Gaussian 16 GINC-C4-66 YAHMED Reopt DREAM596_imbeggingyou ES64L-G16RevA.03 20-Mar-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 67 67 296 (5D, 7F) def2SVP 81 81 C1[X(C10H15Cl2NPd)] C1[X(C10H15Cl2NPd)] RMN15 def2SVP FOpt # opt freq def2svp mn15 311.4397 0 1 AuxInfo=1/1/N:5,6,3,4,19,2,17,1;26,24,25;22;23;21/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3CHHHHHHHHHHC3HC3HPdClClC2N2CHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s3;s5;s6;s6;s1;s17;s3s17;s19;s4s6;s21;s21;;s21s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=NM3262_mn15_irc_r_min.log chk=NM3262_mn15_irc_r_min.chk mem=20GB nprocshared=12 # opt freq def2svp mn15 1/18=20,19=15,26=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=1,71=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 Reopt DREAM596_imbeggingyou 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 17 17 19 21 21 21 24 24 26 26 26 2 7 11 17 4 8 12 5 13 19 6 9 21 10 14 15 16 21 18 19 20 22 23 25 25 26 27 28 29 1.5454 1.1015 1.1012 1.5007 1.4996 1.0995 1.1012 1.3418 1.0954 1.4616 1.3842 1.097 2.2017 1.0945 1.0919 1.0933 1.0937 2.1543 1.0959 1.3469 1.096 2.3006 2.3039 2.042 1.1522 1.4529 1.0978 1.0979 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 7 7 11 1 1 1 4 4 8 5 5 13 2 2 2 6 9 3 3 10 4 4 15 15 16 1 1 18 3 3 17 4 4 4 6 6 6 22 23 24 24 24 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 17 17 17 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 26 26 7 11 17 11 17 17 4 8 12 8 12 12 13 19 19 6 9 21 9 21 10 14 14 15 16 16 21 21 18 19 19 17 20 20 22 23 25 22 23 25 25 25 27 28 29 28 29 29 109.5805 107.9378 112.0545 106.4305 111.3572 109.2646 109.6523 110.7944 109.3896 109.8726 109.5637 107.5335 118.8608 123.4737 117.6615 124.6203 116.4762 113.3142 116.9949 100.329 120.9665 121.7232 117.3102 119.9369 120.0031 118.7401 101.6381 106.0459 115.4928 126.842 117.6079 126.324 115.475 118.199 86.6511 95.0287 159.8025 91.127 89.1058 163.1137 90.0271 89.0271 109.7796 109.775 109.6704 109.3562 109.153 109.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 22 25 21 22 25 21 21 24 25 21 24 25 23 26 24 23 26 24 4 23 23 4 23 23 -1 -1 -1 -2 -2 -2 181.6798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9799 179.3993 178.1304 179.9304 178.7208 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 7 7 7 11 11 11 17 17 17 2 2 7 7 11 11 1 1 1 8 8 8 12 12 12 13 13 19 19 5 5 13 13 2 2 9 9 2 2 2 9 9 9 15 15 15 16 16 16 1 1 18 18 4 4 4 6 6 6 22 22 22 23 23 23 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 6 6 6 6 6 6 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 19 19 19 19 6 6 6 6 21 21 21 21 21 21 21 21 21 21 21 21 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 4 8 12 4 8 12 4 8 12 18 19 18 19 18 19 6 9 21 6 9 21 6 9 21 10 14 10 14 17 20 17 20 15 16 15 16 22 23 25 22 23 25 22 23 25 22 23 25 3 20 3 20 27 28 29 27 28 29 27 28 29 27 28 29 -53.3084 -174.7562 66.8659 -168.8203 69.7319 -48.646 70.8273 -50.6204 -168.9983 77.9952 -99.1667 -158.8658 23.9722 -41.5826 141.2555 -95.0451 68.7058 -175.6512 26.9552 -169.2939 -53.6509 144.8867 -51.3624 64.2806 179.6539 -0.2355 0.3989 -179.4906 179.1232 -0.3548 -0.1402 -179.6182 161.0799 -5.6394 -2.5945 -169.3139 -143.6785 38.1911 -62.7515 -18.7883 163.0813 62.1387 35.1175 -142.3832 -58.6914 159.8726 -17.6282 66.0636 -0.922 178.5432 -178.0311 1.4342 122.4051 -117.6633 2.4386 -61.809 58.1225 178.2244 -156.6553 -36.7237 83.3782 21.0293 140.9608 -98.9373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 314 A 296 A 519 314 1231.2222686035 29 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00313 0.00375 0.00445 0.00777 0.00915 0.01010 0.01166 0.01279 0.01322 0.01625 0.02075 0.02079 0.02685 0.02858 0.02859 0.02984 0.03892 0.04015 0.04158 0.04311 0.04531 0.04638 0.05057 0.05502 0.05780 0.06129 0.06196 0.07866 0.07996 0.08278 0.09249 0.09323 0.11671 0.11891 0.12365 0.12837 0.13443 0.15417 0.15619 0.15968 0.15994 0.16000 0.16000 0.16000 0.16003 0.16007 0.16182 0.16739 0.17614 0.21895 0.22000 0.22002 0.22127 0.23384 0.24698 0.25761 0.29404 0.32454 0.32715 0.33523 0.33552 0.33579 0.33782 0.33915 0.33926 0.34017 0.34126 0.34148 0.34199 0.34293 0.34386 0.34427 0.34600 0.34692 0.36782 0.37868 0.46744 0.55681 0.56805 1.33015 -4.38312911e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.92047 2.08157 2.08087 2.83596 2.83379 2.07768 2.08091 2.53566 2.07011 2.76195 2.61584 2.07290 4.16067 2.06839 2.06330 2.06610 2.06668 4.07100 2.07085 2.54531 2.07119 4.34758 4.35392 3.85862 2.17742 2.74557 2.07489 2.07492 2.07511 1.91289 1.88405 1.95505 1.85759 1.94379 1.90693 1.91387 1.93327 1.90970 1.91775 1.91192 1.87692 2.07465 2.15490 2.05357 2.17538 2.03278 1.97724 2.04180 1.75133 2.11120 2.12453 2.04746 2.09330 2.09445 2.07238 1.77426 1.85053 2.01553 2.21406 2.05258 2.20493 2.01538 2.06284 1.51197 1.65894 2.78910 1.59163 1.55422 2.84686 1.57088 1.55410 1.91603 1.91584 1.91405 1.90867 1.90513 1.90400 3.17091 3.14125 3.13203 3.10927 3.14055 3.11996 -0.92535 -3.04490 1.17204 -2.94174 1.22189 -0.84435 1.24131 -0.87824 -2.94448 1.36105 -1.73050 -2.77282 0.41882 -0.72572 2.46592 -1.65437 1.20396 -3.06096 0.47448 -2.95037 -0.93210 2.53278 -0.89207 1.12620 3.13555 -0.00414 0.00683 -3.13286 3.12610 -0.00668 -0.00277 -3.13555 2.81162 -0.09808 -0.04539 -2.95509 -2.50476 0.66916 -1.09451 -0.32522 2.84870 1.08503 0.61504 -2.48319 -1.02474 2.79242 -0.30580 1.15264 -0.01702 3.11554 -3.10764 0.02493 2.13767 -2.05209 0.04373 -1.07978 1.01365 3.10947 -2.73634 -0.64290 1.45291 0.36514 2.45857 -1.72880 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00004 0.00003 0.00004 0.00002 0.00007 -0.00013 0.00002 -0.00000 0.00004 -0.00006 -0.00005 0.00010 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00005 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00007 -0.00010 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00008 0.00008 -0.00009 -0.00008 0.00005 -0.00004 0.00005 0.00001 -0.00010 -0.00001 -0.00005 -0.00012 -0.00003 -0.00007 0.00012 0.00024 0.00005 0.00016 0.00009 0.00021 0.00044 0.00045 0.00045 0.00032 0.00033 0.00033 0.00034 0.00035 0.00035 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00004 -0.00001 -0.00005 0.00003 0.00003 