Gaussian 16 GINC-YUSEFS-MACBOOK-PRO ROOT 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 and change d both to p(ch3)2)))) EM64M-G16RevA.03 18-Oct-2022 Gaussian 16 25-Dec-2016 EM64M-G16RevA.03 29 29 67 67 296 (5D, 7F) def2SVP 81 81 C1[X(C10H15Cl2NPd)] C1[X(C10H15Cl2NPd)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq scrf=(smd,solvent=chloroform) 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 0 311.4397 AuxInfo=1/1/N:5,6,3,4,15,2,14,1;22,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3C3HHHHHHHC3C3HPdClClC2N2CHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /Applications/g16/g16 Initial command: mem=48GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq scrf=(smd,solvent=chloroform) def2svp m 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=7,74=-73,140=1/1,2,3 4//1 5/5=2,38=5,53=7/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=7,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=7/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 2 7 14 28 4 8 26 5 15 27 6 9 17 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 1.5412 1.1055 1.5064 1.0983 1.5216 1.1008 1.1011 1.3836 1.4439 1.0962 1.4563 1.0991 2.0569 1.0908 1.0914 1.0952 1.0955 1.3555 1.0959 1.0937 2.3269 2.3446 2.1029 1.1548 1.4509 1.0985 1.0983 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 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 15 15 15 17 17 17 17 22 22 22 22 22 22 7 14 28 14 28 28 4 8 26 8 26 26 15 27 27 6 9 17 9 17 17 10 11 11 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 109.9984 114.2168 108.6423 110.5471 105.6362 107.3919 115.0597 110.0529 108.0664 109.5952 107.1118 106.5654 128.4225 116.5533 114.9866 119.7711 111.6537 112.7375 112.2079 94.4114 103.7223 120.862 117.6335 115.4135 117.4026 115.682 112.6251 130.1046 115.0174 114.7774 128.6484 114.3792 116.9423 88.1862 91.5033 90.7559 89.6046 109.5721 109.7618 109.706 109.217 109.2013 109.3663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 22 20 21 19 22 20 19 21 19 19 19 21 19 19 -1 -1 -1 -1 -2 -2 -2 -2 181.1079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3605 180.0849 179.5471 182.3925 181.1855 180.1023 182.1206 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 1 1 1 8 8 8 26 26 26 15 15 27 27 5 5 27 27 2 2 9 9 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 1 1 29 29 18 18 18 19 19 19 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 6 6 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 15 15 15 15 22 22 22 22 22 22 4 8 26 4 8 26 4 8 26 15 29 15 29 15 29 6 9 17 6 9 17 6 9 17 10 11 10 11 14 16 14 16 12 13 12 13 12 13 18 19 18 19 18 19 23 24 25 23 24 25 23 24 25 3 16 3 16 23 24 25 23 24 25 -34.019 -158.4065 85.5968 90.9565 -33.4311 -149.4277 -149.2003 86.4122 -29.5844 -65.4896 110.6234 59.1946 -124.6924 173.9682 -9.9188 -70.5385 63.5371 179.8399 54.0891 -171.8352 -55.5325 169.319 -56.6054 59.6974 -16.7373 -168.0389 165.6213 14.3197 -15.8185 166.2617 161.8538 -16.066 -179.7356 -42.8397 46.4202 -176.684 -60.3468 76.549 -126.1196 55.0804 108.9693 -69.8307 -5.1771 176.0229 -37.016 82.3765 -156.3048 -162.6378 -43.2454 78.0734 82.6649 -157.9427 -36.6239 -5.184 172.6905 178.6954 -3.43 88.3653 -152.0297 -31.3654 -92.8144 26.7905 147.4549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 314 A 296 A 519 314 1259.5985504000 29 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.07454 0.00015 0.00231 0.00337 0.00393 0.01027 0.01106 0.01240 0.01671 0.01861 0.02105 0.02251 0.02290 0.02544 0.02609 0.02684 0.03117 0.03395 0.03551 0.03746 0.03856 0.03988 0.04737 0.04905 0.05104 0.06270 0.06387 0.07089 0.07319 0.08054 0.08557 0.09342 0.09441 0.09718 0.10114 0.10333 0.10526 0.10985 0.11243 0.11411 0.11760 0.12048 0.12077 0.12595 0.13249 0.13345 0.14236 0.14642 0.15412 0.15983 0.16065 0.16552 0.23131 0.24491 0.27455 0.28647 0.30273 0.32329 0.33785 0.34372 0.34806 0.35012 0.35053 0.35400 0.35768 0.35803 0.36222 0.36324 0.36365 0.36481 0.36599 0.37096 0.37256 0.37557 0.37603 0.40690 0.54954 0.63064 1.34416 1.37657 1.80443 1.284426315e-10 0.00000000e+00 Linear search 1 2 0.00009610 0.00000001 0.00000001 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 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 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 2.91236 2.08915 2.84669 2.07549 2.87534 2.08027 2.08075 2.61469 2.72860 2.07161 2.75208 2.07695 3.88706 2.06124 2.06238 2.06957 2.07025 2.56155 2.07100 2.06687 4.39719 4.43060 3.97384 2.18226 2.74171 2.07583 2.07552 2.07553 1.91983 1.99346 1.89617 1.92941 1.84370 1.87434 2.00817 1.92079 1.88611 1.91280 1.86945 1.85992 2.24140 2.03424 2.00689 2.09040 1.94873 1.96764 1.95840 1.64779 1.81030 2.10944 2.05309 2.01434 2.04906 2.01903 1.96568 2.27075 2.00743 2.00324 2.24534 1.99629 2.04103 1.53914 1.59703 1.58399 1.56390 1.91239 1.91571 1.91473 1.90620 1.90592 1.90880 3.16093 3.14788 3.14307 3.13369 3.18335 3.16228 3.14338 3.17860 -0.59374 -2.76472 1.49395 1.58749 -0.58348 -2.60801 -2.60404 1.50818 -0.51635 -1.14301 1.93074 1.03314 -2.17629 3.03632 -0.17312 -1.23113 1.10893 3.13880 0.94403 -2.99909 -0.96922 2.95517 -0.98795 1.04192 -0.29212 -2.93283 2.89064 0.24993 -0.27608 2.90181 2.82488 -0.28040 -3.13698 -0.74769 0.81019 -3.08372 -1.05325 1.33603 -2.20120 0.96133 1.90187 -1.21878 -0.09036 3.07218 -0.64605 1.43774 -2.72803 -2.83857 -0.75477 1.36264 1.44277 -2.75662 -0.63921 -0.09048 3.01402 3.11882 -0.05987 1.54227 -2.65342 -0.54743 -1.61992 0.46758 2.57357 