0.48818 0.49916 0.50891 0.51873 0.52362 0.53266 0.53747 0.53979 0.55099 0.56349 0.57075 0.58931 0.59767 0.61028 0.61470 0.61764 0.62455 0.63250 0.64012 0.64389 0.65315 0.66044 0.66136 0.66376 0.66516 0.66560 0.66935 0.67378 0.67581 0.68159 0.68804 0.69364 0.69984 0.70217 0.70815 0.70840 0.71635 0.71748 0.72352 0.72916 0.73429 0.73685 0.73936 0.74291 0.74608 0.76017 0.76202 0.77440 0.77645 0.78302 0.78930 0.80373 0.81905 0.83269 0.84383 0.85098 0.86048 0.87056 0.87387 0.88549 0.89755 0.90412 0.91022 0.91510 0.91858 0.92391 0.92643 0.93505 0.94038 0.94838 0.96389 0.97151 0.98577 0.99557 1.00758 1.02011 1.03230 1.03705 1.05233 1.05480 1.06687 1.08055 1.08498 1.11263 1.12842 1.13797 1.14336 1.16083 1.16511 1.17783 1.18195 1.19316 1.20370 1.22808 1.24016 1.24931 1.25689 1.26415 1.28279 1.29818 1.30499 1.31383 1.32444 1.34582 1.36526 1.37307 1.42596 1.43195 1.45775 1.46897 1.49647 1.50133 1.50950 1.51572 1.52520 1.53271 1.55145 1.55995 1.56596 1.59134 1.60041 1.60953 1.62313 1.63179 1.65446 1.67967 1.69857 1.71559 1.72040 1.72714 1.74432 1.74779 1.75838 1.75846 1.76249 1.77056 1.78029 1.79060 1.80485 1.81760 1.82741 1.84190 1.84703 1.86634 1.87251 1.87377 1.88036 1.89252 1.91624 1.92048 1.92536 1.93874 1.94680 1.96218 1.96449 1.96798 1.98192 2.01151 2.01594 2.02374 2.02884 2.04810 2.06773 2.07864 2.08160 2.09297 2.11988 2.13743 2.14565 2.16268 2.17655 2.19133 2.20427 2.22175 2.22439 2.23863 2.27015 2.27802 2.28993 2.31282 2.32441 2.34002 2.35535 2.35736 2.36421 2.37192 2.38280 2.38470 2.38954 2.39072 2.40139 2.41236 2.42499 2.42796 2.45004 2.45800 2.47233 2.48568 2.50627 2.50927 2.55942 2.57463 2.58166 2.63346 2.64398 2.65072 2.67786 2.68687 2.73104 2.75154 2.75678 2.75807 2.78199 2.80934 2.82107 2.82836 2.84910 2.85103 2.87301 2.88778 2.89282 2.91615 2.93139 2.96930 2.97832 2.98662 2.99363 3.03408 3.18450 3.40730 51.40655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H S S C H H H C H H H -0.196818 0.197939 -0.181365 -0.143167 0.084042 0.049339 0.044361 0.004328 0.038677 0.040909 0.043224 0.080166 0.029755 0.043107 0.029849 0.069369 0.003043 -0.105166 -0.313180 -0.342599 -0.278790 0.200839 0.085867 0.080020 0.079463 0.080952 0.042949 0.065730 -0.038203 -0.094722 0.041186 0.066518 0.057199 -0.107814 0.083185 0.087350 0.072457 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 418.629 -52.414 352.753 8.215 6.322 273.439 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8605 -4.6999 -0.2499 5.5076 -93.0030 -149.9332 -155.2208 6.1236 13.9096 -3.4716 39.7160 -17.2142 -22.5018 6.1236 13.9096 -3.4716 -358.6867 -62.3348 37.6727 18.5936 -24.7648 -83.8930 -38.7211 -7.0801 -7.9397 25.3900 -5188.2782 -3064.9024 -1316.8276 256.0303 315.3031 -37.0533 208.7290 38.4463 175.6409 -1688.8735 -1426.7080 -799.4893 60.3553 -16.5237 5.1606 0 -2365.6724247 5.13E-9 8.418E-7 29.5278902,-12.7983504,-16.7295398,4.5527208,10.3414352,-2.5810453 C01 [X(C12H19Cl2N1Pd1S2)] 1.1254081 -1.8490754 -0.0983341 0.000000476 -0.000000716 -0.000000060 0.000000414 -0.000000144 -0.000000010 -0.000000532 -0.000000659 0.000000021 0.000000355 0.000000177 -0.000000077 -0.000000231 -0.000000544 0.000000012 -0.000000081 0.000000129 0.000000012 0.000000638 -0.000000718 0.000000101 0.000000132 -0.000000087 0.000000054 0.000000665 0.000000224 -0.000000002 0.000000106 -0.000000645 0.000000038 -0.000000416 -0.000000344 0.000000026 -0.000000122 0.000000370 -0.000000009 -0.000000492 0.000000219 0.000000003 0.000000136 -0.000001110 0.000000111 0.000000096 -0.000001259 0.000000079 -0.000000368 -0.000000978 0.000000064 -0.000000711 -0.000001172 0.000000114 0.000000161 0.000000935 -0.000000076 0.000000753 0.000001158 -0.000000081 -0.000000446 0.000000634 -0.000000018 -0.000000044 0.000002128 -0.000000175 0.000000086 0.000001648 -0.000000128 -0.000000012 0.000002109 -0.000000062 -0.000000393 0.000002664 -0.000000313 -0.000000298 0.000002981 -0.000000134 0.000000371 0.000002710 -0.000000099 0.000000773 -0.000000011 -0.000000032 -0.000001149 -0.000000492 0.000000032 0.000001025 -0.000000889 0.000000034 0.000001151 -0.000001524 0.000000054 0.000000814 -0.000001751 0.000000090 0.000001445 -0.000001692 0.000000074 0.000001235 -0.000001447 0.000000110 -0.000001355 -0.000000480 0.000000036 -0.000001709 -0.000000292 0.000000050 -0.000001060 -0.000000278 0.000000061 -0.000001414 -0.000000857 0.000000097 399.5911 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,29,28;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHSSCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s1;s29;s30;s30;s30;s28;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-4-14 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s can nm1140 freeze 1 2 at 2.2 and scan 5 6 (took nm1128.com andchanged both to p(ch3)2)))) 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 0 0 0 0 0 0 399.5911 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,29,28;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHSSCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s3;s1;s29;s30;s30;s30;s28;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-73,116=1,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 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=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,30=1/3 99//99 min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "d_35_combo2_sme_scan56_pdconstrained_ts_B.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 29 4 8 27 5 16 28 6 9 18 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 34 30 31 32 33 35 36 37 1.5444 1.1059 1.5095 1.8141 1.5195 1.0998 1.1018 1.4051 1.4536 1.7193 1.4552 1.0995 2.0589 1.0929 1.0946 1.0975 1.0948 1.0974 1.3508 1.0935 2.3019 2.3692 2.0882 1.1532 1.4545 1.098 1.098 1.0981 1.8044 1.7985 1.1015 1.098 1.1004 1.0976 1.1002 1.0974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 19 20 21 21 21 24 24 25 3 1 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 29 14 29 29 4 8 27 8 27 27 16 28 28 6 9 18 9 18 18 10 11 11 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 34 30 31 32 33 32 33 33 35 36 37 36 37 37 108.9835 111.5233 109.324 110.3701 106.191 110.2958 112.5932 110.4304 108.4847 110.7593 107.4228 106.9148 125.4907 115.6601 118.6369 122.5357 111.2787 111.508 112.4266 90.5724 105.4652 118.3035 115.3125 114.8507 113.0037 116.981 112.9706 114.2263 129.7685 115.8037 128.7339 114.7644 116.4801 87.6125 91.3998 91.508 89.6844 109.983 109.8773 109.8301 109.1157 109.1059 108.905 103.6892 99.1663 111.7717 107.644 111.2538 108.2022 109.2327 108.6289 105.2466 108.8899 112.597 109.009 108.9319 111.9056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 23 21 22 20 23 21 20 22 35 35 20 22 35 35 -1 -1 -1 -1 -2 -2 -2 -2 181.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1924 180.1584 181.2276 182.8592 184.0222 179.9386 181.7208 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 7 7 7 14 14 14 29 29 29 2 2 7 7 29 29 2 7 14 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 16 2 2 9 9 18 18 2 2 6 6 9 9 1 1 15 15 19 19 19 20 20 20 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 18 18 18 18 18 18 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 6 6 6 6 6 6 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 34 34 34 30 30 30 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 34 34 12 13 12 13 12 13 19 20 19 20 19 20 3 17 3 17 24 25 26 24 25 26 35 36 37 31 32 33 -19.3912 -143.7713 99.3634 102.7065 -21.6736 -138.5389 -135.0564 100.5635 -16.3019 111.3295 -63.2254 -127.3758 58.0693 -10.3463 175.0988 170.1099 52.6731 -66.9199 -71.4273 65.8022 -176.7428 52.7715 -169.999 -52.544 169.199 -53.5715 63.8835 -22.8105 -164.3205 162.582 21.072 -23.4311 158.337 151.0303 -27.2016 146.0054 -28.993 170.3791 -55.8405 33.5787 167.3591 -73.4354 60.345 -132.0884 51.9906 102.317 -73.6039 -11.1746 172.9044 -5.7657 172.4406 179.7501 -2.0436 178.9426 -60.3836 59.2351 -5.0576 115.6161 -124.7651 -169.3158 -52.5668 72.1499 58.7897 177.4753 -63.6181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.07050 0.00001 0.00051 0.00403 0.00440 0.00599 0.00719 0.00759 0.01145 0.01299 0.01490 0.01963 0.02027 0.02066 0.02277 0.02518 0.02594 0.03048 0.03537 0.03546 0.03575 0.03625 0.03751 0.04395 0.04570 0.04882 0.05094 0.05613 0.05814 0.06345 0.06469 0.06559 0.06939 0.07321 0.07365 0.07644 0.07699 0.08014 0.08693 0.09116 0.09800 0.09908 0.10600 0.10736 0.10768 0.11489 0.11516 0.11632 0.11846 0.12023 0.12069 0.12191 0.12419 0.12857 0.13178 0.13350 0.13894 0.14412 0.14478 0.14673 0.15218 0.15250 0.16080 0.16346 0.19312 0.21129 0.21530 0.22623 0.23372 0.24312 0.25992 0.27245 0.28952 0.30153 0.30735 0.31718 0.33384 0.33848 0.34262 0.34499 0.34824 0.34859 0.35019 0.35337 0.35398 0.35564 0.35677 0.35700 0.35702 0.35749 0.35874 0.35895 0.36231 0.36343 0.36629 0.36771 0.37543 0.37993 0.41918 0.45522 0.54469 0.62973 1.35698 1.73010 2.84342 D39 D31 D43 D40 D29 1 -0.31293 0.29307 -0.29040 0.25760 0.25556 R11 A20 R8 D28 A26 Angle between quadratic step and forces= 85.79 degrees. 1 2 0.00002745 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.91853 2.08979 2.85248 3.42809 2.87153 2.07827 2.08219 2.65524 2.74694 3.24897 2.74995 2.07783 3.89085 2.06524 2.06849 2.07403 2.06888 2.07379 2.55271 2.06645 4.35004 4.47708 3.94613 2.17928 2.74859 2.07483 2.07500 2.07504 3.40986 3.39859 2.08146 2.07490 2.07941 2.07417 2.07916 2.07386 1.90212 1.94645 1.90806 1.92632 1.85338 1.92503 1.96512 1.92737 1.89341 1.93311 1.87488 1.86602 2.19023 2.01865 2.07061 2.13865 1.94218 1.94618 1.96221 1.58079 1.84071 2.06479 2.01258 2.00452 1.97229 2.04170 1.97171 1.99363 2.26489 2.02116 2.24683 2.00302 2.03296 1.52913 1.59523 1.59712 1.56529 1.91956 1.91772 1.91690 1.90443 1.90426 1.90075 1.80972 1.73078 1.95078 1.87874 1.94175 1.88848 1.90647 1.89593 1.83690 1.90049 1.96519 1.90257 1.90122 1.95312 3.16051 3.16240 3.14436 3.16302 3.19150 3.21179 3.14052 3.17163 -0.33844 -2.50928 1.73422 1.79257 -0.37828 -2.41796 -2.35718 1.75516 -0.28452 1.94307 -1.10349 -2.22313 1.01350 -0.18058 3.05605 2.96898 0.91932 -1.16797 -1.24664 1.14846 -3.08474 0.92104 -2.96704 -0.91707 2.95308 -0.93500 1.11498 -0.39812 -2.86793 2.83759 0.36778 -0.40895 2.76350 2.63598 -0.47476 2.54828 -0.50602 2.97368 -0.97460 0.58606 2.92097 -1.28169 1.05322 -2.30538 0.90741 1.78577 -1.28463 -0.19503 3.01775 -0.10063 3.00966 3.13723 -0.03567 3.12314 -1.05389 1.03385 -0.08827 2.01788 -2.17756 -2.95512 -0.91746 1.25925 1.02607 3.09753 -1.11035 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 2.91853 2.08980 2.85248 3.42809 2.87153 2.07827 2.08219 2.65524 2.74694 3.24897 2.74995 2.07783 3.89085 2.06524 2.06849 2.07403 2.06889 2.07379 2.55271 2.06645 4.35004 4.47708 3.94614 2.17928 2.74859 2.07483 2.07500 2.07504 3.40986 3.39859 2.08146 2.07490 2.07941 2.07417 2.07916 2.07386 1.90212 1.94645 1.90806 1.92632 1.85338 1.92503 1.96512 1.92737 1.89342 1.93311 1.87488 1.86601 2.19022 2.01865 2.07061 2.13865 1.94218 1.94618 1.96222 1.58079 1.84071 2.06478 2.01258 2.00452 1.97229 2.04170 1.97171 1.99363 2.26488 2.02116 2.24683 2.00302 2.03296 1.52913 1.59523 1.59712 1.56529 1.91957 