0.00002 0.00002 0.00019 0.00029 0.00007 0.00017 0.00027 0.00005 0.00013 0.00023 -0.00001 0.00013 0.00022 -0.00002 -0.00011 -0.00008 0.00001 0.00004 0.00010 0.00009 0.00010 0.00001 -0.00000 0.00001 -0.00008 -0.00009 -0.00008 -0.00018 -0.00019 -0.00018 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00005 -0.00000 -0.00000 -0.00000 0.00001 0.00004 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00007 -0.00006 -0.00007 -0.00005 -0.00011 0.00019 -0.00002 0.00000 -0.00004 0.00008 0.00007 -0.00020 0.00005 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00011 0.00005 -0.00001 0.00006 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00010 0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00005 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00016 0.00028 -0.00003 -0.00030 0.00001 0.00002 0.00005 -0.00011 -0.00007 0.00015 -0.00000 0.00004 0.00015 -0.00000 0.00003 -0.00019 -0.00031 -0.00011 -0.00023 -0.00015 -0.00027 -0.00023 -0.00023 -0.00018 -0.00007 -0.00007 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00019 0.00002 0.00021 -0.00007 -0.00005 -0.00006 -0.00005 -0.00030 -0.00000 -0.00016 -0.00023 0.00006 -0.00010 -0.00022 0.00011 0.00002 -0.00023 0.00010 0.00002 0.00035 0.00016 0.00022 0.00003 0.00001 0.00004 -0.00007 -0.00048 -0.00046 -0.00056 -0.00002 0.00001 -0.00010 -0.00035 -0.00033 -0.00043 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00006 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00010 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00007 0.00003 -0.00003 0.00004 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00008 0.00011 0.00001 0.00004 -0.00012 0.00000 -0.00007 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00020 0.00020 0.00005 -0.00039 -0.00007 0.00007 0.00001 -0.00005 -0.00005 0.00005 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00007 0.00021 0.00022 0.00026 0.00026 0.00026 0.00031 0.00032 0.00033 0.00038 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00015 0.00001 0.00016 -0.00004 -0.00002 -0.00005 -0.00003 -0.00011 0.00028 -0.00009 -0.00006 0.00033 -0.00005 -0.00009 0.00034 0.00001 -0.00010 0.00032 -0.00000 0.00024 0.00008 0.00023 0.00008 0.00011 0.00012 0.00003 -0.00047 -0.00046 -0.00056 -0.00010 -0.00008 -0.00018 -0.00053 -0.00052 -0.00062 2.92048 2.08156 2.08087 2.83594 2.83381 2.07768 2.08090 2.53566 2.07011 2.76195 2.61584 2.07289 4.16074 2.06839 2.06330 2.06610 2.06668 4.07103 2.07086 2.54531 2.07119 4.34756 4.35396 3.85862 2.17741 2.74558 2.07486 2.07489 2.07508 1.91286 1.88402 1.95511 1.85759 1.94379 1.90693 1.91389 1.93328 1.90960 1.91778 1.91191 1.87697 2.07465 2.15490 2.05356 2.17531 2.03281 1.97720 2.04183 1.75137 2.11120 2.12453 2.04746 2.09330 2.09446 2.07237 1.77431 1.85048 2.01553 2.21404 2.05260 2.20491 2.01539 2.06286 1.51205 1.65905 2.78911 1.59167 1.55410 2.84686 1.57081 1.55412 1.91603 1.91585 1.91405 1.90867 1.90513 1.90399 3.17110 3.14145 3.13208 3.10888 3.14048 3.12003 -0.92534 -3.04496 1.17198 -2.94169 1.22188 -0.84436 1.24134 -0.87827 -2.94452 1.36098 -1.73057 -2.77288 0.41875 -0.72578 2.46585 -1.65417 1.20417 -3.06070 0.47474 -2.95010 -0.93179 2.53310 -0.89174 1.12657 3.13555 -0.00415 0.00684 -3.13286 3.12609 -0.00654 -0.00276 -3.13539 2.81158 -0.09811 -0.04543 -2.95512 -2.50486 0.66944 -1.09460 -0.32528 2.84902 1.08498 0.61495 -2.48285 -1.02473 2.79232 -0.30548 1.15264 -0.01679 3.11562 -3.10741 0.02500 2.13777 -2.05196 0.04376 -1.08026 1.01319 3.10891 -2.73644 -0.64299 1.45273 0.36461 2.45806 -1.72941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001480 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.057667e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 17 17 19 21 21 21 24 24 26 26 26 2 7 11 17 4 8 12 5 13 19 6 9 21 10 14 15 16 21 18 19 20 22 23 25 25 26 27 28 29 1.5454 1.1015 1.1011 1.5007 1.4996 1.0995 1.1012 1.3418 1.0955 1.4616 1.3842 1.0969 2.2017 1.0945 1.0919 1.0933 1.0936 2.1543 1.0958 1.3469 1.096 2.3006 2.304 2.0419 1.1522 1.4529 1.098 1.098 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 13 2 2 2 6 9 3 3 10 4 4 15 15 16 1 1 18 3 3 17 4 4 4 6 6 6 22 23 24 24 24 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 17 17 17 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 26 26 7 11 17 11 17 17 4 8 12 8 12 12 13 19 19 6 9 21 9 21 10 14 14 15 16 16 21 21 18 19 19 17 20 20 22 23 25 22 23 25 25 25 27 28 29 28 29 29 109.6006 107.9483 112.016 106.4323 111.3708 109.259 109.6567 110.7682 109.4176 109.8788 109.5451 107.5397 118.8686 123.4664 117.6611 124.6403 116.4699 113.2875 116.9863 100.3441 120.9627 121.7264 117.3108 119.9371 120.0032 118.7386 101.6576 106.0277 115.4812 126.8561 117.6042 126.3332 115.4727 118.1923 86.6293 95.0502 159.8037 91.1936 89.05 163.113 90.0049 89.0432 109.7802 109.7696 109.667 109.359 109.156 109.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 22 25 21 22 25 21 24 25 21 24 23 26 24 23 26 4 23 23 4 23 -1 -1 -1 -2 -2 181.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9801 179.4521 178.1482 179.9405 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 11 11 11 17 17 17 2 2 7 7 11 11 1 1 1 8 8 8 12 12 12 13 13 19 19 5 5 13 13 2 2 9 9 2 2 2 9 9 9 15 15 15 16 16 16 1 1 18 18 4 4 4 6 6 6 22 22 22 23 23 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 6 6 6 6 6 6 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 19 19 19 19 6 6 6 6 21 21 21 21 21 21 21 21 21 21 21 21 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 4 8 12 4 8 12 4 8 12 18 19 18 19 18 19 6 9 21 6 9 21 6 9 21 10 14 10 14 17 20 17 20 15 16 15 16 22 23 25 22 23 25 22 23 25 22 23 25 3 20 3 20 27 28 29 27 28 29 27 28 29 27 28 -53.0188 -174.4602 67.1527 -168.5492 70.0094 -48.3777 71.1221 -50.3193 -168.7064 77.9823 -99.1504 -158.8706 23.9967 -41.5806 141.2867 -94.7886 68.9817 -175.38 27.186 -169.0437 -53.4054 145.1176 -51.1121 64.5262 179.6538 -0.2373 0.3914 -179.4997 179.1121 -0.383 -0.1587 -179.6537 161.0941 -5.6197 -2.6004 -169.3142 -143.512 38.3398 -62.7108 -18.6335 163.2183 62.1677 35.2391 -142.2762 -58.7132 159.994 -17.5213 66.0416 -0.9754 178.5074 -178.0545 1.4283 122.4792 -117.5759 2.5055 -61.867 58.0779 178.1594 -156.7805 -36.8355 83.2459 20.9209 