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00010 0.00011 0.00010 0.00008 0.00009 0.00009 0.00010 0.00010 0.00010 0.00005 0.00004 0.00004 0.00003 0.00004 0.00002 -0.00009 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00005 -0.00008 -0.00005 -0.00008 -0.00005 0.00015 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00017 0.00015 -0.00004 -0.00003 -0.00003 -0.00002 0.00023 0.00025 0.00023 0.00020 0.00022 0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00010 0.00011 0.00010 0.00008 0.00009 0.00009 0.00010 0.00010 0.00010 0.00005 0.00004 0.00004 0.00003 0.00004 0.00002 -0.00009 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00005 -0.00008 -0.00005 -0.00008 -0.00005 0.00015 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00017 0.00015 -0.00004 -0.00003 -0.00003 -0.00002 0.00023 0.00025 0.00023 0.00020 0.00022 0.00020 2.91236 2.08915 2.84669 2.07549 2.87534 2.08027 2.08075 2.61469 2.72859 2.07161 2.75208 2.07695 3.88705 2.06124 2.06238 2.06957 2.07025 2.56156 2.07100 2.06687 4.39719 4.43060 3.97384 2.18226 2.74171 2.07583 2.07552 2.07553 1.91983 1.99346 1.89618 1.92940 1.84370 1.87435 2.00815 1.92079 1.88612 1.91280 1.86946 1.85991 2.24140 2.03424 2.00689 2.09039 1.94872 1.96766 1.95840 1.64779 1.81030 2.10944 2.05307 2.01434 2.04905 2.01903 1.96568 2.27074 2.00744 2.00324 2.24534 1.99629 2.04103 1.53914 1.59703 1.58399 1.56389 1.91240 1.91571 1.91472 1.90620 1.90592 1.90880 3.16093 3.14789 3.14308 3.13366 3.18335 3.16231 3.14336 3.17856 -0.59364 -2.76461 1.49405 1.58757 -0.58339 -2.60792 -2.60394 1.50828 -0.51625 -1.14296 1.93079 1.03318 -2.17627 3.03635 -0.17309 -1.23121 1.10883 3.13870 0.94394 -2.99920 -0.96932 2.95509 -0.98806 1.04182 -0.29214 -2.93279 2.89060 0.24996 -0.27610 2.90179 2.82487 -0.28042 -3.13698 -0.74772 0.81020 -3.08373 -1.05324 1.33602 -2.20128 0.96128 1.90179 -1.21883 -0.09043 3.07213 -0.64590 1.43790 -2.72789 -2.83841 -0.75460 1.36279 1.44293 -2.75645 -0.63905 -0.09052 3.01399 3.11880 -0.05988 1.54250 -2.65317 -0.54720 -1.61972 0.46780 2.57377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000383 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.079820e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 2 7 14 28 4 8 26 5 15 27 6 9 17 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 1.5412 1.1055 1.5064 1.0983 1.5216 1.1008 1.1011 1.3836 1.4439 1.0962 1.4563 1.0991 2.0569 1.0908 1.0914 1.0952 1.0955 1.3555 1.0959 1.0937 2.3269 2.3446 2.1029 1.1548 1.4509 1.0985 1.0983 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 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 15 15 15 17 17 17 17 22 22 22 22 22 22 7 14 28 14 28 28 4 8 26 8 26 26 15 27 27 6 9 17 9 17 17 10 11 11 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 109.9984 114.2168 108.6423 110.5471 105.6362 107.3919 115.0597 110.0529 108.0664 109.5952 107.1118 106.5654 128.4225 116.5533 114.9866 119.7711 111.6537 112.7375 112.2079 94.4114 103.7223 120.862 117.6335 115.4135 117.4026 115.682 112.6251 130.1046 115.0174 114.7774 128.6484 114.3792 116.9423 88.1862 91.5033 90.7559 89.6046 109.5721 109.7618 109.706 109.217 109.2013 109.3663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 22 20 21 19 22 19 21 19 19 19 21 19 -1 -1 -1 -1 -2 -2 -2 181.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3605 180.0849 179.5471 182.3925 181.1855 180.1023 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 1 1 1 8 8 8 26 26 26 15 15 27 27 5 5 27 27 2 2 9 9 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 1 1 29 29 18 18 18 19 19 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 6 6 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 15 15 15 15 22 22 22 22 22 4 8 26 4 8 26 4 8 26 15 29 15 29 15 29 6 9 17 6 9 17 6 9 17 10 11 10 11 14 16 14 16 12 13 12 13 12 13 18 19 18 19 18 19 23 24 25 23 24 25 23 24 25 3 16 3 16 23 24 25 23 24 -34.019 -158.4065 85.5968 90.9565 -33.4311 -149.4277 -149.2003 86.4122 -29.5844 -65.4896 110.6234 59.1946 -124.6924 173.9682 -9.9188 -70.5385 63.5371 179.8399 54.0891 -171.8352 -55.5325 169.319 -56.6054 59.6974 -16.7373 -168.0389 165.6213 14.3197 -15.8185 166.2617 161.8538 -16.066 -179.7356 -42.8397 46.4202 -176.684 -60.3468 76.549 -126.1196 55.0804 108.9693 -69.8307 -5.1771 176.0229 -37.016 82.3765 -156.3048 -162.6378 -43.2454 78.0734 82.6649 -157.9427 -36.6239 -5.184 172.6905 178.6954 -3.43 88.3653 -152.0297 -31.3654 -92.8144 26.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.541155 0.000000 3.229439 3.586765 0.000000 2.583949 1.521565 3.322128 0.000000 3.249823 3.443677 1.383632 2.734457 0.000000 3.281214 2.576168 2.416534 1.456338 1.924102 0.000000 1.105532 2.182369 3.240892 2.679182 2.887571 3.340790 0.000000 2.179551 1.100832 3.725747 2.156496 3.918461 2.822770 3.069403 0.000000 2.894371 2.181119 3.806989 1.099074 2.873185 2.130459 2.582430 3.080479 0.000000 2.740458 3.147303 2.156981 2.586264 1.090762 2.380651 2.073052 3.882684 2.399092 0.000000 4.314477 4.384878 2.122798 3.412823 1.091363 2.400039 3.863711 4.849013 3.412364 1.844603 0.000000 4.271561 3.554437 3.023323 2.188248 2.252916 1.095172 4.154952 3.849790 2.502219 2.793695 2.203751 0.000000 3.562504 2.832806 2.373333 2.168864 2.497081 1.095529 3.900009 2.645718 3.085814 3.156098 2.999419 1.822828 0.000000 1.506403 2.559102 2.523304 3.422034 3.164219 3.531379 2.158812 2.649435 3.956216 3.041838 4.236172 4.550065 3.460380 0.000000 2.595664 3.303352 1.443911 3.670708 2.546068 3.215304 2.950764 3.279140 4.266264 2.862886 