1.91772 1.91689 1.90443 1.90426 1.90075 1.80972 1.73078 1.95079 1.87874 1.94175 1.88848 1.90647 1.89593 1.83690 1.90049 1.96519 1.90257 1.90122 1.95312 3.16052 3.16240 3.14436 3.16302 3.19150 3.21179 3.14052 3.17163 -0.33842 -2.50926 1.73424 1.79258 -0.37826 -2.41794 -2.35716 1.75518 -0.28450 1.94309 -1.10347 -2.22311 1.01352 -0.18056 3.05607 2.96897 0.91931 -1.16797 -1.24666 1.14845 -3.08476 0.92102 -2.96706 -0.91708 2.95306 -0.93502 1.11496 -0.39811 -2.86792 2.83759 0.36778 -0.40897 2.76348 2.63596 -0.47477 2.54828 -0.50603 2.97367 -0.97461 0.58605 2.92096 -1.28170 1.05322 -2.30538 0.90740 1.78577 -1.28463 -0.19504 3.01775 -0.10064 3.00965 3.13722 -0.03567 3.12317 -1.05385 1.03388 -0.08824 2.01792 -2.17753 -2.95513 -0.91748 1.25924 1.02608 3.09753 -1.11034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000139 0.000027 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.202119e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 29 4 8 27 5 16 28 6 9 18 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 34 30 31 32 33 35 36 37 1.5444 1.1059 1.5095 1.8141 1.5195 1.0998 1.1018 1.4051 1.4536 1.7193 1.4552 1.0995 2.0589 1.0929 1.0946 1.0975 1.0948 1.0974 1.3508 1.0935 2.3019 2.3692 2.0882 1.1532 1.4545 1.098 1.098 1.0981 1.8044 1.7985 1.1015 1.098 1.1004 1.0976 1.1002 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 1 1 1 4 4 8 5 5 16 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 19 20 21 21 21 24 24 25 3 1 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 29 14 29 29 4 8 27 8 27 27 16 28 28 6 9 18 9 18 18 10 11 11 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 34 30 31 32 33 32 33 33 35 36 37 36 37 37 108.9835 111.5233 109.324 110.3701 106.191 110.2958 112.5932 110.4304 108.4847 110.7593 107.4228 106.9148 125.4907 115.6601 118.6369 122.5357 111.2787 111.508 112.4266 90.5724 105.4652 118.3035 115.3125 114.8507 113.0037 116.981 112.9706 114.2263 129.7685 115.8037 128.7339 114.7644 116.4801 87.6125 91.3998 91.508 89.6844 109.983 109.8773 109.8301 109.1157 109.1059 108.905 103.6892 99.1663 111.7717 107.644 111.2538 108.2022 109.2327 108.6289 105.2466 108.8899 112.597 109.009 108.9319 111.9056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 23 21 22 20 23 20 22 35 35 20 22 35 -1 -1 -1 -1 -2 -2 -2 181.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1924 180.1584 181.2276 182.8592 184.0222 179.9386 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 7 7 7 14 14 14 29 29 29 2 2 7 7 29 29 2 7 14 1 1 1 8 8 8 27 27 27 16 16 28 28 5 5 28 28 5 16 2 2 9 9 18 18 2 2 6 6 9 9 1 1 15 15 19 19 19 20 20 20 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 18 18 18 18 18 18 28 28 28 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 16 16 16 16 28 28 6 6 6 6 6 6 18 18 18 18 18 18 16 16 16 16 23 23 23 23 23 23 34 34 34 30 30 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 10 11 10 11 14 17 14 17 34 34 12 13 12 13 12 13 19 20 19 20 19 20 3 17 3 17 24 25 26 24 25 26 35 36 37 31 32 -19.3912 -143.7713 99.3634 102.7065 -21.6736 -138.5389 -135.0564 100.5635 -16.3019 111.3295 -63.2254 -127.3758 58.0693 -10.3463 175.0988 170.1099 52.6731 -66.9199 -71.4273 65.8022 -176.7428 52.7715 -169.999 -52.544 169.199 -53.5715 63.8835 -22.8105 -164.3205 162.582 21.072 -23.4311 158.337 151.0303 -27.2016 146.0054 -28.993 170.3791 -55.8405 33.5787 167.3591 -73.4354 60.345 -132.0884 51.9906 102.317 -73.6039 -11.1746 172.9044 -5.7657 172.4406 179.7501 -2.0436 178.9426 -60.3836 59.2351 -5.0576 115.6161 -124.7651 -169.3158 -52.5668 72.1499 58.7897 177.