Gaussian 16 GINC-EXP-14-03 SEFOFDAU min nm2166_B irc( for irc NM1549 (sub 2.17 from nm1243 for ts (from scan nm1140 freeze1 2 at 2.2 and scan 5 6 (took nm1128.com and changed both to p(ch3)2)))) ES64L-G16RevC.01 8-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 75 75 334 (5D, 7F) def2SVP 93 93 C1[X(C11H17Cl2NOPd)] C1[X(C11H17Cl2NOPd)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq def2svp mn15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4498 AuxInfo=1/1/N:2,1,30,4,15,6,17,5,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,5.3,7.3,9.3;2.2,3.1;;;/rA:33C3C3C3CCCHHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=d_35_c2_ome_scan12_pdconstrained_B_ts.log chk=d_35_c2_ome_scan12_pdconstrained_B_ts.chk mem=16GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq def2svp mn15 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=1,71=2,74=-73,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=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=1,71=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 1/5=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 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 25 25 25 29 30 30 30 7 11 15 4 8 24 5 17 29 6 9 19 6 10 12 13 14 16 17 18 20 21 23 23 25 26 27 28 30 31 32 33 1.0895 1.0914 1.3841 1.4371 1.0934 1.0944 1.5067 1.3752 1.3301 1.5188 1.0996 2.067 1.5418 1.1031 1.0984 1.1 1.1034 1.0966 1.4278 1.0907 2.3107 2.3405 2.0758 1.153 1.4544 1.0981 1.098 1.098 1.4098 1.0953 1.1016 1.1017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 11 4 4 8 5 5 17 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 13 1 1 16 3 3 15 4 4 20 21 22 22 22 26 26 27 3 29 29 29 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 17 17 17 19 19 19 19 25 25 25 25 25 25 29 30 30 30 30 30 30 11 15 15 8 24 24 17 29 29 6 9 19 9 19 19 6 10 12 10 12 12 5 13 14 13 14 14 16 17 17 15 18 18 20 21 23 23 26 27 28 27 28 28 30 31 32 33 32 33 33 114.8699 121.5825 116.8936 117.4325 116.9773 114.4016 128.0215 110.1405 121.7392 122.049 112.9125 94.3781 111.6327 109.9392 102.6407 113.8186 110.2231 105.1514 110.7912 110.0414 106.4154 114.6709 107.0808 109.5178 108.1996 110.3271 106.6853 115.3878 131.1223 113.3623 128.1744 117.2512 114.5091 87.4051 92.9154 90.2746 89.4551 109.87 109.9377 109.8785 108.9611 109.0012 109.1687 121.3746 106.7212 110.9289 110.9963 109.3303 109.6342 109.1873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 25 22 23 21 25 22 21 23 20 21 21 23 20 21 -1 -1 -1 -1 -2 -2 -2 -2 182.3705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7298 179.8336 180.577 176.3121 179.2125 180.0066 178.2876 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 7 7 11 11 8 8 8 24 24 24 17 17 17 29 29 29 5 5 29 29 5 17 2 2 2 9 9 9 19 19 19 2 2 6 6 9 9 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 3 3 3 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 29 29 29 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 17 17 17 17 29 29 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 17 17 17 17 25 25 25 25 25 25 30 30 30 16 17 16 17 6 9 19 6 9 19 6 10 12 6 10 12 15 18 15 18 30 30 5 13 14 5 13 14 5 13 14 20 21 20 21 20 21 4 13 14 4 13 14 4 13 14 3 18 3 18 26 27 28 26 27 28 31 32 33 -163.5314 20.9072 -13.6077 170.8309 41.897 179.358 -74.9399 -176.2412 -38.7802 66.922 68.8169 -56.3613 -170.677 -107.5749 127.2469 12.9312 6.5918 -170.2878 -177.3921 5.7284 179.1598 2.5017 72.2427 -167.7108 -52.3958 -65.6952 54.3512 169.6662 -178.9175 -58.871 56.4439 -119.0564 60.1743 114.5088 -66.2606 -4.39 174.8407 -95.4043 145.1721 28.8063 29.4707 -89.9529 153.6813 146.8755 27.452 -88.9139 9.0838 -173.965 -166.5483 10.403 97.8651 -141.8755 -22.0913 -81.344 38.9154 158.6996 176.937 -64.0547 57.5243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 354 A 334 A 583 354 1515.9737189694 33 1.00e+00 60 F Berny optimization. saddle point Step number 120 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.14186 0.00010 0.00291 0.00727 0.00875 0.00958 0.01431 0.01562 0.01792 0.02032 0.02323 0.02467 0.02554 0.02751 0.02978 0.03281 0.03533 0.03745 0.03903 0.04040 0.04463 0.04907 0.05403 0.05938 0.06158 0.06270 0.06583 0.06829 0.06961 0.07237 0.07398 0.08130 0.08268 0.08531 0.09065 0.09908 0.10287 0.10655 0.10921 0.11206 0.11402 0.11809 0.12067 0.12163 0.12264 0.12879 0.13094 0.13448 0.13812 0.15090 0.15419 0.15697 0.16212 0.17159 0.18083 0.18191 0.18589 0.20639 0.21816 0.27312 0.29169 0.29397 0.30661 0.32124 0.34070 0.34374 0.34553 0.34621 0.34783 0.34960 0.35198 0.35337 0.35753 0.35767 0.36034 0.36221 0.36406 0.36569 0.37062 0.37112 0.37556 0.37590 0.39832 0.40466 0.41478 0.43617 0.48290 0.57210 0.66043 0.86684 1.35836 1.45805 1.89194 1.012526382e-09 -2.61423838e-08 Linear search 1 2 0.00034331 0.00000013 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.05584 2.06456 2.64293 2.75135 2.06299 2.07039 2.83696 2.61155 2.49000 2.90327 2.07453 3.89265 2.90444 2.07463 2.07926 2.07814 2.07808 2.07278 2.67638 2.06031 4.34759 4.49012 3.94329 2.17942 2.74866 2.07484 2.07503 2.07503 2.67654 2.06939 2.08156 2.08078 1.98682 2.13394 2.02701 2.04619 1.99532 1.99895 2.21693 1.92808 2.13784 2.18942 1.92850 1.57489 1.94130 1.91361 1.85760 1.92039 1.94443 1.83985 1.98743 1.89203 1.87234 2.06431 1.86277 1.92077 1.88687 1.85858 1.86112 2.00130 2.28715 1.97339 2.20138 2.05337 2.01841 1.52963 1.58164 1.59926 1.57558 1.91999 1.91696 1.91757 1.90486 1.90345 1.90079 2.11365 1.85691 1.90270 1.94176 1.91742 1.90773 1.93568 3.15721 3.17484 3.13748 3.16205 3.08998 3.08629 3.14239 3.10310 -2.77393 0.60708 -0.20179 -3.10397 0.88175 -2.99675 -1.11755 -2.98988 -0.58520 1.29400 1.63095 -0.59035 -2.61565 -1.48282 2.57906 0.55376 -0.19354 3.10691 2.91715 -0.06558 2.86180 -0.25346 0.68559 2.81526 -1.45495 -1.71465 0.41502 2.42800 2.51878 -1.63474 0.37823 -1.80927 1.27535 2.23793 -0.96063 0.13650 -3.06207 -1.34415 2.82163 0.82738 0.85298 -1.26442 3.02452 2.93535 0.81794 -1.17630 -0.06949 2.91603 -2.97466 0.01086 -2.89653 -0.80572 1.27975 0.29981 2.39062 -1.80709 -3.00889 -0.94205 1.19806 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00000 -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 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00007 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00008 -0.00007 0.00018 -0.00004 -0.00004 -0.00003 -0.00007 -0.00002 0.00007 -0.00004 0.00002 -0.00012 0.00006 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00009 0.00002 -0.00001 -0.00005 -0.00007 -0.00003 -0.00005 0.00014 0.00010 0.00003 0.00015 0.00012 0.00004 -0.00005 -0.00012 -0.00006 -0.00019 -0.00027 -0.00021 -0.00007 -0.00010 0.00009 0.00006 0.00016 0.00002 -0.00040 -0.00054 -0.00055 -0.00037 -0.00051 -0.00052 -0.00032 -0.00047 -0.00047 0.00019 0.00010 0.00016 0.00006 