3.481774 4.098375 2.984001 1.355516 0.000000 3.530955 4.236552 2.141240 4.674914 3.443387 4.103107 3.967143 4.015240 5.335617 3.879376 4.240919 4.934622 3.662460 2.092174 1.093742 0.000000 4.434194 2.994251 4.949681 2.056941 4.419994 2.610125 4.674909 3.108215 2.551772 4.489838 4.792761 2.768878 2.933265 5.219795 5.388404 6.254545 0.000000 5.335204 4.223520 5.993221 3.056542 4.976977 3.755418 5.107834 4.833274 2.576523 4.725614 5.090794 3.481525 4.570461 6.421854 6.647677 7.660219 2.326892 0.000000 4.664322 3.320013 4.862258 3.159285 4.992203 3.198405 5.339147 2.619208 4.157707 5.357169 5.529258 3.724959 2.641727 4.900804 4.950155 5.487280 2.344574 4.671193 0.000000 7.561855 6.040067 7.994147 5.312442 7.521849 5.660818 7.878162 5.891015 5.662010 7.687155 7.689046 5.498500 5.722215 8.317153 8.454528 9.190409 3.257355 4.033420 3.995128 0.000000 6.443807 4.935927 6.888729 4.158706 6.399138 4.541712 6.740001 4.844762 4.535548 6.543593 6.615305 4.440690 4.660431 7.206694 7.348874 8.121686 2.102865 3.156829 3.138634 1.154800 0.000000 8.979665 7.449032 9.400383 6.762422 8.944262 7.083474 9.313683 7.252610 7.089797 9.127891 9.066672 6.872291 7.098248 9.727250 9.860180 10.559603 4.708019 5.287484 5.237176 1.450851 2.605650 0.000000 9.229362 7.696786 9.987129 7.175102 9.540729 7.676579 9.601303 7.502195 7.476378 9.632887 9.752579 7.572576 7.708355 10.061646 10.328581 11.043071 5.168174 5.691440 5.674004 2.092704 3.148196 1.098483 0.000000 9.401810 7.872692 9.605150 7.223678 9.276949 7.388851 9.812612 7.540678 7.677728 9.570007 9.388053 7.189184 7.250566 10.006241 10.052280 10.660173 5.187103 6.080298 5.275378 2.094951 3.152023 1.098316 1.790860 0.000000 9.564707 8.062260 9.851619 7.221233 9.277354 7.490598 9.790617 7.972823 7.423075 9.452076 9.288205 7.134499 7.609351 10.352955 10.434060 11.173701 5.191046 5.354879 6.021975 2.094261 3.150240 1.098325 1.790694 1.792388 0.000000 2.154079 1.101085 4.658297 2.124491 4.383949 3.452244 2.668118 1.765046 2.456628 3.927632 5.274670 4.304538 3.792840 3.422328 4.337078 5.253015 3.108757 4.069252 3.717010 5.869156 4.830107 7.224206 7.328306 7.748559 7.848814 0.000000 4.266495 4.478864 1.096249 4.094311 2.114785 2.916674 4.335514 4.446903 4.648844 3.088309 2.392263 3.291432 2.611657 3.418963 2.150321 2.374778 5.435026 6.590771 5.108325 8.260405 7.211248 9.613762 10.282948 9.713212 10.047099 5.569429 0.000000 1.098301 2.159529 4.254424 3.447016 4.320452 4.321915 1.755846 2.677536 3.666127 3.720607 5.379233 5.311322 4.562835 2.112957 3.415758 4.196622 5.114262 5.949780 5.281965 8.085102 7.011033 9.461312 9.593608 9.915419 10.093295 2.296414 5.277304 0.000000 2.206043 3.273476 3.447500 4.371261 4.230153 4.551927 2.964422 3.166946 4.932838 4.101258 5.285948 5.594664 4.351739 1.095928 2.069698 2.311218 6.048448 7.356134 5.462787 9.024980 7.950223 10.399971 10.667848 10.640625 11.095164 3.967390 4.208425 2.305568 0.000000 C10H15Cl2NPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.4397 AuxInfo=1/1/N:5,6,3,4,15,2,14,1;22,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3C3HHHHHHHC3C3HPdClClC2N2CHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8149609 0.2332335 0.2081842 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 0 311.4397 AuxInfo=1/1/N:5,6,3,4,15,2,14,1;22,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3C3HHHHHHHC3C3HPdClClC2N2CHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.541155 0.000000 3.229439 3.586765 0.000000 2.583949 1.521565 3.322128 0.000000 3.249823 3.443677 1.383632 2.734457 0.000000 3.281214 2.576168 2.416534 1.456338 1.924102 0.000000 1.105532 2.182369 3.240892 2.679182 2.887571 3.340790 0.000000 2.179551 1.100832 3.725747 2.156496 3.918461 2.822770 3.069403 0.000000 2.894371 2.181119 3.806989 1.099074 2.873185 2.130459 2.582430 3.080479 0.000000 2.740458 3.147303 2.156981 2.586264 1.090762 2.380651 2.073052 3.882684 2.399092 0.000000 4.314477 4.384878 2.122798 3.412823 1.091363 2.400039 3.863711 4.849013 3.412364 1.844603 0.000000 4.271561 3.554437 3.023323 2.188248 2.252916 1.095172 4.154952 3.849790 2.502219 2.793695 2.203751 0.000000 3.562504 2.832806 2.373333 2.168864 2.497081 1.095529 3.900009 2.645718 3.085814 3.156098 2.999419 1.822828 0.000000 1.506403 2.559102 2.523304 3.422034 3.164219 3.531379 2.158812 2.649435 3.956216 3.041838 4.236172 4.550065 3.460380 0.000000 2.595664 3.303352 1.443911 3.670708 2.546068 3.215304 2.950764 3.279140 4.266264 2.862886 3.481774 4.098375 2.984001 1.355516 0.000000 3.530955 4.236552 2.141240 4.674914 3.443387 4.103107 3.967143 4.015240 5.335617 3.879376 4.240919 4.934622 3.662460 2.092174 1.093742 0.000000 4.434194 2.994251 4.949681 2.056941 4.419994 2.610125 4.674909 3.108215 2.551772 4.489838 4.792761 2.768878 2.933265 5.219795 5.388404 6.254545 0.000000 5.335204 4.223520 5.993221 3.056542 4.976977 3.755418 5.107834 4.833274 2.576523 4.725614 5.090794 3.481525 4.570461 6.421854 6.647677 7.660219 2.326892 0.000000 4.664322 3.320013 4.862258 3.159285 4.992203 3.198405 5.339147 2.619208 4.157707 5.357169 5.529258 3.724959 2.641727 4.900804 4.950155 5.487280 2.344574 4.671193 0.000000 7.561855 6.040067 7.994147 5.312442 7.521849 5.660818 7.878162 5.891015 5.662010 7.687155 7.689046 5.498500 5.722215 8.317153 8.454528 9.190409 3.257355 4.033420 3.995128 0.000000 6.443807 4.935927 6.888729 4.158706 6.399138 4.541712 6.740001 4.844762 4.535548 6.543593 6.615305 4.440690 4.660431 7.206694 7.348874 8.121686 2.102865 3.156829 