140.8658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.4397 AuxInfo=1/1/N:5,6,3,4,19,2,17,1;26,24,25;22;23;21/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3CHHHHHHHHHHC3HC3HPdClClC2N2CHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s3;s5;s6;s6;s1;s17;s3s17;s19;s4s6;s21;s21;;s21s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545438 0.000000 3.112666 3.930509 0.000000 2.489152 1.499568 3.516375 0.000000 4.453468 5.196879 1.341805 4.579539 0.000000 3.402892 2.554098 3.597016 1.384233 4.398161 0.000000 1.101508 2.177772 2.784837 2.677891 4.082461 3.719096 0.000000 2.191733 1.099477 4.529892 2.139736 5.752953 2.709469 3.093655 0.000000 2.887269 2.217825 3.482874 1.096956 4.454300 2.120823 2.634852 3.099890 0.000000 5.079197 5.838138 2.123633 5.281138 1.094539 4.893969 4.881621 6.234362 5.318175 0.000000 1.101155 2.156190 4.032675 3.420752 5.359819 4.386661 1.764092 2.565771 3.814093 5.936400 0.000000 2.175073 1.101180 4.775342 2.137099 6.050551 3.369811 2.551099 1.775089 2.515073 6.779954 2.408676 0.000000 2.802159 3.536825 1.095436 3.077939 2.102231 3.510423 2.157504 4.352570 2.766421 3.086275 3.735505 4.196468 0.000000 5.136182 5.800161 2.129148 5.027057 1.091850 4.906140 4.581322 6.471418 4.677236 1.867290 6.057311 6.548249 2.444861 0.000000 4.196424 3.517239 3.601220 2.149870 4.100608 1.093312 4.300869 3.790873 2.428343 4.596656 5.248124 4.270859 3.543908 4.435329 0.000000 3.596426 2.799854 3.971592 2.150884 4.763307 1.093685 4.175373 2.530907 3.093885 5.050579 4.469607 3.726989 4.123317 5.441909 1.881858 0.000000 1.500682 2.526282 2.506522 3.076979 3.722410 3.410092 2.160869 2.724564 3.645353 4.071222 2.134245 3.460206 2.770365 4.631201 4.100646 3.300708 0.000000 2.206476 2.992758 3.466493 3.759335 4.562981 3.938687 3.091478 2.789061 4.504808 4.710507 2.444581 3.899103 3.851213 5.548536 4.730423 3.531560 1.095852 0.000000 2.547604 3.471255 1.461568 3.482560 2.469812 3.494146 2.744938 3.774987 3.860768 2.725615 3.335859 4.449216 2.196071 3.467398 3.845242 3.483450 1.346934 2.093602 0.000000 3.512573 4.360076 2.171510 4.350394 2.676221 4.085437 3.818458 4.461625 4.819427 2.468176 4.186667 5.389130 3.130727 3.765637 4.355547 3.850719 2.100159 2.372809 1.096020 0.000000 4.520055 3.115998 5.509968 2.201680 6.365272 2.154319 4.806517 3.195663 2.629977 6.974715 5.270531 3.293884 5.124429 6.701931 2.605130 2.672030 5.063569 5.496452 5.466761 6.155966 0.000000 5.440287 4.398599 5.566499 3.090064 6.138110 3.182599 5.249228 4.939210 2.621461 6.922670 6.322060 4.464215 4.959977 6.087529 2.874888 4.146684 6.059788 6.801944 6.102049 6.881763 2.300627 0.000000 4.749532 3.343401 6.385487 3.323357 7.367594 3.129571 5.479597 2.652695 4.234698 7.758393 5.201456 3.605402 6.249637 7.981255 3.978939 2.766936 5.070404 5.028249 5.794529 6.274693 2.303920 4.603443 0.000000 7.456834 5.943696 8.670540 5.318096 9.460107 5.290167 7.729886 5.860482 5.518724 10.072617 8.004451 5.705048 8.202129 9.674503 5.517254 5.612647 8.156117 8.467139 8.653053 9.312642 3.194102 3.943772 3.899417 0.000000 6.365756 4.868650 7.526124 4.178036 8.334887 4.150881 6.641866 4.825154 4.423585 8.948643 6.969444 4.723648 7.077019 8.582759 4.424614 4.517074 7.029677 7.374942 7.503236 8.172542 2.042010 3.076870 3.052555 1.152238 0.000000 8.854927 7.332941 10.116148 6.761638 10.886974 6.732900 9.124595 7.216717 6.926319 11.497742 9.348962 7.017311 9.630123 11.068643 6.922444 7.019761 9.585266 9.863791 10.103661 10.753802 4.646906 5.197558 5.139225 1.452896 2.605134 0.000000 9.269008 7.726857 10.621052 7.255090 11.408433 7.126140 9.651617 7.457683 7.561270 11.946806 9.720831 7.464201 10.215967 11.670485 7.383819 7.252430 9.914467 10.079635 10.478258 11.056979 5.116768 5.998980 5.148523 2.096585 3.150593 1.097830 0.000000 9.485028 7.994786 10.462892 7.253161 11.125781 7.126810 9.680158 7.947378 7.323233 11.733941 10.062300 7.736346 9.978281 11.223055 7.152417 7.481095 10.168024 10.510893 10.566987 11.200402 5.122373 5.278059 5.892014 2.096550 3.150690 1.097862 1.791502 0.000000 9.056969 7.552419 10.524073 7.105862 11.362666 7.276237 9.280466 7.501510 7.193965 12.040163 9.462661 7.082274 9.950189 11.522336 7.530608 7.623823 9.929242 10.229449 10.529237 11.252240 5.129980 5.585798 5.642008 2.095302 3.149544 1.097941 1.789312 1.788625 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:5,6,3,4,19,2,17,1;26,24,25;22;23;21/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3CHHHHHHHHHHC3HC3HPdClClC2N2CHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s3;s5;s6;s6;s1;s17;s3s17;s19;s4s6;s21;s21;;s21s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8069324 0.2120396 0.1825959 -100.25424 -100.25357 -14.17091 -10.15628 -10.13391 -10.09328 -10.08127 -10.06233 -10.05916 -10.05746 -10.05671 -10.05428 -10.05128 -9.09930 -9.09843 -7.12450 -7.12356 -7.11479 -7.11443 -7.11394 -7.11362 -3.44487 -2.18032 -2.17516 -2.14168 -0.99861 -0.87260 -0.84680 -0.83867 -0.80051 -0.76560 -0.75714 -0.75099 -0.68183 -0.62525 -0.60892 -0.59532 -0.56903 -0.54681 -0.53792 -0.53778 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0.000000 2.191395 1.099461 4.526279 2.139809 5.748571 2.710750 3.093441 0.000000 2.889486 2.217739 3.493995 1.096930 4.466109 2.120713 2.635987 3.099601 0.000000 5.079437 5.837508 2.123606 5.283080 1.094546 4.886614 4.882603 6.228816 5.330222 0.000000 1.101147 2.156327 4.033136 3.420493 5.360339 4.386212 1.764116 2.567454 3.814007 5.936717 0.000000 2.175430 1.101168 4.778319 2.136861 6.053645 3.370581 2.553753 1.775136 2.513291 6.781841 2.407707 0.000000 2.802821 3.537989 1.095455 3.078713 2.102337 3.501753 2.158345 4.350721 2.776241 3.086337 3.736020 4.201123 0.000000 5.136877 5.800744 2.129188 5.028205 1.091850 4.896184 4.582561 6.467794 4.688590 1.867302 6.058031 6.552588 2.445061 0.000000 4.195108 3.517460 3.595451 2.149897 4.093761 1.093332 4.294930 3.792202 2.428209 4.592719 5.247598 4.271035 3.535058 4.425412 0.000000 3.592931 2.800235 3.956024 2.150855 4.745463 1.093639 4.168193 2.533111 3.093757 5.032726 4.469091 3.728703 4.109290 5.423643 1.881822 0.000000 1.500723 2.525748 2.506608 3.079518 3.722406 3.409746 2.161084 2.721282 3.652438 4.071018 2.134203 