0.00017 0.00008 0.00034 0.00044 0.00046 0.00042 0.00052 0.00054 0.00033 0.00043 0.00045 0.00008 0.00010 0.00005 0.00007 0.00062 0.00061 0.00066 0.00071 0.00070 0.00076 0.00019 0.00019 0.00019 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00007 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00008 -0.00007 0.00018 -0.00004 -0.00004 -0.00003 -0.00007 -0.00002 0.00007 -0.00004 0.00002 -0.00012 0.00006 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00001 -0.00009 0.00002 -0.00001 -0.00005 -0.00007 -0.00003 -0.00005 0.00014 0.00010 0.00003 0.00015 0.00012 0.00004 -0.00005 -0.00012 -0.00006 -0.00019 -0.00027 -0.00021 -0.00007 -0.00010 0.00009 0.00006 0.00016 0.00002 -0.00040 -0.00054 -0.00055 -0.00037 -0.00051 -0.00052 -0.00032 -0.00047 -0.00047 0.00019 0.00010 0.00016 0.00006 0.00017 0.00008 0.00034 0.00044 0.00046 0.00042 0.00052 0.00054 0.00033 0.00043 0.00045 0.00008 0.00010 0.00005 0.00007 0.00062 0.00061 0.00066 0.00071 0.00070 0.00076 0.00019 0.00019 0.00019 2.05584 2.06456 2.64293 2.75133 2.06299 2.07040 2.83695 2.61155 2.49000 2.90329 2.07452 3.89266 2.90444 2.07463 2.07926 2.07815 2.07808 2.07278 2.67638 2.06031 4.34760 4.49005 3.94328 2.17942 2.74865 2.07484 2.07503 2.07503 2.67654 2.06939 2.08156 2.08078 1.98682 2.13392 2.02702 2.04621 1.99532 1.99895 2.21690 1.92811 2.13784 2.18943 1.92849 1.57488 1.94128 1.91369 1.85753 1.92057 1.94440 1.83980 1.98740 1.89196 1.87233 2.06438 1.86273 1.92079 1.88675 1.85863 1.86113 2.00130 2.28716 1.97339 2.20139 2.05336 2.01842 1.52964 1.58160 1.59928 1.57560 1.91998 1.91697 1.91756 1.90487 1.90343 1.90080 2.11365 1.85691 1.90272 1.94175 1.91741 1.90774 1.93567 3.15720 3.17487 3.13751 3.16199 3.08997 3.08620 3.14241 3.10310 -2.77398 0.60701 -0.20182 -3.10402 0.88189 -2.99664 -1.11753 -2.98973 -0.58507 1.29404 1.63090 -0.59047 -2.61571 -1.48302 2.57879 0.55356 -0.19362 3.10681 2.91724 -0.06552 2.86196 -0.25344 0.68520 2.81472 -1.45549 -1.71502 0.41451 2.42748 2.51845 -1.63521 0.37776 -1.80908 1.27545 2.23809 -0.96056 0.13667 -3.06198 -1.34381 2.82207 0.82785 0.85340 -1.26391 3.02506 2.93568 0.81837 -1.17585 -0.06942 2.91612 -2.97461 0.01093 -2.89591 -0.80511 1.28042 0.30052 2.39132 -1.80633 -3.00870 -0.94186 1.19825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001622 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.256496e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 25 25 25 29 30 30 30 7 11 15 4 8 24 5 17 29 6 9 19 6 10 12 13 14 16 17 18 20 21 23 23 25 26 27 28 30 31 32 33 1.0879 1.0925 1.3986 1.4559 1.0917 1.0956 1.5013 1.382 1.3177 1.5363 1.0978 2.0599 1.537 1.0978 1.1003 1.0997 1.0997 1.0969 1.4163 1.0903 2.3006 2.3761 2.0867 1.1533 1.4545 1.098 1.0981 1.0981 1.4164 1.0951 1.1015 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 11 4 4 8 5 5 17 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 13 1 1 16 3 3 15 4 4 20 21 22 22 22 26 26 27 3 29 29 29 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 17 17 17 19 19 19 19 25 25 25 25 25 25 29 30 30 30 30 30 30 11 15 15 8 24 24 17 29 29 6 9 19 9 19 19 6 10 12 10 12 12 5 13 14 13 14 14 16 17 17 15 18 18 20 21 23 23 26 27 28 27 28 28 30 31 32 33 32 33 33 113.8365 122.2656 116.1389 117.2382 114.3235 114.5314 127.0206 110.4707 122.489 125.4443 110.495 90.2343 111.2281 109.6417 106.4325 110.0303 111.4078 105.4154 113.8711 108.4053 107.2774 118.2763 106.7288 110.0522 108.1097 106.4886 106.6346 114.6658 131.0441 113.067 126.1297 117.6497 115.6466 87.6412 90.6211 91.631 90.274 110.0073 109.8336 109.8686 109.1405 109.0595 108.9072 121.1031 106.3933 109.0167 111.2549 109.86 109.305 110.9063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 4 20 23 19 4 20 23 19 19 22 23 19 19 22 23 21 25 22 23 21 25 21 23 20 21 21 23 20 -1 -1 -1 -1 -2 -2 -2 180.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9051 179.7642 181.1719 177.0426 176.8316 180.0455 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 7 7 11 11 8 8 8 24 24 24 17 17 17 29 29 29 5 5 29 29 5 17 2 2 2 9 9 9 19 19 19 2 2 6 6 9 9 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 3 3 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 29 29 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 17 17 17 17 29 29 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 17 17 17 17 25 25 25 25 25 25 30 30 16 17 16 17 6 9 19 6 9 19 6 10 12 6 10 12 15 18 15 18 30 30 5 13 14 5 13 14 5 13 14 20 21 20 21 20 21 4 13 14 4 13 14 4 13 14 3 18 3 18 26 27 28 26 27 28 31 32 -158.9345 34.783 -11.562 -177.8444 50.5206 -171.701 -64.0312 -171.3077 -33.5294 74.1405 93.4466 -33.8244 -149.8655 -84.9596 147.7694 31.7283 -11.0892 178.0128 167.1405 -3.7575 163.9693 -14.5221 39.2817 161.3026 -83.3623 -98.242 23.7789 139.114 144.3152 -93.6639 21.6713 -103.6636 73.0723 128.2241 -55.0399 7.8206 -175.4434 -77.0141 161.6674 47.4056 48.8723 -72.4462 173.2921 168.1832 46.8647 -67.3971 -3.9816 167.076 -170.4357 0.622 -165.9589 -46.1645 73.3245 17.1781 136.9724 -103.5385 -172.3969 -53.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.984974 0.000000 3.192665 3.640061 0.000000 2.762111 1.437078 3.451779 0.000000 3.225742 3.310722 1.506660 2.576574 0.000000 3.440846 2.586178 2.554094 1.518793 1.541799 0.000000 1.089495 2.370829 3.109944 2.566404 2.735858 3.137218 0.000000 2.489613 1.093373 3.590373 2.169891 3.626189 2.878148 3.128796 0.000000 2.968285 2.122404 4.017016 1.099557 2.902063 2.178775 2.440118 3.089447 0.000000 2.817721 3.323024 2.153079 2.661032 1.103060 2.191177 2.028998 3.899381 2.602986 0.000000 1.091443 2.450124 4.258645 3.461669 4.296324 4.396767 1.838053 2.957997 3.536491 3.803576 0.000000 4.288272 4.353171 2.083639 3.445075 1.098382 2.178141 3.704815 4.644094 3.658003 1.762944 5.352415 0.000000 4.393506 3.446020 3.402242 2.120849 2.155551 1.099952 3.927943 3.823917 2.438764 2.708832 5.305913 2.314855 0.000000 3.893282 2.835816 2.624868 2.154995 2.185535 1.103396 3.860633 2.699383 3.078099 3.068162 4.833089 2.718787 1.767572 0.000000 1.384096 2.571021 2.521261 3.377112 3.189089 3.589904 2.163849 2.498472 3.903404 3.142843 2.115093 4.201198 4.661972 3.714364 0.000000 2.102281 3.102221 3.414216 4.180469 4.237305 4.507843 3.079951 2.773308 4.768131 4.239262 2.359498 5.235211 5.599770 4.466381 1.096553 0.000000 2.560009 3.340469 1.375182 3.708796 2.591060 3.304161 2.920051 3.109197 4.346599 2.912553 3.479349 3.396799 4.331803 3.253790 1.427784 2.117236 0.000000 3.452109 4.203316 2.110529 4.687761 3.531647 4.214957 3.942521 3.755882 5.398600 3.944174 4.227580 4.189718 5.223885 3.955579 2.126082 2.322205 1.090696 0.000000 4.497603 2.605966 5.219401 2.066968 4.404910 2.953003 4.502503 2.924711 2.544818 4.661234 4.920183 5.084067 3.042142 3.056669 5.052108 5.599066 5.422575 6.247980 0.000000 5.232966 3.858488 6.364532 