3.138634 1.154800 0.000000 8.979665 7.449032 9.400383 6.762422 8.944262 7.083474 9.313683 7.252610 7.089797 9.127891 9.066672 6.872291 7.098248 9.727250 9.860180 10.559603 4.708019 5.287484 5.237176 1.450851 2.605650 0.000000 9.229362 7.696786 9.987129 7.175102 9.540729 7.676579 9.601303 7.502195 7.476378 9.632887 9.752579 7.572576 7.708355 10.061646 10.328581 11.043071 5.168174 5.691440 5.674004 2.092704 3.148196 1.098483 0.000000 9.401810 7.872692 9.605150 7.223678 9.276949 7.388851 9.812612 7.540678 7.677728 9.570007 9.388053 7.189184 7.250566 10.006241 10.052280 10.660173 5.187103 6.080298 5.275378 2.094951 3.152023 1.098316 1.790860 0.000000 9.564707 8.062260 9.851619 7.221233 9.277354 7.490598 9.790617 7.972823 7.423075 9.452076 9.288205 7.134499 7.609351 10.352955 10.434060 11.173701 5.191046 5.354879 6.021975 2.094261 3.150240 1.098325 1.790694 1.792388 0.000000 2.154079 1.101085 4.658297 2.124491 4.383949 3.452244 2.668118 1.765046 2.456628 3.927632 5.274670 4.304538 3.792840 3.422328 4.337078 5.253015 3.108757 4.069252 3.717010 5.869156 4.830107 7.224206 7.328306 7.748559 7.848814 0.000000 4.266495 4.478864 1.096249 4.094311 2.114785 2.916674 4.335514 4.446903 4.648844 3.088309 2.392263 3.291432 2.611657 3.418963 2.150321 2.374778 5.435026 6.590771 5.108325 8.260405 7.211248 9.613762 10.282948 9.713212 10.047099 5.569429 0.000000 1.098301 2.159529 4.254424 3.447016 4.320452 4.321915 1.755846 2.677536 3.666127 3.720607 5.379233 5.311322 4.562835 2.112957 3.415758 4.196622 5.114262 5.949780 5.281965 8.085102 7.011033 9.461312 9.593608 9.915419 10.093295 2.296414 5.277304 0.000000 2.206043 3.273476 3.447500 4.371261 4.230153 4.551927 2.964422 3.166946 4.932838 4.101258 5.285948 5.594664 4.351739 1.095928 2.069698 2.311218 6.048448 7.356134 5.462787 9.024980 7.950223 10.399971 10.667848 10.640625 11.095164 3.967390 4.208425 2.305568 0.000000 C10H15Cl2NPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.4397 AuxInfo=1/1/N:5,6,3,4,15,2,14,1;22,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3C3HHHHHHHC3C3HPdClClC2N2CHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8149609 0.2332335 0.2081842 18 -1491.39098581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=981728877. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.70D-14 1.11D-09 XBig12= 1.39D-01 9.65D-02. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.70D-14 1.11D-09 XBig12= 2.08D-02 3.52D-02. 84 vectors produced by pass 2 Test12= 1.70D-14 1.11D-09 XBig12= 4.14D-04 3.36D-03. 84 vectors produced by pass 3 Test12= 1.70D-14 1.11D-09 XBig12= 3.25D-06 2.87D-04. 84 vectors produced by pass 4 Test12= 1.70D-14 1.11D-09 XBig12= 1.76D-08 2.07D-05. 84 vectors produced by pass 5 Test12= 1.70D-14 1.11D-09 XBig12= 5.60D-11 1.27D-06. 60 vectors produced by pass 6 Test12= 1.70D-14 1.11D-09 XBig12= 1.67D-13 4.29D-08. 11 vectors produced by pass 7 Test12= 1.70D-14 1.11D-09 XBig12= 5.51D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 575 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. PT4284.800S 2022-10-18T11:36:36.000 -100.23902 -100.23638 -14.13322 -10.12147 -10.11592 -10.10481 -10.09012 -10.08850 -10.08398 -10.07037 -10.05790 -10.05233 -10.04441 -9.08341 -9.08096 -7.10714 -7.10490 -7.09979 -7.09945 -7.09719 -7.09695 -3.39559 -2.13167 -2.12379 -2.09506 -0.96342 -0.88990 -0.82925 -0.82386 -0.80514 -0.75143 -0.74131 -0.74047 -0.70776 -0.64432 -0.60047 -0.57732 -0.56005 -0.55220 -0.50672 -0.50200 -0.49696 -0.49590 -0.49508 -0.49326 -0.46203 -0.45574 -0.43453 -0.42469 -0.40732 -0.40342 -0.39995 -0.39806 -0.37969 -0.37034 -0.36347 -0.34139 -0.33878 -0.32565 -0.30191 -0.29943 -0.29231 -0.28882 -0.27982 -0.25631 -0.24642 -0.24495 -0.08799 -0.01092 0.03748 0.05321 0.05592 0.07928 0.08683 0.09396 0.10371 0.10555 0.11994 0.13047 0.13692 0.16022 0.16217 0.17374 0.18230 0.18831 0.18908 0.19381 0.20271 0.20983 0.22291 0.23224 0.23614 0.24053 0.25513 0.27310 0.27784 0.29512 0.32104 0.33151 0.33977 0.35097 0.36927 0.38332 0.41009 0.42830 0.43853 0.44947 0.46651 0.48029 0.48157 0.48414 0.49268 0.49727 0.50701 0.51374 0.51691 0.53485 0.55357 0.55956 0.57167 0.59270 0.59849 0.59950 0.61382 0.62400 0.63851 0.64960 0.67338 0.67390 0.67874 0.68208 0.68510 0.68826 0.68902 0.68923 0.69615 0.70090 0.70406 0.71403 0.71466 0.72761 0.73793 0.74110 0.74901 0.75224 0.76619 0.77278 0.78662 0.79423 0.79815 0.82097 0.82935 0.84557 0.85423 0.85957 0.87589 0.88495 0.89177 0.89404 0.90532 0.90946 0.91457 0.92656 0.93340 0.93577 0.95059 0.96596 0.99062 0.99701 1.02355 1.03325 1.04916 1.05978 1.06510 1.06940 1.10735 1.12370 1.13912 1.15082 1.16854 1.19475 1.19881 1.23105 1.25475 1.27705 1.28013 1.30371 1.32264 1.33236 1.33922 1.37291 1.39361 1.44033 1.44828 1.47013 1.49097 1.50856 1.52706 1.52763 1.55418 1.56385 1.56891 1.61144 1.62096 1.62205 1.64509 1.66253 1.68287 1.69890 1.71202 1.72515 1.74169 1.75464 1.76103 1.77647 1.78073 1.78112 1.79936 1.81542 1.82858 1.84126 1.86462 1.87397 1.87902 1.89520 1.89655 1.92695 1.93702 1.95107 1.95960 1.97364 1.99291 1.99589 2.00697 2.03571 2.03878 2.04528 2.05055 2.06680 2.08973 2.10357 2.13972 2.15284 2.15549 2.16320 2.20849 2.22430 2.23239 2.24622 2.26794 2.29316 2.30828 2.31593 2.33536 2.37130 2.37312 2.37553 2.37906 2.38500 2.39897 2.40630 2.41023 2.42175 2.43199 2.46097 2.47120 2.48137 2.49694 2.53427 2.56355 2.58701 2.59942 2.62013 2.66643 2.68766 2.72230 2.73303 2.77211 2.77774 2.77858 2.79999 2.83069 2.86839 2.88665 2.90371 2.92519 2.95001 