3.459659 2.770521 4.631303 4.102969 3.295265 0.000000 2.206375 2.991881 3.466513 3.762558 4.562843 3.941682 3.091560 2.785684 4.511298 4.710108 2.444329 3.896758 3.851350 5.548503 4.736408 3.530843 1.095849 0.000000 2.547787 3.470683 1.461562 3.485144 2.469730 3.490747 2.745536 3.770461 3.870807 2.725412 3.336027 4.449838 2.196076 3.467363 3.845619 3.471710 1.346921 2.093548 0.000000 3.512650 4.359121 2.171485 4.353574 2.676046 4.083597 3.819052 4.456182 4.830172 2.467838 4.186723 5.388872 3.130726 3.765473 4.358685 3.839423 2.100082 2.372622 1.096028 0.000000 4.519627 3.115599 5.509242 2.201734 6.364019 2.154283 4.806746 3.192917 2.630249 6.972067 5.270308 3.295526 5.125598 6.701812 2.605412 2.671700 5.061926 5.494165 5.464657 6.152923 0.000000 5.440612 4.396655 5.577308 3.089489 6.151822 3.184394 5.249464 4.936297 2.620189 6.936934 6.320137 4.460713 4.969246 6.102361 2.878463 4.148500 6.064690 6.806310 6.110723 6.891971 2.300641 0.000000 4.748230 3.345136 6.374713 3.324023 7.353909 3.128060 5.479546 2.651546 4.235781 7.740876 5.203204 3.612511 6.244020 7.969588 3.977101 2.764145 5.061297 5.017496 5.781439 6.257621 2.303997 4.603546 0.000000 7.456693 5.942912 8.671454 5.317942 9.460715 5.290112 7.732611 5.856174 5.518702 10.070277 8.004175 5.706846 8.206637 9.677936 5.517519 5.612432 8.152985 8.461321 8.650123 9.307308 3.193998 3.942379 3.900529 0.000000 6.365562 4.867925 7.526718 4.177981 8.335117 4.150726 6.644110 4.820954 4.423877 8.946269 6.969175 4.725524 7.080876 8.585427 4.424861 4.516545 7.026844 7.369859 7.500487 8.167720 2.041892 3.076211 3.052968 1.152239 0.000000 8.854797 7.332075 10.117358 6.761391 10.887956 6.732939 9.127713 7.212323 6.926020 11.495454 9.348633 7.018968 9.635215 11.072827 6.922753 7.019824 9.581844 9.857279 10.100557 10.747986 4.646811 5.195662 5.140826 1.452896 2.605134 0.000000 9.269053 7.726813 10.620042 7.255581 11.406333 7.126890 9.654747 7.454159 7.561667 11.940903 9.721273 7.467132 10.219419 11.671447 7.384776 7.253233 9.910060 10.072127 10.473181 11.048528 5.117235 5.998020 5.150474 2.096710 3.150716 1.097985 0.000000 9.484836 7.993771 10.464670 7.252684 11.127602 7.126684 9.682663 7.943205 7.322596 11.732994 10.061757 7.737462 9.983288 11.227787 7.152531 7.481085 10.165492 10.505796 10.564959 11.196222 5.122139 5.276352 5.893056 2.096587 3.150720 1.097999 1.791771 0.000000 9.056800 7.550918 10.527188 7.105123 11.366202 7.275866 9.284464 7.496176 7.193187 12.040271 9.461798 7.083114 9.957393 11.529730 7.530550 7.623491 9.925830 10.222193 10.527019 11.247219 5.129577 5.582616 5.644166 2.095383 3.149557 1.098102 1.789604 1.788894 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:5,6,3,4,19,2,17,1;26,24,25;22;23;21/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3CHHHHHHHHHHC3HC3HPdClClC2N2CHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s3;s5;s6;s6;s1;s17;s3s17;s19;s4s6;s21;s21;;s21s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8070069 0.2119772 0.1827344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 6 1 1 1 0.000041701 0.000026414 0.000007009 -0.000030634 -0.000018661 -0.000007550 -0.000000366 -0.000003308 -0.000002859 0.000008885 0.000012743 0.000007596 -0.000001873 0.000000753 -0.000003112 0.000001264 -0.000009571 0.000004604 -0.000002929 0.000002198 -0.000001558 -0.000010877 0.000012814 0.000011928 0.000013686 -0.000006265 -0.000011320 -0.000001220 -0.000002640 -0.000002737 0.000000545 -0.000002013 0.000000112 0.000006567 -0.000000884 -0.000003837 -0.000002082 -0.000000002 0.000006224 -0.000000775 -0.000000100 0.000000487 -0.000003348 0.000006778 -0.000011184 0.000004364 0.000013581 0.000017458 -0.000023978 -0.000032340 -0.000003801 -0.000001164 -0.000000345 -0.000001249 0.000013539 0.000003480 0.000000612 -0.000000515 -0.000002366 -0.000001867 0.000005082 -0.000001489 -0.000003131 0.000017200 -0.000001392 0.000022465 -0.000017899 -0.000004387 -0.000014868 -0.000000734 0.000003181 -0.000001502 -0.000014552 0.000003366 -0.000011167 -0.000074667 0.000009783 -0.000007977 0.000028489 -0.000081389 -0.000040597 0.000022879 0.000067838 -0.000042972 0.000023410 0.000004221 0.000094792 0.000094792 0.000021664 7 -1491.41337613 PT5442.500S 2022-03-20T11:17:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 C C C C C C H H H H H H H H H H C H C H Pd Cl Cl C N C H H H 0.074773 0.119285 -0.013603 -0.139007 -0.019694 0.134086 0.009923 0.013994 0.066443 0.015352 0.016560 0.035685 -0.013308 0.025266 0.085703 0.067979 -0.095268 0.002318 0.031379 -0.017621 -0.125352 -0.278305 -0.282501 -0.249318 0.183565 0.083370 0.090434 0.089823 0.088038 -0.00000 -100.25425 -100.25358 -14.17092 -10.15629 -10.13395 -10.09327 -10.08126 -10.06235 -10.05916 -10.05749 -10.05671 -10.05428 -10.05129 -9.09931 -9.09845 -7.12451 -7.12357 -7.11480 -7.11444 -7.11396 -7.11364 -3.44487 -2.18033 -2.17516 -2.14168 -0.99861 -0.87260 -0.84678 -0.83867 -0.80053 -0.76562 -0.75715 -0.75100 -0.68186 -0.62526 -0.60886 -0.59531 -0.56905 -0.54682 -0.53790 -0.53776 -0.52915 -0.52684 -0.49229 -0.48726 -0.46898 -0.44385 -0.44152 -0.43875 -0.42526 -0.41810 -0.40846 -0.39891 -0.39112 -0.37001 -0.36688 -0.36485 -0.36239 -0.35578 -0.34474 -0.31717 -0.31230 -0.30271 -0.29285 -0.27503 -0.26594 -0.26233 -0.05899 -0.01801 -0.00231 0.02067 0.03280 0.06162 0.08251 0.09906 0.10136 0.10918 0.12172 0.12992 0.14156 0.14670 0.14898 0.15115 0.16591 0.16697 0.16942 0.18329 0.18965 0.19341 0.20274 0.20534 0.21689 0.24177 0.24546 0.26593 0.28244 0.28865 0.31426 0.33447 0.34506 0.35994 0.37062 0.38694 0.40977 0.41761 0.43264 0.43783 0.44754 0.45016 0.45466 0.46053 0.46444 0.47009 0.48844 0.49638 0.50542 0.51562 0.54120 0.54903 0.55707 0.56960 0.57397 0.58012 0.59354 0.60705 0.61589 0.64015 0.64649 0.64726 0.64801 0.65435 0.66024 0.67181 0.67752 0.69191 0.69622 0.69979 0.70431 0.70835 0.71163 0.71596 0.72070 0.73577 0.73883 0.74104 0.75093 0.76059 0.77120 0.78350 0.79596 0.81702 0.82802 0.84132 0.84647 0.85384 0.86349 0.87200 0.87427 0.87953 0.88576 0.89375 0.90130 0.90735 0.91590 0.92675 0.93971 0.95989 0.96533 0.99995 1.01027 1.02423 1.03486 1.03867 1.04192 1.07711 1.09133 1.12031 1.12612 1.13923 1.15293 1.16849 1.19004 1.20994 1.21315 