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 37 37 37 1.00e+00 60 F 0.000000 1.544419 0.000000 3.228126 3.504510 0.000000 2.549017 1.519548 3.387135 0.000000 3.233946 3.433441 1.405090 2.824607 0.000000 3.287566 2.608680 2.543861 1.455211 1.876338 0.000000 1.105872 2.172406 3.217810 2.546351 2.805374 3.136419 0.000000 2.186441 1.099773 3.439299 2.168683 3.744630 2.878016 3.021516 0.000000 2.862697 2.175017 4.074949 1.099540 3.211483 2.132480 2.513709 3.084028 0.000000 2.826692 3.364682 2.150544 2.883934 1.092879 2.420608 2.088011 3.940631 2.953384 0.000000 4.306311 4.380628 2.118394 3.509598 1.094599 2.289025 3.796519 4.664388 3.797748 1.843367 0.000000 4.181619 3.537105 3.283782 2.137872 2.290259 1.097529 3.815824 3.913632 2.376815 2.764598 2.222451 0.000000 3.763506 2.976192 2.419224 2.182171 2.312275 1.094807 3.860982 2.823809 3.089271 3.140236 2.631860 1.827847 0.000000 1.509468 2.524738 2.528836 3.464071 3.147644 3.687401 2.159524 2.550504 4.040455 3.020277 4.218216 4.675261 3.824177 0.000000 2.200509 3.239490 3.464005 4.408600 4.215279 4.743268 2.972132 3.123408 4.969110 4.052756 5.269108 5.753996 4.802383 1.097400 0.000000 2.590743 3.231559 1.453616 3.741032 2.541429 3.422771 2.936602 3.052910 4.450294 2.807934 3.466582 4.357659 3.319527 1.350835 2.078363 0.000000 3.523941 4.163627 2.154177 4.764932 3.441681 4.374402 3.954794 3.795932 5.525715 3.786877 4.224862 5.296012 4.087304 2.082747 2.316391 1.093520 0.000000 4.402352 2.973624 4.815251 2.058950 4.390154 2.533135 4.582173 3.070681 2.579847 4.739782 4.763641 2.775122 2.663404 5.180575 6.021323 5.305560 6.181006 0.000000 5.348867 4.242464 6.075729 3.023797 5.157148 3.570143 5.105291 4.825054 2.592534 5.177625 5.324180 3.186983 4.221003 6.464889 7.376939 6.711703 7.728149 2.301945 0.000000 4.578318 3.261043 4.374486 3.176563 4.666021 3.213105 5.161600 2.529173 4.185956 5.306868 5.155925 3.924127 2.534210 4.719192 5.346414 4.601206 5.135813 2.369166 4.667982 0.000000 7.515670 5.995890 7.733225 5.297353 7.424393 5.562646 7.795739 5.818411 5.672335 7.905312 7.580228 5.527277 5.362780 8.211473 8.931194 8.259835 8.977868 3.241044 4.020710 4.009432 0.000000 6.397729 4.893860 6.653491 4.145678 6.314015 4.443872 6.652231 4.774199 4.551429 6.766562 6.522616 4.464173 4.307929 7.112902 7.868926 7.176969 7.939911 2.088204 3.148420 3.149450 1.153225 0.000000 8.938686 7.408341 9.121754 6.750566 8.840951 6.990004 9.241314 7.183991 7.100137 9.346686 8.948288 6.909397 6.740281 9.616115 10.299863 9.650001 10.323405 4.695287 5.275171 5.258550 1.454490 2.607713 0.000000 9.261857 7.726696 9.335629 7.209394 9.213893 7.400395 9.667514 7.351062 7.691463 9.790837 9.352863 7.431107 7.005101 9.808190 10.424717 9.797101 10.374498 5.178344 6.113693 5.249628 2.100605 3.157393 1.097955 0.000000 9.547577 8.047992 9.482176 7.223250 9.117736 7.303473 9.755547 7.871911 7.519972 9.658553 9.095299 7.071179 7.066190 10.212007 10.965198 10.149815 10.835816 5.182627 5.508275 5.879876 2.099354 3.154579 1.098044 1.789083 0.000000 9.277017 7.747561 9.790725 7.162465 9.458921 7.585165 9.581394 7.600802 7.404074 9.866468 9.627845 7.515934 7.443225 10.074218 10.719578 10.238487 10.953089 5.158018 5.475296 5.917501 2.098782 3.153365 1.098066 1.788993 1.786829 0.000000 2.162951 1.101848 4.602820 2.127379 4.448807 3.474501 2.760326 1.768814 2.435458 4.259891 5.362274 4.265123 3.892489 3.354656 3.857808 4.248584 5.135283 3.127982 4.152934 3.697736 5.869278 4.833807 7.226212 7.581820 7.946490 7.414106 0.000000 4.815021 4.785426 1.719279 4.510869 2.649978 3.357716 4.901964 4.436903 5.322332 3.645562 2.714908 3.890797 2.730726 3.990176 4.758821 2.732108 2.842798 5.375627 6.851628 4.478144 7.819609 6.862779 9.093238 9.180253 9.354965 9.906924 5.871151 0.000000 1.814065 2.744133 4.964258 3.967766 4.995103 4.990903 2.373301 3.321643 