3.029746 5.171784 4.031530 4.848083 4.652578 2.528632 5.014160 5.499510 5.699070 3.745309 4.652184 6.212278 6.909522 6.719957 7.712783 2.310731 0.000000 4.884836 3.074976 4.988320 3.200356 4.800932 3.482302 5.284534 2.480836 4.183145 5.415516 5.376394 5.503486 3.936560 2.814386 4.816549 5.060284 4.944579 5.415790 2.340474 4.651082 0.000000 7.610597 5.657409 8.260778 5.291044 7.473168 5.944097 7.688693 5.718700 5.610903 7.818625 7.857932 7.978084 5.720865 5.788927 8.111917 8.475800 8.464668 9.154936 3.228646 3.972651 3.976657 0.000000 6.481779 4.534819 7.157359 4.139776 6.363364 4.845525 6.544604 4.650368 4.492247 6.686806 6.772190 6.917161 4.693688 4.745457 6.997444 7.408578 7.358180 8.086109 2.075837 3.113609 3.113602 1.153032 0.000000 2.311524 1.094353 4.644728 2.165559 4.266493 3.552259 2.732943 1.838946 2.452359 4.087297 2.277883 5.302820 4.282594 3.873138 3.193350 3.528568 4.225566 5.054868 2.827794 3.703987 3.605438 5.592253 4.527786 0.000000 9.043379 7.087741 9.669838 6.744010 8.888914 7.353853 9.134819 7.105154 7.037072 9.253519 9.250822 9.347532 7.071932 7.154114 9.531526 9.850642 9.876512 10.529799 4.682917 5.218535 5.229193 1.454420 2.607450 6.975308 0.000000 9.312510 7.378584 10.212451 7.226506 9.504795 7.982852 9.492212 7.364404 7.521908 9.821627 9.402258 10.053958 7.813095 7.775806 9.820398 10.038284 10.285432 10.910508 5.170615 5.717184 5.605372 2.099216 3.154691 7.134702 1.098062 0.000000 9.534068 7.554087 9.859038 7.188466 9.154383 7.614150 9.655467 7.446547 7.595979 9.634312 9.819815 9.550319 7.315227 7.279145 9.886888 10.190710 10.104897 10.683982 5.160556 5.973771 5.317915 2.100010 3.156293 7.567509 1.097994 1.787410 0.000000 9.558080 7.648017 10.185832 7.160652 9.273971 7.761557 9.539352 7.791558 7.309902 9.577811 9.772510 9.663847 7.352718 7.679223 10.144186 10.542427 10.485403 11.204907 5.151505 5.234651 6.038770 2.099283 3.153554 7.511740 1.098011 1.787870 1.789678 0.000000 4.511287 4.870592 1.330127 4.550925 2.327949 3.362554 4.395895 4.705012 5.129252 3.114322 5.565039 2.274434 3.969804 3.226274 3.717819 4.472648 2.363227 2.581509 6.149798 7.350714 5.705707 9.015177 7.963120 5.912436 10.373775 10.989352 10.447366 10.885634 0.000000 5.281773 5.779463 2.389450 5.706743 3.677780 4.617560 5.368315 5.418084 6.369259 4.385595 6.246122 3.676186 5.291967 4.287968 4.207280 4.685414 2.788235 2.408893 7.223820 8.609451 6.413258 9.997581 8.973761 6.796839 11.325769 11.894125 11.330134 11.919173 1.409826 0.000000 6.299458 6.722388 3.257851 6.503774 4.330023 5.269302 6.295191 6.375858 7.137277 5.079572 7.289658 4.064475 5.779474 4.921811 5.279625 5.780644 3.855020 3.498097 7.949277 9.295772 7.135226 10.609031 9.622358 7.766039 11.897655 12.528459 11.835086 12.460009 2.018912 1.095349 0.000000 5.348281 5.626143 2.748640 5.716729 4.093939 4.723650 5.626070 5.070351 6.523057 4.889389 6.255120 4.266205 5.475820 4.169597 4.152930 4.438203 2.816547 2.202247 7.025391 8.653138 5.884954 9.640631 8.659438 6.636657 10.927902 11.445448 10.878550 11.600922 2.076198 1.101578 1.792226 0.000000 5.182482 6.037582 2.707130 6.115965 4.083116 5.196875 5.300708 5.733057 6.692209 4.556664 6.059532 4.184878 5.951973 5.006321 4.065797 4.455916 2.763627 2.245707 7.788896 9.068246 7.069123 10.696107 9.634964 6.973584 12.059882 12.576692 12.129167 12.657386 2.077091 1.101671 1.795665 1.795789 0.000000 C11H17Cl2NOPd 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 0 0 0 0 339.4498 AuxInfo=1/1/N:2,1,30,4,15,6,17,5,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,5.3,7.3,9.3;2.2,3.1;;;/rA:33C3C3C3CCCHHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6599585 0.1632196 0.1517857 -100.22205 -100.21620 -18.89103 -14.13726 -10.16462 -10.13666 -10.12128 -10.11235 -10.11207 -10.09711 -10.07919 -10.07319 -10.07116 -10.04986 -10.04563 -9.06650 -9.06092 -7.09057 -7.08542 -7.08260 -7.08238 -7.07675 -7.07658 -3.38747 -2.12366 -2.11647 -2.08581 -1.14915 -0.96514 -0.89000 -0.84262 -0.82774 -0.82174 -0.77684 -0.75568 -0.72959 -0.72164 -0.69822 -0.65597 -0.61650 -0.60043 -0.57550 -0.56672 -0.55427 -0.54631 -0.52739 -0.51370 -0.51356 -0.50619 -0.50316 -0.48831 -0.47631 -0.46385 -0.44880 -0.43592 -0.42410 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0.91893 0.93264 0.93993 0.94362 0.95349 0.95741 0.97314 0.99125 1.01623 1.01945 1.02095 1.04327 1.05174 1.06030 1.08043 1.09324 1.10557 1.12890 1.14038 1.14591 1.16432 1.17313 1.19739 1.21600 1.22170 1.25482 1.26574 1.28053 1.29119 1.30022 1.31092 1.33950 1.34271 1.37523 1.39780 1.42456 1.43534 1.45278 1.48549 1.49295 1.50301 1.50591 1.50837 1.51587 1.53818 1.55756 1.56220 1.56362 1.60246 1.61226 1.61517 1.64032 1.65945 1.67166 1.68835 1.69910 1.71178 1.72404 1.73151 1.73755 1.75159 1.75950 1.76002 1.76088 1.77512 1.77734 1.79355 1.81549 1.81738 1.82557 1.84818 1.85367 1.86698 1.87655 1.88703 1.89690 1.90110 1.91836 1.92521 1.95947 1.96735 1.99782 2.01328 2.01989 2.02463 2.03778 2.04305 2.04743 2.06240 2.07852 2.11729 2.12556 2.13907 2.14870 2.15634 2.16769 2.19691 2.22210 2.22565 2.23385 2.25014 2.26081 2.28079 2.28850 2.30435 2.32124 2.34378 2.35570 2.35929 2.37120 2.38422 2.39206 2.39988 2.40984 2.41102 2.42953 2.43756 2.46314 2.46407 2.47702 2.50507 2.52564 2.53921 2.55608 2.57697 2.61309 2.62964 2.66460 2.69615 2.70515 2.73596 2.74685 2.75835 2.75984 2.77878 2.78396 2.79418 2.82517 2.84900 2.87282 2.88640 2.91027 2.91790 2.95033 2.98801 2.98854 2.99590 3.00360 3.02137 3.04571 3.05059 3.20929 3.40137 3.40985 3.50071 51.41784 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 30 31 32 33 C C C C C C H H H H H H H H C H C H Pd Cl Cl C N H C H H H O C H H H 0.035337 0.058387 0.066062 -0.153393 0.104491 0.102327 0.035113 0.067713 0.032726 0.021805 0.036595 0.018580 0.044768 0.019062 -0.028085 0.031538 -0.062918 -0.015303 -0.124727 -0.323285 -0.338366 -0.277187 0.204224 0.086128 0.085951 0.078452 0.079498 0.081458 -0.260980 0.147862 0.056701 0.050499 0.038966 -0.00000 -4.2774 -2.4005 1.2504 5.0618 -58.3112 -131.4869 -120.4085 -11.5549 -1.6738 8.5388 45.0910 -28.0847 -17.0063 -11.5549 -1.6738 8.5388 188.0991 -15.9949 7.5962 -0.0607 -146.6386 -8.1275 10.3329 5.3429 -2.0278 6.8844 -4692.1165 -1379.5354 -804.9511 -79.6212 45.7969 -2.9795 32.3636 -6.4259 16.0998 -1236.0532 -1275.2848 -365.2696 50.4293 27.2026 5.4818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4498 AuxInfo=1/1/N:2,1,30,4,15,6,17,5,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,5.3,7.3,9.3;2.2,3.1;;;/rA:33C3C3C3CCCHHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.959523 0.000000 3.150972 3.303288 0.000000 2.788789 1.455949 3.268798 0.000000 3.125862 3.227690 1.501252 2.638149 0.000000 3.433916 2.659789 2.489307 1.536344 1.536965 0.000000 1.087902 2.330969 3.119932 