1.22089 1.23902 1.25276 1.28399 1.29621 1.30707 1.31974 1.34868 1.36677 1.40455 1.44742 1.46134 1.48200 1.49428 1.51027 1.52831 1.53528 1.55110 1.58032 1.58791 1.60976 1.63952 1.64736 1.66461 1.67997 1.69648 1.71304 1.72507 1.73755 1.73763 1.74467 1.76065 1.77611 1.77772 1.78709 1.79374 1.81179 1.82964 1.83653 1.85093 1.86815 1.87313 1.87769 1.89710 1.91855 1.93639 1.96717 1.99007 1.99693 1.99768 2.00303 2.02409 2.02990 2.03806 2.07728 2.10127 2.11345 2.11680 2.13059 2.15734 2.18455 2.19151 2.20075 2.20591 2.24095 2.29286 2.29669 2.31224 2.31753 2.32381 2.32904 2.33429 2.33451 2.34619 2.35420 2.36116 2.37978 2.38700 2.38887 2.40434 2.42513 2.42778 2.45939 2.47288 2.52160 2.53566 2.55661 2.59475 2.63695 2.65754 2.68190 2.71371 2.72930 2.73525 2.73661 2.76423 2.80077 2.81254 2.84319 2.87346 2.88985 2.92706 2.93501 2.95710 2.96222 2.96669 3.02700 3.12434 3.23611 3.26052 3.38202 51.34412 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 H H H C H C H Pd Cl Cl C N C H H H 0.075238 0.119170 -0.013446 -0.139434 -0.019831 0.134465 0.009773 0.014007 0.066533 0.015372 0.016515 0.035539 -0.013302 0.025233 0.085683 0.067952 -0.095370 0.002419 0.031264 -0.017595 -0.125440 -0.278331 -0.282370 -0.249258 0.183597 0.083122 0.090490 0.089884 0.088119 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2914 -0.3766 0.8781 4.3964 -64.9643 -124.2528 -110.7602 1.4192 3.0949 -4.7244 35.0281 -24.2604 -10.7677 1.4192 3.0949 -4.7244 392.8005 1.3398 -3.5858 1.0087 11.1980 -10.2009 20.5245 0.8270 -0.3194 -2.6517 -4634.2386 -1369.8050 -465.9453 18.8095 143.2027 -0.5144 -6.5700 3.5231 1.6391 -1187.5477 -1036.7144 -304.1906 -9.2051 -3.9811 5.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1491.4133761 6.614E-9 5.764E-6 26.0517453,-18.903926,-7.1478193,0.8159927,2.2379058,-1.8215313 C01 [X(C10H15Cl2N1Pd1)] 1.6852868 -0.114784 0.3721065 -0.000007502 0.000002961 -0.000012794 0.000006093 -0.000014778 -0.000009411 0.000008023 0.000001063 -0.000003391 -0.000001695 0.000023710 0.000006536 0.000000658 0.000000372 0.000003253 -0.000006701 -0.000003710 0.000003364 0.000006477 -0.000002340 -0.000001756 -0.000000520 0.000000527 -0.000000170 -0.000000132 -0.000001648 0.000000025 -0.000000353 0.000001702 0.000001355 0.000003927 -0.000003608 0.000001404 -0.000011802 0.000002069 0.000006841 0.000000906 -0.000000842 -0.000001538 0.000000201 0.000000673 0.000001641 -0.000002997 0.000000102 -0.000002101 0.000003076 -0.000000519 -0.000001255 -0.000000549 0.000000056 0.000010717 0.000006463 -0.000000803 -0.000005285 -0.000012631 0.000000439 0.000005546 -0.000000841 0.000001541 0.000000930 -0.000002067 -0.000002200 0.000008477 0.000007383 -0.000003774 -0.000002447 0.000002525 -0.000003517 -0.000006746 -0.000002030 -0.000010648 0.000001313 0.000003650 0.000008593 -0.000001869 0.000008540 0.000004065 0.000000294 -0.000004579 0.000008430 0.000004363 -0.000001081 -0.000008593 0.000004171 -0.000002438 0.000000677 -0.000011465 311.4397 AuxInfo=1/1/N:5,6,3,4,19,2,17,1;26,24,25;22;23;21/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3CHHHHHHHHHHC3HC3HPdClClC2N2CHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s3;s5;s6;s6;s1;s17;s3s17;s19;s4s6;s21;s21;;s21s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C4-66 YAHMED Reopt DREAM596_imbeggingyou ES64L-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:5,6,3,4,19,2,17,1;26,24,25;22;23;21/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3CHHHHHHHHHHC3HC3HPdClClC2N2CHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s3;s5;s6;s6;s1;s17;s3s17;s19;s4s6;s21;s21;;s21s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Reopt DREAM596_imbeggingyou Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 17 17 19 21 21 21 24 24 26 26 26 2 7 11 17 4 8 12 5 13 19 6 9 21 10 14 15 16 21 18 19 20 22 23 25 25 26 27 28 29 1.5454 1.1015 1.1011 1.5007 1.4996 1.0995 1.1012 1.3418 1.0955 1.4616 1.3842 1.0969 2.2017 1.0945 1.0919 1.0933 1.0936 2.1543 1.0958 1.3469 1.096 2.3006 2.304 2.0419 1.1522 1.4529 1.098 1.098 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 13 2 2 2 6 9 3 3 10 4 4 15 15 16 1 1 18 3 3 17 4 4 4 6 6 6 22 23 24 24 24 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 17 17 17 19 19 19 21 21 21 21 21 21 21 21 26 26 26 26 26 26 7 11 17 11 17 17 4 8 12 8 12 12 13 19 19 6 9 21 9 21 10 14 14 15 16 16 21 21 18 19 19 17 20 20 22 23 25 22 23 25 25 25 27 28 29 28 29 29 109.6006 107.9483 112.016 106.4323 111.3708 109.259 109.6567 110.7682 109.4176 109.8788 109.5451 107.5397 118.8686 123.4664 117.6611 124.6403 116.4699 113.2875 116.9863 100.3441 120.9627 121.7264 117.3108 119.9371 120.0032 118.7386 101.6576 106.0277 115.4812 126.8561 117.6042 126.3332 115.4727 118.1923 86.6293 95.0502 159.8037 91.1936 89.05 163.113 90.0049 89.0432 109.7802 109.7696 109.667 109.359 109.156 109.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 22 25 21 22 25 21 21 24 25 21 24 25 23 26 24 23 26 24 4 23 23 4 23 23 -1 -1 -1 -2 -2 -2 181.6795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9801 179.4521 178.1482 179.9405 178.7605 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 11 11 11 17 17 17 2 2 7 7 11 11 1 1 1 8 8 8 12 12 12 13 13 19 19 5 5 13 13 2 2 9 9 2 2 2 9 9 9 15 15 15 16 16 16 1 1 18 18 4 4 4 6 6 6 22 22 22 23 23 23 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 6 6 6 6 6 6 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 2 2 2 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 19 19 19 19 6 6 6 6 21 21 21 21 21 21 21 21 21 21 21 21 19 19 19 19 26 26 26 26 26 26 26 26 26 26 26 26 4 8 12 4 8 12 4 8 12 18 19 18 19 18 19 6 9 21 6 9 21 6 9 21 10 14 10 14 17 20 17 20 15 16 15 16 22 23 25 22 23 25 22 23 25 22 23 25 3 20 3 20 27 28 29 27 28 29 27 28 29 27 28 29 -53.0188 -174.4602 67.1527 -168.5492 70.0094 -48.3777 71.1221 -50.3193 -168.7064 77.9823 -99.1504 -158.8706 23.9967 -41.5806 141.2867 -94.7886 68.9817 -175.38 27.186 -169.0437 -53.4054 145.1176 -51.1121 64.5262 179.6538 -0.2373 0.3914 -179.4997 179.1121 -0.383 -0.1587 -179.6537 161.0941 -5.6197 -2.6004 -169.3142 -143.512 38.3398 -62.7108 -18.6335 163.2183 62.1677 35.2391 -142.2762 -58.7132 159.994 -17.5213 66.0416 -0.9754 178.5074 -178.0545 1.4283 122.4792 -117.5759 2.5055 -61.867 58.0779 178.1594 -156.7805 -36.8355 83.2459 20.9209 140.8658 -99.0528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00000 0.00072 0.00267 0.00352 0.00449 0.00618 0.00649 0.00843 0.01602 0.01674 0.01809 0.02284 0.02384 0.02482 0.02536 0.02576 0.02660 0.02901 0.02964 0.03230 0.03306 0.03572 0.03594 0.03939 0.04090 0.04090 0.04293 0.04607 0.04806 0.05030 0.05657 0.06125 0.06213 0.06522 0.07370 0.07532 0.08438 0.09889 0.10013 0.10185 0.10542 0.10603 0.10848 0.11222 0.11935 0.12114 0.12508 0.12827 0.14250 0.14271 0.14746 0.14965 0.15613 0.17418 0.18060 0.20432 0.23656 0.28981 0.32424 0.33718 0.34489 0.34563 0.34958 0.35325 0.35334 0.35720 0.35740 0.35779 0.35956 0.36067 0.36155 0.36506 0.36653 0.36784 0.37061 0.37250 0.37449 0.48715 0.63233 0.64172 1.36778 Angle between NR and scaled steps= 0.34 degrees. Angle between quadratic step and forces= 87.77 degrees. 