4.022778 4.419693 6.054990 5.824753 5.485659 2.732941 2.692461 4.063271 4.769820 5.591607 6.321497 5.823593 8.474782 7.424440 9.832418 10.153964 10.551246 10.000258 2.609376 6.539472 0.000000 2.750403 4.146723 5.295191 5.121431 5.299442 5.867153 2.792209 4.747611 5.039299 4.519358 6.300883 6.606759 6.435158 3.173651 2.989434 4.349999 4.923592 6.997163 7.512647 7.252020 10.048163 8.954478 11.444156 11.798686 12.096009 11.651516 4.258305 6.949049 1.798456 0.000000 2.930025 4.425597 4.900435 5.422784 5.134000 5.948173 3.063267 4.842746 5.508312 4.459463 6.130612 6.747008 6.387123 2.791468 2.424121 3.815817 4.199800 7.330487 8.063525 7.295754 10.420457 9.314365 11.828600 12.115739 12.467834 12.120811 4.751446 6.469828 2.432521 1.101464 0.000000 3.728788 5.013162 6.371529 6.060319 6.395620 6.902175 3.830649 5.586025 5.927433 5.600673 7.393651 7.637587 7.468509 4.153006 3.785850 5.360491 5.846859 7.853554 8.303297 8.112164 10.806522 9.743872 12.170131 12.519829 12.866820 12.305740 4.949609 8.005863 2.374256 1.097992 1.781677 0.000000 2.967934 4.350128 5.283676 5.026476 5.025084 5.701884 2.578699 5.119499 4.752013 4.095760 5.931004 6.290216 6.411935 3.575876 3.679656 4.595027 5.289329 6.985650 7.205225 7.531021 10.108271 8.993834 11.524367 11.965640 12.100490 11.734019 4.508284 6.988519 2.424878 1.100377 1.795146 1.785584 0.000000 5.086109 4.893689 2.771316 5.032540 3.993512 4.216233 5.540925 4.175947 6.030963 4.886822 4.341071 4.989969 3.340621 4.071545 4.538448 2.978406 2.693299 5.607784 7.510112 3.980447 7.726701 6.862973 8.912222 8.800800 9.313866 9.724858 5.881931 1.804418 6.601518 7.235865 6.701067 8.199897 7.538657 0.000000 6.130122 5.809403 3.692969 5.817169 4.797203 4.894352 6.562941 5.049318 6.827467 5.771513 4.954427 5.537212 3.914264 5.164668 5.619552 4.061914 3.736499 6.102631 8.039841 4.352209 7.846894 7.094212 8.921643 8.725281 9.253198 9.809139 6.766802 2.345701 7.658975 8.331636 7.795812 9.295463 8.621080 1.097601 0.000000 4.572716 4.130629 2.890005 4.363458 3.980597 3.766747 5.156455 3.291983 5.425434 4.817609 4.473349 4.642640 2.849867 3.759608 4.239883 2.952869 2.917509 4.767346 6.810733 2.966273 6.839003 5.975800 8.034401 7.915742 8.517973 8.799336 5.038178 2.398322 6.029464 6.908250 6.502657 7.845454 7.265834 1.100245 1.789401 0.000000 5.203484 5.268816 3.116398 5.649281 4.484950 4.969490 5.724143 4.544958 6.617339 5.239127 4.943040 5.812997 4.213084 3.956528 4.188119 2.889647 2.221504 6.433494 8.326297 4.769563 8.653312 7.773394 9.846156 9.705707 10.303247 10.620011 6.236473 2.445834 6.552651 7.023115 6.357042 7.926872 7.420102 1.097439 1.786259 1.820951 0.000000 0.3000974 0.1463182 0.1181552 1 -2365.67242474 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 3.74D+02 1.28D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 8.14D+01 2.78D+00. 111 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 5.24D+00 3.47D-01. 111 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 1.03D-01 4.39D-02. 111 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 7.83D-04 2.97D-03. 111 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 3.53D-06 1.55D-04. 83 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 1.13D-08 1.13D-05. 12 vectors produced by pass 7 Test12= 2.63D-14 1.00D-09 XBig12= 2.95D-11 7.06D-07. 3 vectors produced by pass 8 Test12= 2.63D-14 1.00D-09 XBig12= 7.35D-14 3.50D-08. 1 vectors produced by pass 9 Test12= 2.63D-14 1.00D-09 XBig12= 2.01D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 765 with 114 vectors. Isotropic polarizability for W= 0.000000 263.