2.556230 2.600978 2.965422 0.000000 2.427512 1.091689 3.036915 2.183236 3.432382 3.011098 3.029204 0.000000 3.086607 2.108120 4.125520 1.097793 3.219051 2.187891 2.622536 3.074137 0.000000 2.660446 3.326424 2.159209 2.896652 1.097846 2.221082 1.897871 3.745684 3.189506 0.000000 1.092519 2.511163 4.219923 3.510186 4.193098 4.397455 1.826960 3.029885 3.597050 3.633547 0.000000 4.180549 4.291072 2.083883 3.536852 1.100296 2.154253 3.573889 4.451974 4.033949 1.770153 5.236285 0.000000 4.185594 3.486764 3.406926 2.131277 2.149972 1.099707 3.501143 4.005866 2.290864 2.619940 5.073133 2.376178 0.000000 4.179411 3.129816 2.583251 2.174440 2.128604 1.099672 3.901388 3.147574 3.008785 3.079274 5.161374 2.485990 1.763804 0.000000 1.398578 2.517536 2.494744 3.443661 3.129610 3.740265 2.182672 2.353689 4.073514 2.941242 2.120358 4.106322 4.683727 4.207703 0.000000 2.107022 3.119570 3.400899 4.292485 4.205833 4.749340 3.080686 2.772780 4.912540 4.025116 2.346163 5.160719 5.722202 5.128339 1.096869 0.000000 2.561871 3.093991 1.381971 3.647015 2.581076 3.416504 2.972769 2.649942 4.489431 2.804183 3.477369 3.355875 4.421633 3.604494 1.416280 2.103876 0.000000 3.460665 3.879379 2.120605 4.554507 3.532356 4.322728 4.011601 3.191929 5.465941 3.847538 4.236422 4.164820 5.357451 4.305888 2.128661 2.318106 1.090270 0.000000 4.438985 2.527354 4.590249 2.059903 4.313317 2.954846 4.502514 2.700310 2.593791 4.842738 4.978042 5.054784 3.407725 2.810024 4.846790 5.438131 4.909593 5.531395 0.000000 5.171404 3.587537 6.250058 3.024249 5.570853 4.201449 5.029968 4.277555 2.603078 5.746912 5.377471 6.307525 4.182014 4.502259 6.073015 6.656136 6.518645 7.310416 2.300646 0.000000 4.737337 3.182017 3.621025 3.161487 4.071052 3.251109 5.026569 2.519313 4.181293 4.912726 5.500504 4.676524 4.099127 2.522627 4.429967 4.904610 3.917960 4.141405 2.376067 4.674281 0.000000 7.513868 5.554958 7.407405 5.296711 7.340463 5.960844 7.710243 5.409574 5.688368 8.011671 7.915283 7.916979 6.251013 5.444338 7.749061 8.113806 7.689663 8.027504 3.239539 4.013713 4.040792 0.000000 6.393913 4.436042 6.353410 4.145096 6.238962 4.860095 6.562215 4.351138 4.568825 6.876637 6.830633 6.862509 5.194751 4.418042 6.670287 7.094329 6.642883 7.057645 2.086701 3.149696 3.169770 1.153297 0.000000 2.364785 1.095606 4.370365 2.152715 4.234269 3.586559 2.816754 1.839925 2.365142 4.183445 2.431653 5.297688 4.255690 4.092289 3.167083 3.525897 4.016500 4.738586 2.790255 3.243589 3.905011 5.538133 4.477649 0.000000 8.938834 6.982430 8.774217 6.749803 8.749642 7.372497 9.160026 6.789918 7.114685 9.449970 9.306850 9.281483 7.623195 6.798131 9.136903 9.445105 9.048814 9.313078 4.693737 5.261256 5.298109 1.454526 2.607817 6.917800 0.000000 9.370160 7.434355 8.876232 7.209345 8.971977 7.666620 9.616675 7.108518 7.698089 9.761050 9.815279 9.434907 7.968023 6.960348 9.419178 9.714220 9.183504 9.346869 5.180609 6.091710 5.314113 2.100940 3.158267 7.493987 1.097956 0.000000 9.515513 7.559543 9.364371 7.159729 9.185718 7.738958 9.632940 7.489542 7.400028 9.868401 9.889080 9.657035 7.839354 7.203940 9.820094 10.204797 9.741710 10.086208 5.153941 5.378477 6.020096 2.098852 3.153066 7.478290 1.098061 1.789374 0.000000 9.202423 7.272613 9.317014 7.224028 9.356350 8.010187 9.515574 7.065506 7.559979 9.993216 9.456933 9.976309 8.326366 7.506323 9.413771 9.612755 9.445361 9.673073 5.180148 5.581595 5.835187 2.099289 3.154589 7.068908 1.098060 1.788473 1.786862 0.000000 4.445364 4.320650 1.317654 4.124906 2.318100 3.080333 4.408688 3.886534 5.048349 3.207171 5.506503 2.346177 3.880914 2.723945 3.684725 4.451258 2.366910 2.600659 5.062734 6.949484 3.621569 7.515123 6.559507 5.409869 8.790678 8.738315 9.382677 9.420989 0.000000 5.204750 4.963675 2.381274 5.036985 3.654425 4.225502 5.414828 4.247786 6.061004 4.493655 6.179783 3.761190 5.109517 3.673971 4.182267 4.660679 2.808154 2.464978 5.589988 7.690262 3.643791 7.626874 6.786542 5.995178 8.791781 8.601148 9.496284 9.368301 1.416366 0.000000 6.204394 5.825341 3.242772 5.720257 4.296162 4.754301 6.328751 5.130750 6.733621 5.226112 7.206057 4.170920 5.507306 4.038167 5.248392 5.752926 3.871643 3.551933 6.089359 8.236000 4.054339 7.833045 7.085467 6.866816 8.903874 8.603388 9.567944 9.559857 2.020091 1.095074 0.000000 4.987954 4.454006 2.647096 4.692053 3.920135 4.170541 5.351523 3.590141 5.772543 4.762904 5.888793 4.265062 5.148013 3.549205 3.986223 4.343042 2.793526 2.396358 4.939473 7.126234 2.818194 6.785028 5.982147 5.411149 7.925414 7.738395 8.695901 8.435390 2.058193 1.101515 1.797803 0.000000 5.381917 5.479795 2.777369 5.737504 4.179353 5.000627 5.674828 4.743971 6.729807 4.833435 6.289386 4.299423 5.905767 4.605953 4.186532 4.503716 2.827425 2.185666 6.452032 8.494896 4.546032 8.562793 7.711645 6.471820 9.728812 9.540133 10.476077 10.243343 2.085487 1.101102 1.791332 1.814214 0.000000 C11H17Cl2NOPd 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 0 0 0 0 339.4498 AuxInfo=1/1/N:2,1,30,4,15,6,17,5,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,5.3,7.3,9.3;2.2,3.1;;;/rA:33C3C3C3CCCHHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5659855 0.2153914 0.1775411 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1587335860. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.37D-01 1.40D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.99D-02 3.24D-02. 96 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.80D-04 3.43D-03. 96 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 7.16D-06 3.11D-04. 96 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.17D-08 2.17D-05. 96 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.56D-10 1.25D-06. 72 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.64D-13 5.34D-08. 12 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 1.17D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 660 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 6 1 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 1 6 1 1 1 8 6 1 1 1 -0.004844140 0.002845968 0.001102100 0.004815405 -0.002835513 -0.001097091 -0.000011895 0.000009052 0.000030444 0.001467180 0.003172478 -0.003583529 0.000021048 0.000006024 -0.000006869 -0.001198531 -0.002584078 0.002762802 0.000005935 -0.000009589 -0.000002454 -0.000003717 -0.000001432 -0.000001656 0.000004246 0.000003127 0.000000577 -0.000000963 0.000001284 -0.000002534 0.000012064 -0.000006417 -0.000001602 0.000000210 -0.000001848 0.000001629 0.000001821 -0.000001627 0.000000453 -0.000000599 -0.000001490 -0.000001657 0.000011775 0.000013224 0.000031836 -0.000008467 -0.000002343 -0.000005227 0.000002448 -0.000010417 -0.000030668 0.000001376 -0.000001986 0.000003023 -0.000043474 0.000222346 0.003089318 0.000003403 0.000000494 -0.000000892 -0.000942822 -0.000676686 -0.002571454 -0.000002223 0.000003229 -0.000003742 -0.000014667 0.000010568 0.000002333 0.000006743 0.000005199 -0.000004131 0.000002174 -0.000002265 -0.000001487 0.000001089 -0.000000101 -0.000000149 0.000001195 -0.000000675 -0.000001348 0.000000446 0.000001504 -0.000001999 0.000712280 -0.000160870 0.000294358 0.000006417 0.000007369 -0.000004212 -0.000002621 -0.000001640 0.000000306 -0.000000833 -0.000002225 0.000000573 -0.000002304 -0.000000663 0.000002948 0.004844140 0.001120052 9 -1605.67946941 PT103986.600S Mon May 9 00:18:22 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 15 17 19 20 21 22 23 25 29 30 C C C C C C C C Pd Cl Cl C N C O C 0.107046 0.212228 0.066062 -0.120668 0.144876 0.166156 0.003453 -0.078221 -0.124727 -0.323285 -0.338366 -0.277187 0.204224 0.325359 -0.260980 0.294028 -0.00000 -100.22857 -100.22031 -18.88628 -14.13922 -10.16551 -10.12370 -10.12137 -10.11447 -10.11254 -10.09141 -10.07612 -10.07050 -10.06947 -10.04933 -10.04879 -9.07263 -9.06495 -7.09625 -7.08960 -7.08899 -7.08883 -7.08077 -7.08050 -3.38825 -2.12471 -2.11646 -2.08753 -1.14544 -0.96731 -0.88985 -0.84039 -0.82430 -0.82005 -0.76829 -0.75465 -0.73437 -0.72531 -0.69583 -0.65363 -0.60929 -0.59457 -0.57363 -0.56875 -0.54401 -0.54037 -0.52547 -0.51606 -0.51594 -0.50765 -0.50222 -0.48006 -0.47398 -0.45625 -0.44871 -0.43366 -0.41853 -0.41054 -0.40946 -0.40733 -0.40117 -0.39136 -0.37402 -0.36901 -0.36544 -0.32586 -0.32325 -0.31919 -0.29532 -0.28469 -0.28119 -0.27259 -0.26667 -0.24459 -0.23312 -0.23260 -0.08185 -0.00649 0.03440 0.04697 0.05525 0.07777 0.08191 0.09306 0.10507 0.11046 0.11850 0.13047 0.13080 0.14451 0.15030 0.15969 0.16053 0.16482 0.16633 0.16862 0.18196 0.18916 0.19193 0.19874 0.20802 0.21559 0.22058 0.23280 0.23663 0.25429 0.26825 0.28256 0.28964 0.29673 0.30722 0.32261 0.33607 0.35627 0.37548 0.37882 0.41287 0.42513 0.45017 0.45128 0.45894 0.46840 0.47148 0.47424 0.48067 0.49488 0.50145 0.50806 0.51272 0.52112 0.52746 0.53646 0.55041 0.57274 0.58012 0.59306 0.59800 0.60451 0.61799 0.61939 0.62447 0.65166 0.65235 0.65783 0.66218 0.66377 0.66452 0.66498 0.67929 0.68060 0.68303 0.69098 0.69225 0.69798 0.71079 0.71701 0.72128 0.72494 0.73083 0.73794 0.74309 0.74888 0.76169 0.76855 0.77552 0.78037 0.80462 0.81054 0.81854 0.82379 0.83680 0.85550 0.86805 0.87907 0.88375 0.89432 0.89786 0.91050 0.91861 0.92205 0.92488 0.93778 0.94293 0.94771 0.95785 0.97472 0.98035 0.99846 1.02061 1.04652 1.04696 1.05264 1.07100 1.07679 1.08939 1.10376 1.12013 1.13395 1.14491 1.16378 1.18046 1.18761 1.20699 1.24186 1.25180 1.27450 1.27992 1.29990 1.31848 1.33052 1.35265 1.35556 1.36818 1.40139 1.42645 1.43790 1.45721 1.47695 1.49230 1.50069 1.50675 1.52504 1.53632 1.55115 1.55321 1.58314 1.59625 1.60271 1.60765 1.61363 1.64743 1.66731 1.68910 1.69351 1.70281 1.72040 1.72500 1.73613 1.75091 1.75523 1.75784 1.75793 1.77063 1.78732 1.78936 1.80682 1.81833 1.84735 1.84810 1.86028 1.86820 1.87450 1.89192 1.89848 1.90793 1.92128 1.93866 1.94568 1.95432 1.96543 1.98711 1.99924 2.01078 2.01656 2.02348 2.02841 2.05159 2.08376 2.09534 2.10628 2.11742 2.13650 2.15555 2.16118 2.18295 2.19718 2.20837 2.22230 2.23673 2.24499 2.27322 2.28328 2.29615 2.30778 2.32971 2.34915 2.35372 2.35663 2.37026 2.38345 2.39365 2.39818 2.40720 2.42175 2.42538 2.43273 2.46089 2.47401 2.49299 2.50560 2.53186 2.54813 2.56651 2.57369 2.62794 2.63982 2.65022 2.67879 2.71026 2.74724 2.75606 2.75720 2.76303 2.77780 2.79534 2.80002 2.82803 2.85502 2.86390 2.87965 2.91529 2.93541 2.96153 2.97511 2.98587 2.99286 2.99819 3.02061 3.04384 3.07780 3.20670 3.40622 3.41240 3.52707 51.39737 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 30 31 32 33 C C C C C C H H H H H H H H C H C H Pd Cl Cl C N H C H H H O C H H H 0.036813 0.034055 0.052681 -0.147039 0.091984 0.116028 0.042654 0.074925 0.036314 0.013750 0.032243 0.021627 0.028268 0.026820 -0.035347 0.033274 -0.031891 -0.012507 -0.112668 -0.314715 -0.356764 -0.278802 0.199498 0.081310 0.085819 0.079349 0.081448 0.079270 -0.246030 0.146694 0.053447 0.050936 0.036557 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 379.019 12.622 244.773 -20.586 1.446 229.107 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7225 -3.6639 2.0819 5.0170 -81.8554 -121.6491 -119.5292 -20.1707 0.7947 2.3411 25.8225 -13.9712 -11.8513 -20.1707 0.7947 2.3411 223.5006 -39.7522 0.3164 1.6043 -128.6440 30.1502 10.7515 7.8046 6.0423 0.1949 -4330.1237 -1799.8431 -650.0244 -316.4454 60.2178 7.6862 21.4855 -9.6586 8.6815 -1008.8567 -961.5979 -419.7331 -41.0313 15.1664 -10.7818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1605.6794694 9.997E-9 3.811E-6 17.5917875,-8.3549759,-9.2368115,-16.1093133,-0.9778425,3.5444851 C01 [X(C11H17Cl2N1O1Pd1)] -1.0334409 -1.3040687 1.0617971 0.000006819 0.000002086 -0.000000930 -0.000009342 0.000000860 -0.000000657 0.000006037 -0.000010710 -0.000012091 0.000002236 -0.000005242 0.000007085 -0.000000642 0.000003478 0.000005094 -0.000000895 -0.000003229 0.000002894 -0.000002867 -0.000000673 -0.000000398 0.000003398 -0.000001385 -0.000000059 0.000000137 -0.000001062 -0.000001152 -0.000001194 -0.000000990 -0.000004490 -0.000002117 -0.000000018 -0.000000183 0.000001839 -0.000003573 0.000000088 -0.000003173 0.000006252 0.000001614 0.000004092 0.000000864 -0.000006612 -0.000002624 -0.000006910 -0.000001457 0.000000130 -0.000003436 -0.000000460 -0.000002965 0.000009258 0.000004797 -0.000001882 -0.000003324 -0.000002929 0.000001980 -0.000001555 -0.000003535 -0.000001239 0.000002574 0.000005567 0.000007364 0.000004790 -0.000000287 0.000002025 0.000004249 0.000002844 0.000000482 0.000002277 0.000002239 -0.000005144 0.000003261 0.000001948 0.000002769 0.000005280 -0.000002277 0.000001216 0.000003896 0.000003589 0.000002131 0.000001638 0.000000965 -0.000001433 0.000001893 0.000003417 -0.000007069 0.000000253 0.000003453 0.000001533 -0.000005672 -0.000000470 0.000003069 -0.000001503 -0.000002638 -0.000003833 -0.000000769 -0.000000924 -0.000000836 -0.000002857 -0.000004046 339.4498 AuxInfo=1/1/N:2,1,30,4,15,6,17,5,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,5.3,7.3,9.3;2.2,3.1;;;/rA:33C3C3C3CCCHHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-14-03 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts(from scan nm1140 freeze 1 2 at 2.2 and scan 5 6 (took nm1128.com andchanged both to p(ch3)2)))) ES64L-G16RevC.01 93 C1[X(C11H17Cl2NOPd)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.4498 AuxInfo=1/1/N:2,1,30,4,15,6,17,5,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,5.3,7.3,9.3;2.2,3.1;;;/rA:33C3C3C3CCCHHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/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: "d_35_c2_ome_scan12_pdconstrained_B_ts.