1 2 3 4 0.02378664 0.00097570 0.00000117 0.00000000 0.00094557 0.00000096 0.00000041 0.00000041 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 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 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 2.92047 2.08157 2.08087 2.83596 2.83379 2.07768 2.08091 2.53566 2.07011 2.76195 2.61584 2.07290 4.16067 2.06839 2.06330 2.06610 2.06668 4.07100 2.07085 2.54531 2.07119 4.34758 4.35392 3.85862 2.17742 2.74557 2.07489 2.07492 2.07511 1.91289 1.88405 1.95505 1.85759 1.94379 1.90693 1.91387 1.93327 1.90970 1.91775 1.91192 1.87692 2.07465 2.15490 2.05357 2.17538 2.03278 1.97724 2.04180 1.75133 2.11120 2.12453 2.04746 2.09330 2.09445 2.07238 1.77426 1.85053 2.01553 2.21406 2.05258 2.20493 2.01538 2.06284 1.51197 1.65894 2.78910 1.59163 1.55422 2.84686 1.57088 1.55410 1.91603 1.91584 1.91405 1.90867 1.90513 1.90400 3.17091 3.14125 3.13203 3.10927 3.14055 3.11996 -0.92535 -3.04490 1.17204 -2.94174 1.22189 -0.84435 1.24131 -0.87824 -2.94448 1.36105 -1.73050 -2.77282 0.41882 -0.72572 2.46592 -1.65437 1.20396 -3.06096 0.47448 -2.95037 -0.93210 2.53278 -0.89207 1.12620 3.13555 -0.00414 0.00683 -3.13286 3.12610 -0.00668 -0.00277 -3.13555 2.81162 -0.09808 -0.04539 -2.95509 -2.50476 0.66916 -1.09451 -0.32522 2.84870 1.08503 0.61504 -2.48319 -1.02474 2.79242 -0.30580 1.15264 -0.01702 3.11554 -3.10764 0.02493 2.13767 -2.05209 0.04373 -1.07978 1.01365 3.10947 -2.73634 -0.64290 1.45291 0.36514 2.45857 -1.72880 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 0.00000 0.00001 -0.00000 -0.00008 0.00009 -0.00000 -0.00000 -0.00000 -0.00006 -0.00000 -0.00003 -0.00007 -0.00008 0.00017 -0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00019 0.00001 0.00004 0.00008 -0.00001 0.00003 -0.00001 -0.00014 0.00008 -0.00015 0.00007 0.00011 0.00001 -0.00001 -0.00000 0.00004 -0.00000 -0.00003 0.00011 -0.00014 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00014 -0.00008 0.00008 -0.00003 0.00010 0.00009 -0.00018 0.00021 -0.00028 0.00009 -0.00013 0.00050 -0.00040 0.00016 -0.00001 -0.00085 -0.00014 -0.00002 0.00033 -0.00001 -0.00006 -0.00007 0.00007 0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00014 -0.00019 -0.00012 -0.00016 -0.00013 -0.00018 0.00019 0.00023 0.00032 0.00026 0.00030 0.00039 0.00038 0.00043 0.00051 -0.00001 -0.00000 0.00004 0.00004 0.00010 0.00027 0.00015 0.00032 0.00003 -0.00001 -0.00002 -0.00005 -0.00001 0.00013 0.00033 0.00008 0.00021 0.00041 0.00010 0.00031 -0.00049 0.00006 0.00027 -0.00053 0.00037 0.00019 0.00032 0.00015 -0.08813 -0.08847 -0.08918 -0.08429 -0.08463 -0.08534 -0.08642 -0.08676 -0.08747 -0.08660 -0.08694 -0.08766 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00007 0.00000 0.00001 -0.00000 -0.00008 0.00009 -0.00000 -0.00000 -0.00000 -0.00006 -0.00000 -0.00003 -0.00007 -0.00008 0.00017 -0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00019 0.00001 0.00004 0.00008 -0.00001 0.00003 -0.00001 -0.00014 0.00008 -0.00015 0.00007 0.00011 0.00001 -0.00001 -0.00000 0.00004 -0.00000 -0.00003 0.00011 -0.00014 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00014 -0.00008 0.00008 -0.00003 0.00010 0.00009 -0.00018 0.00021 -0.00028 0.00009 -0.00012 0.00050 -0.00039 0.00016 -0.00001 -0.00085 -0.00014 -0.00002 0.00033 -0.00001 -0.00006 -0.00007 0.00007 0.00002 0.00002 0.00005 -0.00001 -0.00001 -0.00014 -0.00019 -0.00012 -0.00016 -0.00013 -0.00018 0.00019 0.00023 0.00032 0.00026 0.00030 0.00039 0.00038 0.00043 0.00051 -0.00001 -0.00000 0.00004 0.00004 0.00010 0.00027 0.00015 0.00032 0.00003 -0.00001 -0.00002 -0.00005 -0.00001 0.00013 0.00033 0.00008 0.00021 0.00041 0.00010 0.00031 -0.00049 0.00006 0.00026 -0.00053 0.00037 0.00019 0.00032 0.00015 -0.08813 -0.08847 -0.08919 -0.08428 -0.08463 -0.08534 -0.08641 -0.08676 -0.08747 -0.08660 -0.08694 -0.08766 2.92046 2.08156 2.08088 2.83592 2.83381 2.07767 2.08090 2.53566 2.07010 2.76195 2.61583 2.07289 4.16074 2.06839 2.06330 2.06610 2.06668 4.07108 2.07086 2.54532 2.07119 4.34750 4.35401 3.85861 2.17741 2.74557 2.07483 2.07492 2.07508 1.91282 1.88397 1.95522 1.85759 1.94378 1.90691 1.91389 1.93331 1.90951 1.91776 1.91196 1.87700 2.07463 2.15492 2.05356 2.17524 2.03286 1.97709 2.04187 1.75144 2.11121 2.12452 2.04746 2.09334 2.09445 2.07235 1.77437 1.85039 2.01555 2.21402 2.05260 2.20489 2.01539 2.06287 1.51198 1.65908 2.78902 1.59171 1.55418 2.84696 1.57097 1.55391 1.91624 1.91556 1.91414 1.90855 1.90563 1.90360 3.17106 3.14124 3.13118 3.10913 3.14053 3.12029 -0.92536 -3.04497 1.17197 -2.94167 1.22191 -0.84433 1.24136 -0.87824 -2.94449 1.36091 -1.73069 -2.77293 0.41866 -0.72585 2.46574 -1.65419 1.20419 -3.06064 0.47474 -2.95006 -0.93171 2.53316 -0.89165 1.12670 3.13554 -0.00415 0.00687 -3.13282 3.12619 -0.00642 -0.00262 -3.13523 2.81165 -0.09809 -0.04540 -2.95514 -2.50476 0.66929 -1.09418 -0.32514 2.84891 1.08544 0.61514 -2.48288 -1.02523 2.79248 -0.30554 1.15211 -0.01666 3.11573 -3.10732 0.02508 2.04954 -2.14055 -0.04546 -1.16407 0.92903 3.02412 -2.82275 -0.72966 1.36544 0.27854 2.37163 -1.81646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.161700 0.023780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.085191e-07 def2SVP (5D, 7F) 314 A 296 A 296 519 314 67 67 1231.2810962055 29 29 29 1.00e+00 60 F 0.000000 