2.98755 2.99646 3.00305 3.00950 3.01916 3.05288 3.28745 3.40873 51.39807 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H H H H C C H Pd Cl Cl C N C H H H H H H H 0.076987 0.100702 -0.018609 -0.132443 0.068277 0.020754 0.034907 -0.004444 0.025004 0.066316 0.071514 0.112282 0.074426 -0.050336 -0.013559 0.031928 -0.155716 -0.375922 -0.374059 -0.262394 0.148791 0.096370 0.094425 0.093757 0.094081 0.038461 0.072573 0.020108 0.045820 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 22 C C C C C C C C Pd Cl Cl C N C 0.132002 0.134719 0.053964 -0.107439 0.206108 0.207462 -0.004516 0.018368 -0.155716 -0.375922 -0.374059 -0.262394 0.148791 0.378633 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 343.622 19.698 220.778 14.383 -0.878 200.052 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3557 -1.7065 -2.5550 5.3303 -40.5148 -130.3949 -102.4322 -11.1964 2.6921 -2.4969 50.5992 -39.2809 -11.3182 -11.1964 2.6921 -2.4969 238.2960 -3.4973 -8.3493 -4.9251 -72.5570 -21.1678 -10.0331 2.1937 -4.9109 1.9206 -3369.9564 -1260.0888 -582.4977 -122.8295 -19.8116 -42.7119 -5.3494 33.3545 -8.2619 -984.6349 -849.8602 -293.4406 1.5052 -1.2343 3.7464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1491.3909858 7.987E-9 1.431E-6 37.6192472,-29.2044119,-8.4148353,-8.324231,2.0015351,-1.8563955 C01 [X(C10H15Cl2N1Pd1)] -1.7136594 -0.6713697 -1.0052147 0.|0.|0.|0.|0.|0. -0.000000228 -0.000002366 -0.000001179 -0.000000851 -0.000001316 -0.000000575 0.000000214 0.000001975 -0.000001637 -0.000000325 -0.000001137 0.000000480 -0.000000145 0.000000804 0.000000668 0.000002267 0.000001543 0.000000708 -0.000000903 -0.000001495 -0.000000240 -0.000000880 -0.000001377 -0.000001871 -0.000000678 -0.000000150 0.000001731 -0.000000052 0.000000982 0.000000282 0.000000704 0.000002395 0.000000293 0.000001025 0.000001824 0.000001172 0.000000732 0.000001031 -0.000001318 -0.000000540 -0.000000824 -0.000002042 0.000000270 0.000000458 -0.000002146 0.000000521 0.000000410 -0.000003711 0.000000125 -0.000000056 0.000000916 -0.000000389 -0.000000221 0.000003233 0.000000372 -0.000000006 -0.000001686 0.000000800 0.000001113 0.000001832 -0.000000385 0.000000727 0.000001887 -0.000000514 -0.000000913 0.000002310 0.000000037 -0.000000377 0.000001960 0.000000985 0.000000723 0.000001061 -0.000000462 0.000001464 0.000003626 -0.000000885 -0.000002857 0.000000388 0.000001335 0.000002269 -0.000001938 -0.000001309 -0.000002732 -0.000000906 -0.000000842 -0.000001889 -0.000003300 311.4397 AuxInfo=1/1/N:5,6,3,4,15,2,14,1;22,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3C3HHHHHHHC3C3HPdClClC2N2CHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-YUSEFS-MACBOOK-PRO ROOT min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 forts (from s can nm1140 freeze 1 2 at 2.2 and scan 5 6 (took nm1128.comand change d both to p(ch3)2)))) EM64M-G16RevA.03 81 C1[X(C10H15Cl2NPd)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.4397 AuxInfo=1/1/N:5,6,3,4,15,2,14,1;22,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3C3HHHHHHHC3C3HPdClClC2N2CHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;/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=2,40=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=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=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: "/Users/yusef/Scratch/Gau-8721.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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 2 7 14 28 4 8 26 5 15 27 6 9 17 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 1.5412 1.1055 1.5064 1.0983 1.5216 1.1008 1.1011 1.3836 1.4439 1.0962 1.4563 1.0991 2.0569 1.0908 1.0914 1.0952 1.0955 1.3555 1.0959 1.0937 2.3269 2.3446 2.1029 1.1548 1.4509 1.0985 1.0983 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 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 15 15 15 17 17 17 17 22 22 22 22 22 22 7 14 28 14 28 28 4 8 26 8 26 26 15 27 27 6 9 17 9 17 17 10 11 11 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 109.9984 114.2168 108.6423 110.5471 105.6362 107.3919 115.0597 110.0529 108.0664 109.5952 107.1118 106.5654 128.4225 116.5533 114.9866 119.7711 111.6537 112.7375 112.2079 94.4114 103.7223 120.862 117.6335 115.4135 117.4026 115.682 112.6251 130.1046 115.0174 114.7774 128.6484 114.3792 116.9423 88.1862 91.5033 90.7559 89.6046 109.5721 109.7618 109.706 109.217 109.2013 109.3663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 22 20 21 19 22 20 19 21 19 19 19 21 19 19 -1 -1 -1 -1 -2 -2 -2 -2 181.1079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3605 180.0849 179.5471 182.3925 181.1855 180.1023 182.1206 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 1 1 1 8 8 8 26 26 26 15 15 27 27 5 5 27 27 2 2 9 9 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 1 1 29 29 18 18 18 19 19 19 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 6 6 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 15 15 15 15 22 22 22 22 22 22 4 8 26 4 8 26 4 8 26 15 29 15 29 15 29 6 9 17 6 9 17 6 9 17 10 11 10 11 14 16 14 16 12 13 12 13 12 13 18 19 18 19 18 19 23 24 25 23 24 25 23 24 25 3 16 3 16 23 24 25 23 24 25 -34.019 -158.4065 85.5968 90.9565 -33.4311 -149.4277 -149.2003 86.4122 -29.5844 -65.4896 110.6234 59.1946 -124.6924 173.9682 -9.9188 -70.5385 63.5371 179.8399 54.0891 -171.8352 -55.5325 169.319 -56.6054 59.6974 -16.7373 -168.0389 165.6213 14.3197 -15.8185 166.2617 161.8538 -16.066 -179.7356 -42.8397 46.4202 -176.684 -60.3468 76.549 -126.1196 55.0804 108.9693 -69.8307 -5.1771 176.0229 -37.016 82.3765 -156.3048 -162.6378 -43.2454 78.0734 82.6649 -157.9427 -36.6239 -5.184 172.6905 178.6954 -3.43 88.3653 -152.0297 -31.3654 -92.8144 26.7905 147.4549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07454 0.00015 0.00231 0.00337 0.00393 0.01027 0.01106 0.01240 0.01671 0.01861 0.02105 0.02251 0.02290 0.02544 0.02609 0.02684 0.03117 0.03395 0.03551 0.03745 0.03856 0.03988 0.04737 0.04905 0.05104 0.06270 0.06387 0.07089 0.07319 0.08054 0.08557 0.09342 0.09441 0.09717 0.10114 0.10333 0.10526 0.10985 0.11243 0.11411 0.11760 0.12048 0.12077 0.12595 0.13249 0.13345 0.14236 0.14642 0.15412 0.15983 0.16065 0.16552 0.23130 0.24491 0.27455 0.28648 0.30273 0.32329 0.33785 0.34372 0.34806 0.35012 0.35053 0.35400 0.35768 0.35803 0.36222 0.36324 0.36365 0.36481 0.36599 0.37096 0.37256 0.37557 0.37603 0.40690 0.54954 0.63064 1.34416 1.37657 1.80443 D35 A20 D37 R11 D28 1 0.37346 0.27476 0.26922 0.24802 0.24382 D34 D26 D33 D38 D25 Angle between quadratic step and forces= 85.62 degrees. 1 2 0.00009615 0.00000001 0.00000001 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 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 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 2.91236 2.08915 2.84669 2.07549 2.87534 2.08027 2.08075 2.61469 2.72860 2.07161 2.75208 2.07695 3.88706 2.06124 2.06238 2.06957 2.07025 2.56155 2.07100 2.06687 4.39719 4.43060 3.97384 2.18226 2.74171 2.07583 2.07552 2.07553 1.91983 1.99346 1.89617 1.92941 1.84370 1.87434 2.00817 1.92079 1.88611 1.91280 1.86945 1.85992 2.24140 2.03424 2.00689 2.09040 1.94873 1.96764 1.95840 1.64779 1.81030 2.10944 2.05309 2.01434 2.04906 2.01903 1.96568 2.27075 2.00743 2.00324 2.24534 1.99629 2.04103 1.53914 1.59703 1.58399 1.56390 1.91239 1.91571 1.91473 1.90620 1.90592 1.90880 3.16093 3.14788 3.14307 3.13369 3.18335 3.16228 3.14338 3.17860 -0.59374 -2.76472 1.49395 1.58749 -0.58348 -2.60801 -2.60404 1.50818 -0.51635 -1.14301 1.93074 1.03314 -2.17629 3.03632 -0.17312 -1.23113 1.10893 3.13880 0.94403 -2.99909 -0.96922 2.95517 -0.98795 1.04192 -0.29212 -2.93283 2.89064 0.24993 -0.27608 2.90181 2.82488 -0.28040 -3.13698 -0.74769 0.81019 -3.08372 -1.05325 1.33603 -2.20120 0.96133 1.90187 -1.21878 -0.09036 3.07218 -0.64605 1.43774 -2.72803 -2.83857 -0.75477 1.36264 1.44277 -2.75662 -0.63921 -0.09048 3.01402 3.11882 -0.05987 1.54227 -2.65342 -0.54743 -1.61992 0.46758 2.57357 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00010 0.00011 0.00010 0.00008 0.00009 0.00009 0.00010 0.00010 0.00010 0.00005 0.00004 0.00004 0.00003 0.00004 0.00002 -0.00009 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00005 -0.00008 -0.00005 -0.00008 -0.00005 0.00015 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00017 0.00015 -0.00004 -0.00003 -0.00003 -0.00002 0.00023 0.00024 0.00023 0.00020 0.00022 0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00010 0.00011 0.00010 0.00008 0.00009 0.00009 0.00010 0.00010 0.00010 0.00005 0.00004 0.00004 0.00003 0.00004 0.00002 -0.00009 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00005 -0.00008 -0.00005 -0.00008 -0.00005 0.00015 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00017 0.00015 -0.00004 -0.00003 -0.00003 -0.00002 0.00023 0.00024 0.00023 0.00020 0.00022 0.00020 2.91236 2.08915 2.84669 2.07549 2.87534 2.08027 2.08075 2.61469 2.72859 2.07161 2.75208 2.07695 3.88705 2.06124 2.06238 2.06957 2.07025 2.56156 2.07100 2.06687 4.39719 4.43060 3.97384 2.18226 2.74171 2.07583 2.07552 2.07553 1.91983 1.99346 1.89618 1.92940 1.84370 1.87435 2.00815 1.92079 1.88612 1.91280 1.86946 1.85991 2.24140 2.03424 2.00689 2.09039 1.94872 1.96766 1.95840 1.64779 1.81030 2.10944 2.05307 2.01434 2.04905 2.01903 1.96568 2.27074 2.00744 2.00324 2.24534 1.99629 2.04103 1.53914 1.59703 1.58399 1.56389 1.91240 1.91571 1.91472 1.90620 1.90592 1.90880 3.16093 3.14789 3.14308 3.13366 3.18335 3.16231 3.14336 3.17856 -0.59364 -2.76461 1.49405 1.58757 -0.58339 -2.60792 -2.60394 1.50828 -0.51625 -1.14295 1.93079 1.03318 -2.17627 3.03635 -0.17309 -1.23121 1.10883 3.13871 0.94394 -2.99920 -0.96932 2.95509 -0.98806 1.04182 -0.29214 -2.93279 2.89061 0.24996 -0.27610 2.90179 2.82487 -0.28042 -3.13698 -0.74772 0.81020 -3.08373 -1.05324 1.33602 -2.20128 0.96128 1.90179 -1.21883 -0.09043 3.07213 -0.64591 1.43790 -2.72789 -2.83841 -0.75460 1.36279 1.44293 -2.75645 -0.63905 -0.09052 3.01399 3.11880 -0.05988 1.54250 -2.65317 -0.54720 -1.61972 0.46780 2.57377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000385 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.082038e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 2 7 14 28 4 8 26 5 15 27 6 9 17 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 1.5412 1.1055 1.5064 1.0983 1.5216 1.1008 1.1011 1.3836 1.4439 1.0962 1.4563 1.0991 2.0569 1.0908 1.0914 1.0952 1.0955 1.3555 1.0959 1.0937 2.3269 2.3446 2.1029 1.1548 1.4509 1.0985 1.0983 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 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 15 15 15 17 17 17 17 22 22 22 22 22 22 7 14 28 14 28 28 4 8 26 8 26 26 15 27 27 6 9 17 9 17 17 10 11 11 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 109.9984 114.2168 108.6423 110.5471 105.6362 107.3919 115.0597 110.0529 108.0664 109.5952 107.1118 106.5654 128.4225 116.5533 114.9866 119.7711 111.6537 112.7375 112.2079 94.4114 103.7223 120.862 117.6335 115.4135 117.4026 115.682 112.6251 130.1046 115.0174 114.7774 128.6484 114.3792 116.9423 88.1862 91.5033 90.7559 89.6046 109.5721 109.7618 109.706 109.217 109.2013 109.3663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 22 20 21 19 22 19 21 19 19 19 21 19 -1 -1 -1 -1 -2 -2 -2 181.