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8730.900S Sun May 8 21:14:58 2022 -10.14953 -10.12321 -10.11381 -10.10532 -10.10217 -10.09667 -10.09449 -10.09405 -10.09066 -10.08140 -10.04802 -10.04776 -9.07161 -9.06557 -7.76002 -7.70250 -7.09517 -7.09024 -7.08818 -7.08761 -7.08137 -7.08110 -5.95629 -5.94953 -5.94360 -5.89996 -5.89394 -5.88301 -3.38920 -2.12544 -2.11760 -2.08839 -0.96677 -0.93010 -0.88314 -0.83467 -0.82850 -0.82353 -0.80440 -0.75652 -0.73468 -0.72768 -0.72554 -0.69709 -0.66803 -0.62526 -0.60086 -0.58335 -0.56804 -0.55725 -0.53537 -0.51546 -0.51533 -0.50735 -0.50664 -0.50544 -0.49863 -0.48243 -0.47919 -0.47050 -0.46341 -0.45753 -0.44203 -0.43924 -0.41819 -0.40897 -0.40864 -0.40601 -0.39229 -0.37711 -0.37572 -0.36692 -0.35381 -0.34564 -0.32728 -0.32058 -0.31916 -0.30035 -0.28519 -0.28296 -0.27444 -0.26539 -0.26445 -0.24388 -0.23740 -0.23269 -0.10362 -0.00709 0.02544 0.03877 0.04742 0.04987 0.06305 0.07666 0.07934 0.08419 0.09405 0.10150 0.11088 0.11613 0.12549 0.12968 0.13827 0.14518 0.14658 0.15340 0.15706 0.16402 0.16582 0.16993 0.17706 0.18555 0.18992 0.19927 0.21073 0.21513 0.21916 0.22010 0.22365 0.23610 0.24759 0.25919 0.27306 0.29047 0.29238 0.33118 0.33348 0.33661 0.35568 0.36906 0.37709 0.39022 0.41365 0.41638 0.42228 0.43208 0.43839 0.45122 0.45496 0.46280 0.47111 0.47460 0.47732 0.48194 0.48818 0.49916 0.50891 0.51873 0.52362 0.53266 0.53747 0.53979 0.55099 0.56349 0.57075 0.58931 0.59767 0.61028 0.61470 0.61764 0.62455 0.63250 0.64012 0.64389 0.65315 0.66044 0.66136 0.66376 0.66516 0.66560 0.66935 0.67378 0.67581 0.68159 0.68804 0.69364 0.69984 0.70217 0.70815 0.70840 0.71635 0.71748 0.72352 0.72916 0.73429 0.73685 0.73936 0.74291 0.74608 0.76017 0.76202 0.77440 0.77645 0.78302 0.78930 0.80373 0.81905 0.83269 0.84383 0.85098 0.86048 0.87056 0.87387 0.88549 0.89755 0.90412 0.91022 0.91510 0.91858 0.92391 0.92643 0.93505 0.94038 0.94838 0.96389 0.97151 0.98577 0.99557 1.00758 1.02011 1.03230 1.03705 1.05233 1.05480 1.06687 1.08055 1.08498 1.11263 1.12842 1.13797 1.14336 1.16083 1.16511 1.17783 1.18195 1.19316 1.20370 1.22808 1.24016 1.24931 1.25689 1.26415 1.28279 1.29818 1.30499 1.31383 1.32444 1.34582 1.36526 1.37307 1.42596 1.43195 1.45775 1.46897 1.49647 1.50133 1.50950 1.51572 1.52520 1.53271 1.55145 1.55995 1.56596 1.59134 1.60041 1.60953 1.62313 1.63179 1.65446 1.67967 1.69857 1.71559 1.72040 1.72714 1.74432 1.74779 1.75838 1.75846 1.76249 1.77056 1.78029 1.79060 1.80485 1.81760 1.82741 1.84190 1.84703 1.86634 1.87251 1.87377 1.88036 1.89252 1.91624 1.92048 1.92536 1.93874 1.94680 1.96218 1.96449 1.96798 1.98192 2.01151 2.01594 2.02374 2.02884 2.04810 2.06773 2.07864 2.08160 2.09297 2.11988 2.13743 2.14565 2.16268 2.17655 2.19133 2.20427 2.22175 2.22439 2.23863 2.27015 2.27802 2.28993 2.31282 2.32441 2.34002 2.35535 2.35736 2.36421 2.37192 2.38280 2.38470 2.38954 2.39072 2.40139 2.41236 2.42499 2.42796 2.45004 2.45800 2.47233 2.48568 2.50627 2.50927 2.55942 2.57463 2.58166 2.63346 2.64398 2.65072 2.67786 2.68687 2.73104 2.75154 2.75678 2.75807 2.78199 2.80934 2.82107 2.82836 2.84910 2.85104 2.87301 2.88778 2.89282 2.91615 2.93139 2.96930 2.97832 2.98662 2.99363 3.03408 3.18450 3.40730 51.40655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H S S C H H H C H H H -0.196818 0.197939 -0.181367 -0.143166 0.084043 0.049339 0.044361 0.004327 0.038677 0.040909 0.043224 0.080166 0.029755 0.043107 0.029849 0.069369 0.003043 -0.105165 -0.313180 -0.342599 -0.278790 0.200839 0.085867 0.080020 0.079463 0.080952 0.042949 0.065730 -0.038203 -0.094722 0.041186 0.066518 0.057199 -0.107814 0.083185 0.087350 0.072457 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 23 28 29 30 34 C C C C C C C C Pd Cl Cl C N C S S C C -0.152457 0.245215 -0.181367 -0.104489 0.168176 0.159260 0.072957 0.072411 -0.105165 -0.313180 -0.342599 -0.278790 0.200839 0.326303 0.065730 -0.038203 0.070180 0.135178 -0.00000 352.038 -27.570 255.146 3.746 -0.890 182.676 418.438 -52.509 353.134 8.318 6.346 273.388 -462.0924 -5.0023 -2.1875 -0.4056 -0.0014 -0.0011 0.0017 11.6388 17.3925 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -462.0924 11.6211 17.3419 25.7386 28.2236 39.5502 53.3876 66.2585 89.3913 97.0564 102.2303 115.4674 127.6027 147.2705 159.3254 168.7929 174.7462 190.1200 201.8521 220.9254 227.5501 230.6296 250.2366 261.6806 278.4820 293.1319 298.7943 330.9361 359.0894 361.7428 396.1629 407.6534 426.7552 437.9491 450.5214 565.3178 629.4350 647.2112 725.4861 751.8698 760.4134 781.6349 812.8361 830.5428 837.5173 911.3464 921.4410 949.2262 956.6743 963.1397 966.4997 974.5095 979.9821 988.4681 1012.9419 1021.6643 1024.8498 1025.9101 1066.1893 1085.2033 1122.5390 1175.0552 1181.3779 1206.9208 1217.6264 1233.7817 1248.9131 1272.2392 1313.4180 1326.7526 1332.0517 1358.1917 1370.7699 1399.5824 1412.7815 1419.8510 1420.1113 1421.7709 1425.9388 1426.2213 1432.2665 1436.8818 1455.0271 1528.1035 1694.1923 2464.7919 3050.9647 3065.1419 3079.8291 3090.6506 3100.0073 3137.4248 3138.2377 3161.7981 3162.5428 3163.9706 3185.4408 3199.3080 3205.6749 3209.0151 3210.3812 3214.4687 3218.5042 3243.5884 3267.9273 10.3465 1.0148 4.9337 4.6068 4.5034 7.6806 7.6923 4.3199 3.8310 4.8564 7.1669 5.5680 4.5710 4.4888 9.8484 1.4979 2.8141 1.8173 5.7009 2.9198 3.9169 1.9724 7.1731 5.7855 5.6536 12.4764 2.8946 4.6507 7.9457 3.6897 2.7385 2.5166 4.2305 3.4669 3.4947 6.1794 4.2653 4.0450 4.1808 4.5467 2.5318 2.1122 1.4528 2.0670 1.7253 1.6974 1.8719 1.3056 1.2068 1.3617 1.3938 1.5782 3.7997 1.3719 1.5236 1.2747 1.4780 1.4755 1.4047 2.3919 1.2972 1.5851 1.2666 1.3966 1.4836 1.4119 1.1181 1.2811 1.3814 1.1989 1.1678 1.3303 1.3113 1.3101 1.6090 1.0362 1.0364 1.0522 1.0478 1.0842 1.0995 1.0562 1.6817 3.0789 8.1662 12.6202 1.0824 1.0343 1.0320 1.0644 1.0355 1.0889 1.0581 1.0961 1.0647 1.1070 1.0877 1.1038 1.1092 1.1050 1.1054 1.1061 1.0924 1.1143 1.1155 1.3017 0.0001 0.0009 0.0018 0.0021 0.0071 0.0129 0.0112 0.0180 0.0270 0.0441 0.0437 0.0439 0.0574 0.1473 0.0251 0.0506 0.0387 0.1369 0.0840 0.1195 0.0618 0.2646 0.2334 0.2583 0.6316 0.1523 0.3001 0.6037 0.2845 0.2532 0.2464 0.4539 0.3918 0.4179 1.1635 0.9956 0.9983 1.2965 1.5144 0.8626 0.7603 0.5655 0.8401 0.7130 0.8306 0.9364 0.6931 0.6507 0.7442 0.7671 0.8830 2.1500 0.7898 0.9210 0.7839 0.9147 0.9150 0.9408 1.6596 0.9631 1.2895 1.0415 1.1986 1.2960 1.2663 1.0275 1.2217 1.4041 1.2434 1.2209 1.4458 1.4518 1.5120 1.8921 1.2308 1.2315 1.2531 1.2553 1.2994 1.3289 1.2848 2.0977 4.2360 13.8100 45.1730 5.9365 5.7251 5.7676 5.9902 5.8631 6.3149 6.1396 6.4562 6.2739 6.5295 6.5027 6.6568 6.7156 6.7045 6.7123 6.7338 6.6672 6.9075 7.0185 1524.2860 0.0269 0.6847 5.5439 6.4185 0.3364 5.0494 1.9010 4.1941 0.5454 0.9663 0.9459 4.0420 1.9236 10.0792 0.9162 0.8010 3.3671 0.5678 3.0577 5.0787 2.6728 12.2468 22.8075 2.1560 2.9424 1.0944 2.7420 26.3943 10.4606 4.9138 2.9872 0.2986 7.6397 7.1599 8.8132 55.9305 15.4481 7.7196 2.3105 5.1670 23.3225 0.9658 38.4109 16.9141 27.9771 19.8519 126.4898 5.5057 21.8543 1.9260 7.2179 0.2871 49.6886 15.8883 18.0253 5.7702 5.0092 5.8959 5.9881 2.6299 112.3832 10.8694 42.8854 17.8699 6.2039 10.4689 10.6307 6.4349 0.4249 0.5316 27.4403 0.2079 4.9620 17.4837 12.4398 12.3054 12.5201 11.2130 9.5973 8.0651 18.5509 27.3236 116.9231 84.1107 12.0072 15.0636 21.9773 13.8091 7.8692 0.3599 6.8303 8.7944 1.6759 2.4964 10.6173 0.0487 3.0753 2.8862 0.6727 0.6717 0.8778 5.7244 2.4345 0.6124 0.00 0.01 0.01 -0.01 -0.02 0.03 -0.04 -0.05 -0.09 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