1.545444 0.000000 3.113167 3.930755 0.000000 2.489232 1.499577 3.518028 0.000000 4.453954 5.196917 1.341814 4.581137 0.000000 3.401037 2.554346 3.589344 1.384241 4.389507 0.000000 1.101520 2.178044 2.785774 2.676098 4.083552 3.713545 0.000000 2.191395 1.099461 4.526279 2.139809 5.748571 2.710750 3.093441 0.000000 2.889486 2.217739 3.493995 1.096930 4.466109 2.120713 2.635987 3.099601 0.000000 5.079437 5.837508 2.123606 5.283080 1.094546 4.886614 4.882603 6.228816 5.330222 0.000000 1.101147 2.156327 4.033136 3.420493 5.360339 4.386212 1.764116 2.567454 3.814007 5.936717 0.000000 2.175430 1.101168 4.778319 2.136861 6.053645 3.370581 2.553753 1.775136 2.513291 6.781841 2.407707 0.000000 2.802821 3.537989 1.095455 3.078713 2.102337 3.501753 2.158345 4.350721 2.776241 3.086337 3.736020 4.201123 0.000000 5.136877 5.800744 2.129188 5.028205 1.091850 4.896184 4.582561 6.467794 4.688590 1.867302 6.058031 6.552588 2.445061 0.000000 4.195108 3.517460 3.595451 2.149897 4.093761 1.093332 4.294930 3.792202 2.428209 4.592719 5.247598 4.271035 3.535058 4.425412 0.000000 3.592931 2.800235 3.956024 2.150855 4.745463 1.093639 4.168193 2.533111 3.093757 5.032726 4.469091 3.728703 4.109290 5.423643 1.881822 0.000000 1.500723 2.525748 2.506608 3.079518 3.722406 3.409746 2.161084 2.721282 3.652438 4.071018 2.134203 3.459659 2.770521 4.631303 4.102969 3.295265 0.000000 2.206375 2.991881 3.466513 3.762558 4.562843 3.941682 3.091560 2.785684 4.511298 4.710108 2.444329 3.896758 3.851350 5.548503 4.736408 3.530843 1.095849 0.000000 2.547787 3.470683 1.461562 3.485144 2.469730 3.490747 2.745536 3.770461 3.870807 2.725412 3.336027 4.449838 2.196076 3.467363 3.845619 3.471710 1.346921 2.093548 0.000000 3.512650 4.359121 2.171485 4.353574 2.676046 4.083597 3.819052 4.456182 4.830172 2.467838 4.186723 5.388872 3.130726 3.765473 4.358685 3.839423 2.100082 2.372622 1.096028 0.000000 4.519627 3.115599 5.509242 2.201734 6.364019 2.154283 4.806746 3.192917 2.630249 6.972067 5.270308 3.295526 5.125598 6.701812 2.605412 2.671700 5.061926 5.494165 5.464657 6.152923 0.000000 5.440612 4.396655 5.577308 3.089489 6.151822 3.184394 5.249464 4.936297 2.620189 6.936934 6.320137 4.460713 4.969246 6.102361 2.878463 4.148500 6.064690 6.806310 6.110723 6.891971 2.300641 0.000000 4.748230 3.345136 6.374713 3.324023 7.353909 3.128060 5.479546 2.651546 4.235781 7.740876 5.203204 3.612511 6.244020 7.969588 3.977101 2.764145 5.061297 5.017496 5.781439 6.257621 2.303997 4.603546 0.000000 7.456693 5.942912 8.671454 5.317942 9.460715 5.290112 7.732611 5.856174 5.518702 10.070277 8.004175 5.706846 8.206637 9.677936 5.517519 5.612432 8.152985 8.461321 8.650123 9.307308 3.193998 3.942379 3.900529 0.000000 6.365562 4.867925 7.526718 4.177981 8.335117 4.150726 6.644110 4.820954 4.423877 8.946269 6.969175 4.725524 7.080876 8.585427 4.424861 4.516545 7.026844 7.369859 7.500487 8.167720 2.041892 3.076211 3.052968 1.152239 0.000000 8.854797 7.332075 10.117358 6.761391 10.887956 6.732939 9.127713 7.212323 6.926020 11.495454 9.348633 7.018968 9.635215 11.072827 6.922753 7.019824 9.581844 9.857279 10.100557 10.747986 4.646811 5.195662 5.140826 1.452896 2.605134 0.000000 9.269053 7.726813 10.620042 7.255581 11.406333 7.126890 9.654747 7.454159 7.561667 11.940903 9.721273 7.467132 10.219419 11.671447 7.384776 7.253233 9.910060 10.072127 10.473181 11.048528 5.117235 5.998020 5.150474 2.096710 3.150716 1.097985 0.000000 9.484836 7.993771 10.464670 7.252684 11.127602 7.126684 9.682663 7.943205 7.322596 11.732994 10.061757 7.737462 9.983288 11.227787 7.152531 7.481085 10.165492 10.505796 10.564959 11.196222 5.122139 5.276352 5.893056 2.096587 3.150720 1.097999 1.791771 0.000000 9.056800 7.550918 10.527188 7.105123 11.366202 7.275866 9.284464 7.496176 7.193187 12.040271 9.461798 7.083114 9.957393 11.529730 7.530550 7.623491 9.925830 10.222193 10.527019 11.247219 5.129577 5.582616 5.644166 2.095383 3.149557 1.098102 1.789604 1.788894 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:5,6,3,4,19,2,17,1;26,24,25;22;23;21/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:29CCC3CC3CHHHHHHHHHHC3HC3HPdClClC2N2CHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s3;s5;s6;s6;s1;s17;s3s17;s19;s4s6;s21;s21;;s21s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8070069 0.2119772 0.1827344 1 -1491.41337613 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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=981728935. 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. 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= 1.73D+02 8.22D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.70D-14 1.11D-09 XBig12= 2.27D+01 1.20D+00. 87 vectors produced by pass 2 Test12= 1.70D-14 1.11D-09 XBig12= 1.12D+00 2.43D-01. 87 vectors produced by pass 3 Test12= 1.70D-14 1.11D-09 XBig12= 1.92D-02 1.98D-02. 87 vectors produced by pass 4 Test12= 1.70D-14 1.11D-09 XBig12= 1.65D-04 1.52D-03. 87 vectors produced by pass 5 Test12= 1.70D-14 1.11D-09 XBig12= 6.89D-07 9.40D-05. 56 vectors produced by pass 6 Test12= 1.70D-14 1.11D-09 XBig12= 2.02D-09 4.54D-06. 12 vectors produced by pass 7 Test12= 1.70D-14 1.11D-09 XBig12= 4.94D-12 2.70D-07. 3 vectors produced by pass 8 Test12= 1.70D-14 1.11D-09 XBig12= 1.29D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 593 with 90 vectors. Isotropic polarizability for W= 0.000000 176.