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3605 180.0849 179.5471 182.3925 181.1855 180.1023 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 1 1 1 8 8 8 26 26 26 15 15 27 27 5 5 27 27 2 2 9 9 17 17 2 2 6 6 9 9 2 2 2 6 6 6 9 9 9 1 1 29 29 18 18 18 19 19 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 6 6 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 15 15 15 15 22 22 22 22 22 4 8 26 4 8 26 4 8 26 15 29 15 29 15 29 6 9 17 6 9 17 6 9 17 10 11 10 11 14 16 14 16 12 13 12 13 12 13 18 19 18 19 18 19 23 24 25 23 24 25 23 24 25 3 16 3 16 23 24 25 23 24 -34.019 -158.4065 85.5968 90.9565 -33.4311 -149.4277 -149.2003 86.4122 -29.5844 -65.4896 110.6234 59.1946 -124.6924 173.9682 -9.9188 -70.5385 63.5371 179.8399 54.0891 -171.8352 -55.5325 169.319 -56.6054 59.6974 -16.7373 -168.0389 165.6213 14.3197 -15.8185 166.2617 161.8538 -16.066 -179.7356 -42.8397 46.4202 -176.684 -60.3468 76.549 -126.1196 55.0804 108.9693 -69.8307 -5.1771 176.0229 -37.016 82.3765 -156.3048 -162.6378 -43.2454 78.0734 82.6649 -157.9427 -36.6239 -5.184 172.6905 178.6954 -3.43 88.3653 -152.0297 -31.3654 -92.8144 26.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 314 A 296 A 296 519 314 67 67 1259.5985504000 29 29 29 1.00e+00 60 F 0.000000 1.541155 0.000000 3.229439 3.586765 0.000000 2.583949 1.521565 3.322128 0.000000 3.249823 3.443677 1.383632 2.734457 0.000000 3.281214 2.576168 2.416534 1.456338 1.924102 0.000000 1.105532 2.182369 3.240892 2.679182 2.887571 3.340790 0.000000 2.179551 1.100832 3.725747 2.156496 3.918461 2.822770 3.069403 0.000000 2.894371 2.181119 3.806989 1.099074 2.873185 2.130459 2.582430 3.080479 0.000000 2.740458 3.147303 2.156981 2.586264 1.090762 2.380651 2.073052 3.882684 2.399092 0.000000 4.314477 4.384878 2.122798 3.412823 1.091363 2.400039 3.863711 4.849013 3.412364 1.844603 0.000000 4.271561 3.554437 3.023323 2.188248 2.252916 1.095172 4.154952 3.849790 2.502219 2.793695 2.203751 0.000000 3.562504 2.832806 2.373333 2.168864 2.497081 1.095529 3.900009 2.645718 3.085814 3.156098 2.999419 1.822828 0.000000 1.506403 2.559102 2.523304 3.422034 3.164219 3.531379 2.158812 2.649435 3.956216 3.041838 4.236172 4.550065 3.460380 0.000000 2.595664 3.303352 1.443911 3.670708 2.546068 3.215304 2.950764 3.279140 4.266264 2.862886 3.481774 4.098375 2.984001 1.355516 0.000000 3.530955 4.236552 2.141240 4.674914 3.443387 4.103107 3.967143 4.015240 5.335617 3.879376 4.240919 4.934622 3.662460 2.092174 1.093742 0.000000 4.434194 2.994251 4.949681 2.056941 4.419994 2.610125 4.674909 3.108215 2.551772 4.489838 4.792761 2.768878 2.933265 5.219795 5.388404 6.254545 0.000000 5.335204 4.223520 5.993221 3.056542 4.976977 3.755418 5.107834 4.833274 2.576523 4.725614 5.090794 3.481525 4.570461 6.421854 6.647677 7.660219 2.326892 0.000000 4.664322 3.320013 4.862258 3.159285 4.992203 3.198405 5.339147 2.619208 4.157707 5.357169 5.529258 3.724959 2.641727 4.900804 4.950155 5.487280 2.344574 4.671193 0.000000 7.561855 6.040067 7.994147 5.312442 7.521849 5.660818 7.878162 5.891015 5.662010 7.687155 7.689046 5.498500 5.722215 8.317153 8.454528 9.190409 3.257355 4.033420 3.995128 0.000000 6.443807 4.935927 6.888729 4.158706 6.399138 4.541712 6.740001 4.844762 4.535548 6.543593 6.615305 4.440690 4.660431 7.206694 7.348874 8.121686 2.102865 3.156829 3.138634 1.154800 0.000000 8.979665 7.449032 9.400383 6.762422 8.944262 7.083474 9.313683 7.252610 7.089797 9.127891 9.066672 6.872291 7.098248 9.727250 9.860180 10.559603 4.708019 5.287484 5.237176 1.450851 2.605650 0.000000 9.229362 7.696786 9.987129 7.175102 9.540729 7.676579 9.601303 7.502195 7.476378 9.632887 9.752579 7.572576 7.708355 10.061646 10.328581 11.043071 5.168174 5.691440 5.674004 2.092704 3.148196 1.098483 0.000000 9.401810 7.872692 9.605150 7.223678 9.276949 7.388851 9.812612 7.540678 7.677728 9.570007 9.388053 7.189184 7.250566 10.006241 10.052280 10.660173 5.187103 6.080298 5.275378 2.094951 3.152023 1.098316 1.790860 0.000000 9.564707 8.062260 9.851619 7.221233 9.277354 7.490598 9.790617 7.972823 7.423075 9.452076 9.288205 7.134499 7.609351 10.352955 10.434060 11.173701 5.191046 5.354879 6.021975 2.094261 3.150240 1.098325 1.790694 1.792388 0.000000 2.154079 1.101085 4.658297 2.124491 4.383949 3.452244 2.668118 1.765046 2.456628 3.927632 5.274670 4.304538 3.792840 3.422328 4.337078 5.253015 3.108757 4.069252 3.717010 5.869156 4.830107 7.224206 7.328306 7.748559 7.848814 0.000000 4.266495 4.478864 1.096249 4.094311 2.114785 2.916674 4.335514 4.446903 4.648844 3.088309 2.392263 3.291432 2.611657 3.418963 2.150321 2.374778 5.435026 6.590771 5.108325 8.260405 7.211248 9.613762 10.282948 9.713212 10.047099 5.569429 0.000000 1.098301 2.159529 4.254424 3.447016 4.320452 4.321915 1.755846 2.677536 3.666127 3.720607 5.379233 5.311322 4.562835 2.112957 3.415758 4.196622 5.114262 5.949780 5.281965 8.085102 7.011033 9.461312 9.593608 9.915419 10.093295 2.296414 5.277304 0.000000 2.206043 3.273476 3.447500 4.371261 4.230153 4.551927 2.964422 3.166946 4.932838 4.101258 5.285948 5.594664 4.351739 1.095928 2.069698 2.311218 6.048448 7.356134 5.462787 9.024980 7.950223 10.399971 10.667848 10.640625 11.095164 3.967390 4.208425 2.305568 0.000000 C10H15Cl2NPd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.4397 AuxInfo=1/1/N:5,6,3,4,15,2,14,1;22,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3C3HHHHHHHC3C3HPdClClC2N2CHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8149609 0.2332335 0.2081842 1 -1491.39098581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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=981728877. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.70D-14 1.11D-09 XBig12= 3.08D+02 1.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.70D-14 1.11D-09 XBig12= 5.11D+01 2.34D+00. 87 vectors produced by pass 2 Test12= 1.70D-14 1.11D-09 XBig12= 2.62D+00 2.53D-01. 87 vectors produced by pass 3 Test12= 1.70D-14 1.11D-09 XBig12= 3.73D-02 3.12D-02. 87 vectors produced by pass 4 Test12= 1.70D-14 1.11D-09 XBig12= 1.91D-04 1.70D-03. 87 vectors produced by pass 5 Test12= 1.70D-14 1.11D-09 XBig12= 8.38D-07 1.01D-04. 59 vectors produced by pass 6 Test12= 1.70D-14 1.11D-09 XBig12= 2.97D-09 4.78D-06. 7 vectors produced by pass 7 Test12= 1.70D-14 1.11D-09 XBig12= 8.53D-12 2.04D-07. 3 vectors produced by pass 8 Test12= 1.70D-14 1.11D-09 XBig12= 2.11D-14 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.31D-15 Solved reduced A of dimension 591 with 90 vectors. Isotropic polarizability for W= 0.000000 255.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3856.900S 2022-10-18T11:44:43.000 -100.23902 -100.23638 -14.13322 -10.12147 -10.11592 -10.10481 -10.09012 -10.08850 -10.08398 -10.07037 -10.05790 -10.05233 -10.04441 -9.08341 -9.08096 -7.10714 -7.10490 -7.09979 -7.09945 -7.09719 -7.09695 -3.39559 -2.13167 -2.12379 -2.09506 -0.96342 -0.88990 -0.82925 -0.82386 -0.80514 -0.75143 -0.74131 -0.74047 -0.70776 -0.64432 -0.60047 -0.57732 -0.56005 -0.55220 -0.50672 -0.50200 -0.49696 -0.49590 -0.49508 -0.49326 -0.46203 -0.45574 -0.43453 -0.42469 -0.40732 -0.40342 -0.39995 -0.39806 -0.37969 -0.37034 -0.36347 -0.34139 -0.33878 -0.32565 -0.30191 -0.29943 -0.29231 -0.28882 -0.27982 -0.25631 -0.24642 -0.24495 -0.08799 -0.01092 0.03748 0.05321 0.05592 0.07928 0.08683 0.09396 0.10371 0.10555 0.11994 0.13047 0.13692 0.16022 0.16217 0.17374 0.18230 0.18831 0.18908 0.19381 0.20271 0.20983 0.22291 0.23224 0.23614 0.24053 0.25513 0.27310 0.27784 0.29512 0.32104 0.33151 0.33977 0.35097 0.36927 0.38332 0.41009 0.42830 0.43853 0.44947 0.46651 0.48029 0.48157 0.48414 0.49268 0.49727 0.50701 0.51374 0.51691 0.53485 0.55357 0.55956 0.57167 0.59270 0.59849 0.59950 0.61382 0.62400 0.63851 0.64960 0.67338 0.67390 0.67874 0.68208 0.68510 0.68826 0.68902 0.68923 0.69615 0.70090 0.70406 0.71403 0.71466 0.72761 0.73793 0.74110 0.74901 0.75224 0.76619 0.77278 0.78662 0.79423 0.79815 0.82097 0.82935 0.84557 0.85423 0.85957 0.87589 0.88495 0.89177 0.89404 0.90532 0.90946 0.91457 0.92656 0.93340 0.93577 0.95059 0.96596 0.99062 0.99701 1.02355 1.03325 1.04916 1.05978 1.06510 1.06940 1.10735 1.12370 1.13912 1.15082 1.16854 1.19475 1.19881 1.23105 1.25475 1.27705 1.28013 1.30371 1.32264 1.33236 1.33922 1.37291 1.39361 1.44033 1.44828 1.47013 1.49097 1.50856 1.52706 1.52763 1.55418 1.56385 1.56891 1.61144 1.62096 1.62205 1.64509 1.66253 1.68287 1.69890 1.71202 1.72515 1.74169 1.75464 1.76103 1.77647 1.78073 1.78112 1.79936 1.81542 1.82858 1.84126 1.86462 1.87397 1.87902 1.89520 1.89655 1.92695 1.93702 1.95107 1.95960 1.97364 1.99291 1.99589 2.00697 2.03571 2.03878 2.04528 2.05055 2.06680 2.08973 2.10357 2.13972 2.15284 2.15549 2.16320 2.20849 2.22430 2.23239 2.24622 2.26794 2.29316 2.30828 2.31593 2.33536 2.37130 2.37312 2.37553 2.37906 2.38500 2.39897 2.40630 2.41023 2.42175 2.43199 2.46097 2.47120 2.48137 2.49694 2.53427 2.56355 2.58701 2.59942 2.62013 2.66643 2.68766 2.72230 2.73303 2.77211 2.77774 2.77858 2.79999 2.83069 2.86839 2.88665 2.90371 2.92519 2.95001 2.98755 2.99646 3.00305 3.00950 3.01916 3.05288 3.28745 3.40873 51.39807 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H H H H C C H Pd Cl Cl C N C H H H H H H H 0.076987 0.100702 -0.018609 -0.132443 0.068277 0.020754 0.034907 -0.004444 0.025004 0.066316 0.071514 0.112282 0.074426 -0.050336 -0.013559 0.031928 -0.155716 -0.375921 -0.374059 -0.262394 0.148791 0.096370 0.094425 0.093757 0.094081 0.038461 0.072573 0.020108 0.045820 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 22 C C C C C C C C Pd Cl Cl C N C 0.132002 0.134719 0.053964 -0.107439 0.206108 0.207462 -0.004516 0.018368 -0.155716 -0.375921 -0.374059 -0.262394 0.148791 0.378633 -0.00000 384.772 18.845 194.784 9.338 -2.935 187.387 343.622 19.698 220.778 14.383 -0.878 200.052 -461.6959 -9.3787 0.0003 0.0024 0.0030 1.1628 8.3412 29.9626 36.0045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -461.6957 29.6724 35.9344 43.2801 60.7934 74.6141 100.5321 116.4298 126.6581 153.9598 166.3382 176.8362 206.0784 208.8308 228.7853 245.5728 249.1132 279.5285 294.8895 312.3354 342.8122 369.7050 402.0217 436.1850 451.1514 501.1284 634.9470 682.0742 745.4654 784.6111 807.7167 853.3938 890.8264 939.0117 958.2204 980.6247 990.9440 1000.7013 1022.3506 1022.6112 1024.3447 1042.7001 1062.8769 1071.9272 1098.8773 1112.2101 1135.1892 1187.0906 1200.1912 1242.7961 1245.8833 1281.8514 1313.3155 1339.3534 1364.1166 1381.9773 1392.8053 1399.9473 1400.8020 1418.8561 1437.4480 1439.6389 1451.7254 1608.9091 1689.6002 2451.7234 3065.7598 3092.3812 3102.3366 3138.4061 3153.0998 3157.3132 3166.0776 3200.2390 3201.8400 3209.8114 3215.2393 3216.6252 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