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 15 15 17 19 19 19 22 22 25 25 25 29 30 30 30 7 11 15 4 8 24 5 17 29 6 9 19 6 10 12 13 14 16 17 18 20 21 23 23 25 26 27 28 30 31 32 33 1.0879 1.0925 1.3986 1.4559 1.0917 1.0956 1.5013 1.382 1.3177 1.5363 1.0978 2.0599 1.537 1.0978 1.1003 1.0997 1.0997 1.0969 1.4163 1.0903 2.3006 2.3761 2.0867 1.1533 1.4545 1.098 1.0981 1.0981 1.4164 1.0951 1.1015 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 11 4 4 8 5 5 17 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 13 1 1 16 3 3 15 4 4 20 21 22 22 22 26 26 27 3 29 29 29 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 17 17 17 19 19 19 19 25 25 25 25 25 25 29 30 30 30 30 30 30 11 15 15 8 24 24 17 29 29 6 9 19 9 19 19 6 10 12 10 12 12 5 13 14 13 14 14 16 17 17 15 18 18 20 21 23 23 26 27 28 27 28 28 30 31 32 33 32 33 33 113.8365 122.2656 116.1389 117.2382 114.3235 114.5314 127.0206 110.4707 122.489 125.4443 110.495 90.2343 111.2281 109.6417 106.4325 110.0303 111.4078 105.4154 113.8711 108.4053 107.2774 118.2763 106.7288 110.0522 108.1097 106.4886 106.6346 114.6658 131.0441 113.067 126.1297 117.6497 115.6466 87.6412 90.6211 91.631 90.274 110.0073 109.8336 109.8686 109.1405 109.0595 108.9072 121.1031 106.3933 109.0167 111.2549 109.86 109.305 110.9063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 25 22 23 21 25 22 21 23 20 21 21 23 20 21 -1 -1 -1 -1 -2 -2 -2 -2 180.8951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9051 179.7642 181.1719 177.0426 176.8316 180.0455 177.7947 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 7 7 11 11 8 8 8 24 24 24 17 17 17 29 29 29 5 5 29 29 5 17 2 2 2 9 9 9 19 19 19 2 2 6 6 9 9 3 3 3 10 10 10 12 12 12 1 1 16 16 20 20 20 21 21 21 3 3 3 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 15 15 15 15 19 19 19 19 19 19 29 29 29 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 17 17 17 17 29 29 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 17 17 17 17 25 25 25 25 25 25 30 30 30 16 17 16 17 6 9 19 6 9 19 6 10 12 6 10 12 15 18 15 18 30 30 5 13 14 5 13 14 5 13 14 20 21 20 21 20 21 4 13 14 4 13 14 4 13 14 3 18 3 18 26 27 28 26 27 28 31 32 33 -158.9345 34.783 -11.562 -177.8444 50.5206 -171.701 -64.0312 -171.3077 -33.5294 74.1405 93.4466 -33.8244 -149.8655 -84.9596 147.7694 31.7283 -11.0892 178.0128 167.1405 -3.7575 163.9693 -14.5221 39.2817 161.3026 -83.3623 -98.242 23.7789 139.114 144.3152 -93.6639 21.6713 -103.6636 73.0723 128.2241 -55.0399 7.8206 -175.4434 -77.0141 161.6674 47.4056 48.8723 -72.4462 173.2921 168.1832 46.8647 -67.3971 -3.9816 167.076 -170.4357 0.622 -165.9589 -46.1645 73.3245 17.1781 136.9724 -103.5385 -172.3969 -53.9755 68.6436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14782 0.00002 0.00256 0.00697 0.00750 0.00863 0.01214 0.01338 0.01488 0.01901 0.01920 0.02316 0.02469 0.02656 0.02753 0.02934 0.03144 0.03184 0.03579 0.03610 0.03840 0.04590 0.04662 0.05139 0.05784 0.05821 0.06284 0.06361 0.06605 0.07016 0.07550 0.07865 0.08061 0.08167 0.08289 0.08724 0.09496 0.09669 0.10017 0.10472 0.10850 0.11809 0.11953 0.12065 0.12186 0.12593 0.12994 0.13166 0.13791 0.14291 0.14733 0.15248 0.15893 0.16298 0.17120 0.18348 0.19004 0.19569 0.21572 0.26085 0.26941 0.28440 0.29244 0.31503 0.34335 0.34537 0.34674 0.34805 0.35125 0.35199 0.35328 0.35335 0.35670 0.35699 0.35944 0.36271 0.36289 0.36400 0.36750 0.36852 0.37539 0.37548 0.38679 0.39100 0.40282 0.41362 0.47079 0.49390 0.62944 0.79965 1.35385 1.37291 1.57233 R4 D5 D2 D9 D7 1 -0.27993 -0.27101 -0.25885 0.25485 -0.24996 A12 R3 D1 D3 R19 Angle between quadratic step and forces= 88.65 degrees. 1 2 3 0.00755354 0.00010071 0.00000001 0.00009754 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.05584 2.06456 2.64293 2.75135 2.06299 2.07039 2.83696 2.61155 2.49000 2.90327 2.07453 3.89265 2.90444 2.07463 2.07926 2.07814 2.07808 2.07278 2.67638 2.06031 4.34759 4.49012 3.94329 2.17942 2.74866 2.07484 2.07503 2.07503 2.67654 2.06939 2.08156 2.08078 1.98682 2.13394 2.02701 2.04619 1.99532 1.99895 2.21693 1.92808 2.13784 2.18942 1.92850 1.57489 1.94130 1.91361 1.85760 1.92039 1.94443 1.83985 1.98743 1.89203 1.87234 2.06431 1.86277 1.92077 1.88687 1.85858 1.86112 2.00130 2.28715 1.97339 2.20138 2.05337 2.01841 1.52963 1.58164 1.59926 1.57558 1.91999 1.91696 1.91757 1.90486 1.90345 1.90079 2.11365 1.85691 1.90270 1.94176 1.91742 1.90773 1.93568 3.15721 3.17484 3.13748 3.16205 3.08998 3.08629 3.14239 3.10310 -2.77393 0.60708 -0.20179 -3.10397 0.88175 -2.99675 -1.11755 -2.98988 -0.58520 1.29400 1.63095 -0.59035 -2.61565 -1.48282 2.57906 0.55376 -0.19354 3.10691 2.91715 -0.06558 2.86180 -0.25346 0.68559 2.81526 -1.45495 -1.71465 0.41502 2.42800 2.51878 -1.63474 0.37823 -1.80927 1.27535 2.23793 -0.96063 0.13650 -3.06207 -1.34415 2.82163 0.82738 0.85298 -1.26442 3.02452 2.93535 0.81794 -1.17630 -0.06949 2.91603 -2.97466 0.01086 -2.89653 -0.80572 1.27975 0.29981 2.39062 -1.80709 -3.00889 -0.94205 1.19806 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00000 -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 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 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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 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00005 -0.00004 0.00018 -0.00010 0.00023 -0.00003 -0.00006 -0.00004 -0.00008 -0.00003 0.00007 -0.00005 0.00004 -0.00015 0.00007 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00006 0.00012 -0.00004 -0.00001 0.00004 -0.00002 -0.00005 0.00008 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00010 0.00008 0.00013 -0.00045 -0.00001 -0.00029 -0.00001 -0.00000 -0.00010 -0.00013 -0.00004 -0.00007 0.00015 0.00009 -0.00005 0.00019 0.00013 -0.00000 -0.00007 -0.00016 -0.00008 -0.00024 -0.00034 -0.00026 -0.00013 -0.00012 0.00007 0.00008 0.00017 0.00000 -0.00040 -0.00059 -0.00058 -0.00034 -0.00053 -0.00052 -0.00030 -0.00049 -0.00049 0.00055 0.00025 0.00049 0.00019 0.00050 0.00020 0.00035 0.00049 0.00052 0.00046 0.00060 0.00062 0.00035 0.00049 0.00051 0.00020 0.00019 0.00017 0.00016 -0.02813 -0.02797 -0.02810 -0.02785 -0.02768 -0.02781 0.00039 0.00039 0.00038 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00005 -0.00004 0.00018 -0.00010 0.00023 -0.00003 -0.00006 -0.00004 -0.00008 -0.00003 0.00007 -0.00005 0.00004 -0.00015 0.00007 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00006 0.00012 -0.00004 -0.00001 0.00004 -0.00002 -0.00005 0.00008 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00010 0.00008 0.00013 -0.00045 -0.00001 -0.00029 -0.00001 -0.00000 -0.00010 -0.00013 -0.00004 -0.00007 0.00015 0.00009 -0.00005 0.00019 0.00013 -0.00000 -0.00007 -0.00016 -0.00008 -0.00024 -0.00034 -0.00026 -0.00013 -0.00012 0.00007 0.00008 0.00017 0.00000 -0.00040 -0.00059 -0.00058 -0.00034 -0.00053 -0.00052 -0.00030 -0.00049 -0.00049 0.00055 0.00025 0.00049 0.00019 0.00050 0.00020 0.00035 0.00049 0.00052 0.00046 0.00060 0.00062 0.00035 0.00049 0.00051 0.00020 0.00019 0.00017 0.00016 -0.02813 -0.02797 -0.02810 -0.02785 -0.02768 -0.02781 0.00039 0.00039 0.00038 2.05584 2.06456 2.64292 2.75132 2.06300 2.07039 2.83695 2.61156 2.49001 2.90329 2.07453 3.89265 2.90444 2.07464 2.07926 2.07815 2.07808 2.07278 2.67639 2.06032 4.34761 4.49001 3.94328 2.17942 2.74866 2.07484 2.07504 2.07503 2.67653 2.06939 2.08155 2.08078 1.98683 2.13392 2.02704 2.04621 1.99531 1.99897 2.21689 1.92812 2.13784 2.18944 1.92848 1.57483 1.94126 1.91379 1.85750 1.92062 1.94440 1.83979 1.98739 1.89195 1.87232 2.06438 1.86272 1.92081 1.88673 1.85864 1.86114 2.00130 2.28716 1.97339 2.20139 2.05335 2.01843 1.52962 1.58158 1.59938 1.57554 1.91998 1.91699 1.91754 1.90481 1.90353 1.90076 2.11366 1.85692 1.90274 1.94174 1.91740 1.90774 1.93567 3.15712 3.17492 3.13761 3.16160 3.08996 3.08600 3.14238 3.10310 -2.77403 0.60695 -0.20183 -3.10404 0.88190 -2.99666 -1.11760 -2.98969 -0.58507 1.29399 1.63088 -0.59051 -2.61573 -1.48307 2.57872 0.55350 -0.19367 3.10679 2.91722 -0.06550 2.86197 -0.25346 0.68520 2.81467 -1.45553 -1.71499 0.41449 2.42747 2.51847 -1.63524 0.37775 -1.80873 1.27561 2.23842 -0.96043 0.13699 -3.06186 -1.34380 2.82212 0.82790 0.85344 -1.26382 3.02514 2.93570 0.81843 -1.17579 -0.06929 2.91621 -2.97449 0.01101 -2.92466 -0.83369 1.25166 0.27197 2.36294 -1.83490 -3.00851 -0.94166 1.19844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.052891 0.007554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.503256e-08 def2SVP (5D, 7F) 354 A 334 A 334 583 354 75 75 1570.4906622446 33 33 33 1.00e+00 60 F 0.000000 1.959523 0.000000 3.150972 3.303288 0.000000 2.788789 1.455949 3.268798 0.000000 3.125862 3.227690 1.501252 2.638149 0.000000 3.433916 2.659789 2.489307 1.536344 1.536965 0.000000 1.087902 2.330969 3.119932 2.556230 2.600978 2.965422 0.000000 2.427512 1.091689 3.036915 2.183236 3.432382 3.011098 3.029204 0.000000 3.086607 2.108120 4.125520 1.097793 3.219051 2.187891 2.622536 3.074137 0.000000 2.660446 3.326424 2.159209 2.896652 1.097846 2.221082 1.897871 3.745684 3.189506 0.000000 1.092519 2.511163 4.219923 3.510186 4.193098 4.397455 1.826960 3.029885 3.597050 3.633547 0.000000 4.180549 4.291072 2.083883 3.536852 1.100296 2.154253 3.573889 4.451974 4.033949 1.770153 5.236285 0.000000 4.185594 3.486764 3.406926 2.131277 2.149972 1.099707 3.501143 4.005866 2.290864 2.619940 5.073133 2.376178 0.000000 4.179411 3.129816 2.583251 2.174440 2.128604 1.099672 3.901388 3.147574 3.008785 3.079274 5.161374 2.485990 1.763804 0.000000 1.398578 2.517536 2.494744 3.443661 3.129610 3.740265 2.182672 2.353689 4.073514 2.941242 2.120358 4.106322 4.683727 4.207703 0.000000 2.107022 3.119570 3.400899 4.292485 4.205833 4.749340 3.080686 2.772780 4.912540 4.025116 2.346163 5.160719 5.722202 5.128339 1.096869 0.000000 2.561871 3.093991 1.381971 3.647015 2.581076 3.416504 2.972769 2.649942 4.489431 2.804183 3.477369 3.355875 4.421633 3.604494 1.416280 2.103876 0.000000 3.460665 3.879379 2.120605 4.554507 3.532356 4.322728 4.011601 3.191929 5.465941 3.847538 4.236422 4.164820 5.357451 4.305888 2.128661 2.318106 1.090270 0.000000 4.438985 2.527354 4.590249 2.059903 4.313317 2.954846 4.502514 2.700310 2.593791 4.842738 4.978042 5.054784 3.407725 2.810024 4.846790 5.438131 4.909593 5.531395 0.000000 5.171404 3.587537 6.250058 3.024249 5.570853 4.201449 5.029968 4.277555 2.603078 5.746912 5.377471 6.307525 4.182014 4.502259 6.073015 6.656136 6.518645 7.310416 2.300646 0.000000 4.737337 3.182017 3.621025 3.161487 4.071052 3.251109 5.026569 2.519313 4.181293 4.912726 5.500504 4.676524 4.099127 2.522627 4.429967 4.904610 3.917960 4.141405 2.376067 4.674281 0.000000 7.513868 5.554958 7.407405 5.296711 7.340463 5.960844 7.710243 5.409574 5.688368 8.011671 7.915283 7.916979 6.251013 5.444338 7.749061 8.113806 7.689663 8.027504 3.239539 4.013713 4.040792 0.000000 6.393913 4.436042 6.353410 4.145096 6.238962 4.860095 6.562215 4.351138 4.568825 6.876637 6.830633 6.862509 5.194751 4.418042 6.670287 7.094329 6.642883 7.057645 2.086701 3.149696 3.169770 1.153297 0.000000 2.364785 1.095606 4.370365 2.152715 4.234269 3.586559 2.816754 1.839925 2.365142 4.183445 2.431653 5.297688 4.255690 4.092289 3.167083 3.525897 4.016500 4.738586 2.790255 3.243589 3.905011 5.538133 4.477649 0.000000 8.938834 6.982430 8.774217 6.749803 8.749642 7.372497 9.160026 6.789918 7.114685 9.449970 9.306850 9.281483 7.623195 6.798131 9.136903 9.445105 9.048814 9.313078 4.693737 5.261256 5.298109 1.454526 2.607817 6.917800 0.000000 9.370160 7.434355 8.876232 7.209345 8.971977 7.666620 9.616675 7.108518 7.698089 9.761050 9.815279 9.434907 7.968023 6.960348 9.419178 9.714220 9.183504 9.346869 5.180609 6.091710 5.314113 2.100940 3.158267 7.493987 1.097956 0.000000 9.515513 7.559543 9.364371 7.159729 9.185718 7.738958 9.632940 7.489542 7.400028 9.868401 9.889080 9.657035 7.839354 7.203940 9.820094 10.204797 9.741710 10.086208 5.153941 5.378477 6.020096 2.098852 3.153066 7.478290 1.098061 1.789374 0.000000 9.202423 7.272613 9.317014 7.224028 9.356350 8.010187 9.515574 7.065506 7.559979 9.993216 9.456933 9.976309 8.326366 7.506323 9.413771 9.612755 9.445361 9.673073 5.180148 5.581595 5.835187 2.099289 3.154589 7.068908 1.098060 1.788473 1.786862 0.000000 4.445364 4.320650 1.317654 4.124906 2.318100 3.080333 4.408688 3.886534 5.048349 3.207171 5.506503 2.346177 3.880914 2.723945 3.684725 4.451258 2.366910 2.600659 5.062734 6.949484 3.621569 7.515123 6.559507 5.409869 8.790678 8.738315 9.382677 9.420989 0.000000 5.204750 4.963675 2.381274 5.036985 3.654425 4.225502 5.414828 4.247786 6.061004 4.493655 6.179783 3.761190 5.109517 3.673971 4.182267 4.660679 2.808154 2.464978 5.589988 7.690262 3.643791 7.626874 6.786542 5.995178 8.791781 8.601148 9.496284 9.368301 1.416366 0.000000 6.204394 5.825341 3.242772 5.720257 4.296162 4.754301 6.328751 5.130750 6.733621 5.226112 7.206057 4.170920 5.507306 4.038167 5.248392 5.752926 3.871643 3.551933 6.089359 8.236000 4.054339 7.833045 7.085467 6.866816 8.903874 8.603388 9.567944 9.559857 2.020091 1.095074 0.000000 4.987954 4.454006 2.647096 4.692053 3.920135 4.170541 5.351523 3.590141 5.772543 4.762904 5.888793 4.265062 5.148013 3.549205 3.986223 4.343042 2.793526 2.396358 4.939473 7.126234 2.818194 6.785028 5.982147 5.411149 7.925414 7.738395 8.695901 8.435390 2.058193 1.101515 1.797803 0.000000 5.381917 5.479795 2.777369 5.737504 4.179353 5.000627 5.674828 4.743971 6.729807 4.833435 6.289386 4.299423 5.905767 4.605953 4.186532 4.503716 2.827425 2.185666 6.452032 8.494896 4.546032 8.562793 7.711645 6.471820 9.728812 9.540133 10.476077 10.243343 2.085487 1.101102 1.791332 1.814214 0.000000 C11H17Cl2NOPd 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 0 0 0 0 339.4498 AuxInfo=1/1/N:2,1,30,4,15,6,17,5,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,5.3,7.3,9.3;2.2,3.1;;;/rA:33C3C3C3CCCHHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5659855 0.2153914 0.1775411 1 -1605.67946941 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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=1587335867. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.12D+02 1.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 5.99D+01 2.19D+00. 99 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.37D+00 2.57D-01. 99 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 4.83D-02 2.24D-02. 99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.60D-04 1.76D-03. 99 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.11D-06 9.99D-05. 70 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.31D-09 5.29D-06. 9 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 7.91D-12 3.37D-07. 3 vectors produced by pass 8 Test12= 1.94D-14 1.00D-09 XBig12= 1.85D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 676 with 102 vectors. Isotropic polarizability for W= 0.000000 213.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5462.500S Mon May 9 00:29:49 2022 -100.22857 -100.22031 -18.88628 -14.13922 -10.16551 -10.12370 -10.12137 -10.11447 -10.11254 -10.09141 -10.07612 -10.07050 -10.06947 -10.04933 -10.04879 -9.07263 -9.06495 -7.09625 -7.08960 -7.08899 -7.08883 -7.08077 -7.08050 -3.38825 -2.12471 -2.11646 -2.08753 -1.14544 -0.96731 -0.88985 -0.84039 -0.82430 -0.82005 -0.76829 -0.75465 -0.73437 -0.72531 -0.69583 -0.65363 -0.60929 -0.59457 -0.57363 -0.56875 -0.54401 -0.54037 -0.52547 -0.51606 -0.51594 -0.50765 -0.50222 -0.48006 -0.47398 -0.45625 -0.44871 -0.43366 -0.41853 -0.41054 -0.40946 -0.40733 -0.40117 -0.39136 -0.37402 -0.36901 -0.36544 -0.32586 -0.32325 -0.31919 -0.29532 -0.28469 -0.28119 -0.27259 -0.26667 -0.24459 -0.23312 -0.23260 -0.08185 -0.00649 0.03440 0.04697 0.05525 0.07777 0.08191 0.09306 0.10507 0.11046 0.11850 0.13047 0.13080 0.14451 0.15030 0.15969 0.16053 0.16482 0.16633 0.16862 0.18196 0.18916 0.19193 0.19874 0.20802 0.21559 0.22058 0.23280 0.23663 0.25429 0.26825 0.28256 0.28964 0.29673 0.30722 0.32261 0.33607 0.35627 0.37548 0.37882 0.41287 0.42513 0.45017 0.45128 0.45894 0.46840 0.47148 0.47424 0.48067 0.49488 0.50145 0.50806 0.51272 0.52112 0.52746 0.53646 0.55041 0.57274 0.58012 0.59306 0.59800 0.60451 0.61799 0.61939 0.62447 0.65166 0.65235 0.65783 0.66218 0.66377 0.66452 0.66498 0.67929 0.68060 0.68303 0.69098 0.69225 0.69798 0.71079 0.71701 0.72128 0.72494 0.73083 0.73794 0.74309 0.74888 0.76169 0.76855 0.77552 0.78037 0.80462 0.81054 0.81854 0.82379 0.83680 0.85550 0.86805 0.87907 0.88375 0.89432 0.89786 0.91050 0.91861 0.92205 0.92488 0.93778 0.94293 0.94771 0.95785 0.97472 0.98035 0.99846 1.02061 1.04652 1.04696 1.05264 1.07100 1.07679 1.08939 1.10376 1.12013 1.13395 1.14491 1.16378 1.18046 1.18761 1.20699 1.24186 1.25180 1.27450 1.27992 1.29990 1.31848 1.33052 1.35265 1.35556 1.36818 1.40139 1.42645 1.43790 1.45721 1.47695 1.49230 1.50069 1.50675 1.52504 1.53632 1.55115 1.55321 1.58314 1.59625 1.60271 1.60765 1.61363 1.64743 1.66731 1.68910 1.69351 1.70281 1.72040 1.72500 1.73613 1.75091 1.75523 1.75784 1.75793 1.77063 1.78732 1.78936 1.80682 1.81833 1.84735 1.84810 1.86028 1.86820 1.87450 1.89192 1.89848 1.90793 1.92128 1.93866 1.94568 1.95432 1.96543 1.98711 1.99924 2.01078 2.01656 2.02348 2.02841 2.05159 2.08376 2.09534 2.10628 2.11742 2.13650 2.15555 2.16118 2.18295 2.19718 2.20837 2.22230 2.23673 2.24499 2.27322 2.28328 2.29615 2.30778 2.32971 2.34915 2.35372 2.35663 2.37026 2.38345 2.39365 2.39818 2.40720 2.42175 2.42538 2.43273 2.46089 2.47401 2.49299 2.50560 2.53186 2.54813 2.56651 2.57369 2.62794 2.63982 2.65022 2.67879 2.71026 2.74724 2.75606 2.75720 2.76303 2.77780 2.79534 2.80002 2.82803 2.85502 2.86390 2.87965 2.91529 2.93541 2.96153 2.97511 2.98587 2.99286 2.99819 3.02061 3.04384 3.07780 3.20670 3.40622 3.41240 3.52707 51.39737 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 30 31 32 33 C C C C C C H H H H H H H H C H C H Pd Cl Cl C N H C H H H O C H H H 0.036813 0.034055 0.052680 -0.147039 0.091984 0.116027 0.042653 0.074925 0.036314 0.013750 0.032243 0.021627 0.028268 0.026820 -0.035346 0.033274 -0.031891 -0.012507 -0.112669 -0.314715 -0.356764 -0.278803 0.199499 0.081310 0.085819 0.079349 0.081448 0.079270 -0.246030 0.146694 0.053447 0.050936 0.036557 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 15 17 19 20 21 22 23 25 29 30 C C C C C C C C Pd Cl Cl C N C O C 0.111710 0.190289 0.052680 -0.110725 0.127361 0.171116 -0.002073 -0.044397 -0.112669 -0.314715 -0.356764 -0.278803 0.199499 0.325886 -0.246030 0.287634 0.00000 296.774 3.083 196.000 -13.121 7.216 147.573 352.736 9.933 275.424 -25.354 13.924 214.729 -555.1539 -0.0026 -0.0021 0.0008 1.4219 3.5282 7.1980 16.0727 29.4027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -555.1539 16.0523 29.3998 31.0148 42.1479 59.3555 94.9375 102.8396 115.7987 141.7083 164.7058 179.5258 203.2731 207.9246 220.8974 238.1074 249.1728 256.7574 263.6699 270.7123 286.5614 297.7380 330.9347 359.8134 369.2736 383.2701 427.4114 430.4963 447.7059 535.9158 616.3175 639.4622 682.3214 773.7857 776.1647 802.1105 856.0259 879.4662 923.9138 935.3003 954.8489 979.8859 1013.5949 1024.7024 1025.7692 1033.5387 1041.9537 1049.6960 1069.8415 1113.5874 1118.0170 1157.0114 1167.9497 1187.2571 1199.2433 1232.2184 1264.1527 1286.7131 1313.9612 1342.0530 1362.0615 1370.6971 1385.4202 1406.1871 1419.8129 1420.2747 1428.1832 1435.4228 1445.2477 1454.3885 1460.0910 1464.1765 1498.0492 1594.3145 1630.7321 2464.1475 3069.4072 3099.9311 3105.4652 3112.0244 3152.3297 3165.8560 3167.7951 3173.3131 3178.9418 3189.0696 3201.5653 3208.9541 3210.1724 3227.2036 3252.9991 3284.7644 3304.5420 9.8942 1.0184 4.2730 4.9691 7.5665 7.0886 4.9436 9.1639 5.2510 7.2836 7.6290 3.9306 5.9041 4.1250 3.8051 3.4009 4.4438 1.2488 4.7863 4.6259 4.4425 4.4445 3.6314 5.4196 3.0074 2.8464 4.1938 2.5521 3.4074 3.0086 2.8696 2.8324 2.5796 1.9908 1.6959 1.7449 1.4828 1.5339 1.6700 1.3954 1.5491 3.8400 1.5107 1.4775 1.4759 1.4021 2.2792 1.3168 1.5215 1.5291 2.2064 1.3156 1.3709 1.2126 1.2937 1.5853 1.3994 1.2759 1.3367 1.3986 1.5489 1.3116 1.2851 1.4603 1.0362 1.0365 1.1144 1.1542 1.5615 1.0642 1.1389 1.3670 2.2256 4.2936 4.5856 12.6196 1.0343 1.0355 1.0629 1.0633 1.0926 1.0996 1.0586 1.1085 1.1020 1.0825 1.0695 1.1050 1.1054 1.1046 1.0900 1.1157 1.1120 1.7966 0.0002 0.0022 0.0028 0.0079 0.0147 0.0263 0.0571 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