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7566.300S 2022-03-20T11:27:50.000 -100.25425 -100.25358 -14.17092 -10.15629 -10.13395 -10.09327 -10.08126 -10.06235 -10.05915 -10.05749 -10.05671 -10.05428 -10.05129 -9.09931 -9.09845 -7.12451 -7.12357 -7.11480 -7.11444 -7.11396 -7.11364 -3.44487 -2.18033 -2.17516 -2.14168 -0.99861 -0.87260 -0.84678 -0.83867 -0.80053 -0.76562 -0.75715 -0.75100 -0.68186 -0.62526 -0.60886 -0.59531 -0.56905 -0.54682 -0.53790 -0.53775 -0.52915 -0.52684 -0.49229 -0.48726 -0.46898 -0.44385 -0.44152 -0.43875 -0.42526 -0.41810 -0.40846 -0.39891 -0.39112 -0.37001 -0.36688 -0.36485 -0.36239 -0.35578 -0.34474 -0.31717 -0.31230 -0.30271 -0.29285 -0.27503 -0.26594 -0.26233 -0.05899 -0.01801 -0.00231 0.02067 0.03280 0.06162 0.08251 0.09906 0.10136 0.10918 0.12172 0.12992 0.14156 0.14670 0.14898 0.15115 0.16591 0.16697 0.16942 0.18329 0.18965 0.19341 0.20274 0.20534 0.21689 0.24177 0.24546 0.26593 0.28244 0.28865 0.31426 0.33447 0.34506 0.35994 0.37062 0.38694 0.40977 0.41761 0.43264 0.43783 0.44754 0.45016 0.45466 0.46053 0.46444 0.47009 0.48844 0.49638 0.50542 0.51562 0.54120 0.54903 0.55707 0.56960 0.57397 0.58012 0.59354 0.60705 0.61589 0.64015 0.64649 0.64726 0.64801 0.65435 0.66024 0.67181 0.67752 0.69191 0.69622 0.69979 0.70431 0.70835 0.71163 0.71596 0.72070 0.73577 0.73883 0.74104 0.75093 0.76059 0.77120 0.78350 0.79596 0.81702 0.82802 0.84132 0.84647 0.85384 0.86349 0.87200 0.87427 0.87953 0.88576 0.89375 0.90130 0.90735 0.91590 0.92675 0.93971 0.95989 0.96533 0.99995 1.01027 1.02423 1.03486 1.03867 1.04192 1.07711 1.09133 1.12031 1.12612 1.13923 1.15293 1.16849 1.19004 1.20994 1.21315 1.22089 1.23902 1.25276 1.28399 1.29621 1.30707 1.31974 1.34868 1.36677 1.40455 1.44742 1.46134 1.48200 1.49428 1.51027 1.52831 1.53528 1.55110 1.58032 1.58791 1.60976 1.63952 1.64736 1.66461 1.67997 1.69648 1.71304 1.72507 1.73755 1.73763 1.74467 1.76065 1.77611 1.77772 1.78709 1.79375 1.81179 1.82964 1.83653 1.85093 1.86815 1.87313 1.87769 1.89710 1.91855 1.93639 1.96717 1.99007 1.99693 1.99768 2.00303 2.02409 2.02990 2.03806 2.07728 2.10127 2.11345 2.11680 2.13059 2.15734 2.18455 2.19151 2.20075 2.20591 2.24095 2.29286 2.29669 2.31224 2.31753 2.32381 2.32904 2.33429 2.33451 2.34619 2.35420 2.36116 2.37978 2.38700 2.38887 2.40434 2.42513 2.42778 2.45939 2.47288 2.52160 2.53566 2.55661 2.59475 2.63695 2.65754 2.68190 2.71371 2.72930 2.73525 2.73661 2.76423 2.80077 2.81254 2.84319 2.87346 2.88985 2.92706 2.93501 2.95710 2.96222 2.96669 3.02700 3.12434 3.23611 3.26052 3.38202 51.34411 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 H H H C H C H Pd Cl Cl C N C H H H 0.075238 0.119171 -0.013445 -0.139433 -0.019830 0.134466 0.009773 0.014007 0.066533 0.015372 0.016515 0.035539 -0.013302 0.025233 0.085683 0.067952 -0.095371 0.002419 0.031264 -0.017595 -0.125442 -0.278331 -0.282369 -0.249256 0.183595 0.083123 0.090490 0.089884 0.088118 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 17 19 21 22 23 24 25 26 C C C C C C C C Pd Cl Cl C N C 0.101526 0.168717 -0.026748 -0.072900 0.020775 0.288100 -0.092952 0.013670 -0.125442 -0.278331 -0.282369 -0.249256 0.183595 0.351615 -0.00000 218.213 -14.601 183.359 14.421 -6.294 127.404 231.842 -22.241 267.959 17.672 -5.157 180.114 -0.0027 0.0017 0.0023 0.7014 1.3003 5.9948 7.5529 20.4319 27.1065 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 7.4415 20.4256 27.0776 35.8884 41.1520 69.1168 101.4513 108.6701 116.0196 138.2903 156.6065 165.3695 178.6622 193.6469 228.0498 253.0532 261.9318 274.6021 326.5857 372.3544 383.8535 390.0276 411.6373 422.9882 447.3682 452.4992 530.4131 604.5157 679.3074 754.6589 813.1428 833.2263 871.8572 917.1202 952.1405 964.2210 978.9879 982.7130 993.4411 1011.1904 1023.6132 1024.0256 1024.3768 1038.4387 1045.0928 1084.1861 1165.4666 1202.1326 1218.4372 1252.5353 1272.3396 1285.3351 1311.4526 1321.4953 1369.4207 1370.0312 1391.9346 1415.7558 1416.7285 1435.3234 1441.0293 1451.4296 1595.8960 1691.2965 1756.8787 2475.2825 3089.3620 3100.6755 3101.0079 3142.5614 3169.5703 3176.4338 3178.5396 3183.5294 3194.5639 3200.7218 3205.2698 3211.9853 3213.6718 3288.4853 3296.1455 1.0244 5.1345 4.4669 4.9724 5.0693 4.2671 5.2718 5.5278 5.3850 2.2797 7.6561 5.9911 4.6515 5.8892 5.1703 2.3361 3.2117 8.4727 31.1681 2.8135 10.2242 3.5116 2.3322 3.9478 4.7016 1.9338 2.2708 2.6234 1.5057 1.1979 1.5038 1.9906 1.6573 1.5518 1.3126 1.5053 1.5386 2.1779 1.7840 1.3436 1.4834 1.4844 1.4863 1.8059 1.1745 1.3173 1.7521 1.3368 1.3774 1.1747 1.2545 1.2966 1.4022 1.3395 1.3107 1.3017 1.2092 1.0359 1.0364 1.2478 1.1918 1.2806 3.9039 5.6077 6.6600 12.6423 1.0617 1.0637 1.0353 1.1046 1.1037 1.0570 1.0610 1.0860 1.0917 1.0940 1.0952 1.1051 1.1056 1.1171 1.1202 0.0000 0.0013 0.0019 0.0038 0.0051 0.0120 0.0320 0.0385 0.0427 0.0257 0.1106 0.0965 0.0875 0.1301 0.1584 0.0881 0.1298 0.3764 1.9586 0.2298 0.8876 0.3147 0.2328 0.4162 0.5544 0.2333 0.3764 0.5648 0.4094 0.4019 0.5858 0.8143 0.7422 0.7690 0.7011 0.8246 0.8688 1.2392 1.0374 0.8095 0.9158 0.9171 0.9189 1.1474 0.7558 0.9123 1.4022 1.1382 1.2048 1.0859 1.1966 1.2621 1.4209 1.3782 1.4482 1.4395 1.3804 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0.367827 0.846954 10 0.205368e+01 0.312532 0.719633 11 0.188560e+01 0.275451 0.634249 12 0.181891e+01 0.259811 0.598236 13 0.173084e+01 0.238257 0.548607 14 0.164688e+01 0.216662 0.498882 15 0.149859e+01 0.175683 0.404525 16 0.141822e+01 0.151743 0.349401 17 0.139377e+01 0.144191 0.332013 18 0.136196e+01 0.134165 0.308926 19 0.126072e+01 0.100618 0.231681 20 0.119878e+01 0.078739 0.181304 21 0.118605e+01 0.074104 0.170631 22 0.117961e+01 0.071739 0.165184 23 0.115900e+01 0.064082 0.147554 24 0.114926e+01 0.060417 0.139115 25 0.113053e+01 0.053281 0.122684 26 0.112693e+01 0.051897 0.119497 27 0.108382e+01 0.034956 0.080489 28 0.105718e+01 0.024148 0.055602 0.100000e+01 0.000000 0.000000 0.230251e+09 8.362201 19.254680 0.490879e+07 6.690975 15.406538 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2914 -0.3766 0.8781 4.3964 -64.9642 -124.2528 -110.7602 1.4192 3.0949 -4.7244 35.0282 -24.2604 -10.7678 1.4192 3.0949 -4.7244 392.8008 1.3398 -3.5858 1.0088 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1491.4133761 7.023E-9 5.76E-6 0.2285097 0.2476372 26.0517862,-18.9039397,-7.1478465,0.8159706,2.237922,-1.8215269 C01 [X(C10H15Cl2N1Pd1)] 1.6852861 -0.1147835 0.372106 0.1814569 0.0644712 -0.127643 -0.1405007 0.0556094 0.0808515 0.0309692 -0.0597214 0.0974696 -0.1432073 -0.0386354 0.1769333 0.0125842 0.0342116 -0.0334064 0.0183367 0.0631737 -0.009661 -0.0783844 0.0132522 0.0529727 -0.0778065 0.1235858 -0.0701275 0.0510811 0.0254625 -0.0347641 0.4510102 0.045537 -0.2990682 0.1474935 0.1905086 -0.0446488 -0.4123772 -0.0410828 0.1528634 -0.1913667 0.0550515 0.1309317 0.098729 -0.0674912 0.1341076 0.1455221 0.0776689 -0.0329022 -0.0151977 0.0000802 0.2183347 0.0244951 0.1499863 0.042589 0.1622319 0.0377422 -0.0318231 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