Gaussian 16 GINC-EXP-4-27 APOTLURI1 Title Card Required ES64L-G16RevC.01 24-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 (6D, 7F) 6-31G(d,p) RmPW1PW91 6-31G(d,p) FOpt # opt freq mpw1pw91/6-31g(d,p) nosymm 120.107 1 1 AuxInfo=1/0/N:20,24,16,14,10,3,7,6,13,1/E:(1,2)/CRV:4.3,8.3,9.3/rA:27nCHCHHC3CHHCHHC3C3HCHHHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s20;s6;s24;s24;s24;/rC:1.1497,.2986,.0187;2.2048,.5754,.0443;.7132,.3161,-1.5123;1.2876,1.1519,-1.9272;1.0709,-.5674,-2.0544;1.0332,-1.1214,.3063;.3348,1.3419,.7968;.5632,1.2585,1.862;.7353,2.3079,.4796;-1.1738,1.3365,.5699;-1.6853,.6629,1.2698;-1.5658,2.3266,.8251;-1.6092,.9867,-.8198;-.7472,.4944,-1.7227;-1.1161,.2066,-2.7028;-3.0571,1.1866,-1.1323;-3.3127,2.2489,-1.0737;-3.3124,.8298,-2.1296;-3.6926,.6725,-.405;2.2288,-1.9682,.2414;2.5286,-2.1178,1.2941;2.0183,-2.9662,-.1469;3.0707,-1.5021,-.2681;-.2567,-1.7258,.6019;-.9545,-1.4211,-.2032;-.2285,-2.8073,.7068;-.6895,-1.2615,1.4971; g16 Output=1R.log nprocshared=16 mem=32GB # opt freq mpw1pw91/6-31g(d,p) nosymm 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 3 3 3 6 6 7 7 7 10 10 10 13 13 14 16 16 16 20 20 20 24 24 24 2 3 6 7 4 5 14 20 24 8 9 10 11 12 13 14 16 15 17 18 19 21 22 23 25 26 27 1.0911 1.592 1.4535 1.5355 1.0957 1.0966 1.4863 1.4666 1.4548 1.0926 1.0928 1.5256 1.0978 1.0951 1.4978 1.3419 1.4946 1.086 1.0942 1.0895 1.0942 1.1047 1.0914 1.089 1.1081 1.0869 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 6 1 1 1 4 4 5 1 1 20 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 13 13 13 13 17 17 18 6 6 6 21 21 22 6 6 6 25 25 26 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 3 6 7 6 7 7 4 5 14 5 14 14 20 24 24 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 106.55 108.7049 109.2034 100.3182 109.5294 121.3959 103.2284 112.1536 114.0092 104.8529 111.7192 110.3126 119.3423 121.1429 119.4638 109.346 105.0171 116.5524 105.8937 110.5717 108.8016 111.5999 108.4298 115.2333 103.8507 108.2276 108.8637 121.5513 116.3856 122.0486 125.4441 115.4517 119.0983 110.1794 112.0011 111.1557 108.1909 106.5497 108.5665 104.9071 112.738 113.8181 105.5239 107.0969 111.968 107.2478 114.2068 109.8543 111.1066 103.1727 110.6361 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 6 6 6 7 7 7 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 1 1 4 4 5 5 1 1 1 24 24 24 1 1 1 20 20 20 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 16 16 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 20 20 20 20 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 24 20 24 20 24 8 9 10 8 9 10 8 9 10 13 15 13 15 13 15 21 22 23 21 22 23 25 26 27 25 26 27 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 3 15 17 18 19 17 18 19 -35.8102 76.5249 -157.1999 -149.0235 -36.6883 89.5869 82.1908 -165.4741 -39.1989 -14.8838 167.7278 96.6666 -80.7218 -142.7242 39.8874 -69.3265 43.9203 164.3907 174.3402 -72.413 48.0575 58.2926 171.5394 -67.9902 19.188 -161.7084 -97.3683 81.7353 146.421 -34.4754 101.8501 -143.8277 -14.8977 -80.7171 33.6051 162.5351 50.9197 174.4916 -60.5374 -126.4656 -2.8937 122.0773 89.2333 -156.9803 -34.7184 -36.4362 77.3502 -160.3879 -152.3342 -38.5478 83.7141 10.9117 -170.4453 -114.7962 63.8469 132.9406 -48.4164 -4.0377 176.8886 177.3965 -1.6772 64.5171 -175.0042 -53.3635 -116.8472 3.6315 125.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 27 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00634 0.00830 0.00979 0.01214 0.01288 0.01361 0.01380 0.01737 0.02031 0.02883 0.03451 0.04089 0.04244 0.04766 0.05235 0.05612 0.05913 0.06220 0.06788 0.07056 0.07137 0.07391 0.07856 0.08183 0.08891 0.09124 0.09406 0.09900 0.10193 0.12446 0.14205 0.15608 0.15974 0.15996 0.16000 0.16000 0.16002 0.16015 0.16032 0.16238 0.16563 0.19199 0.19984 0.23213 0.24287 0.24652 0.25045 0.28142 0.29126 0.31486 0.32097 0.32654 0.32955 0.33331 0.33857 0.33994 0.34076 0.34193 0.34208 0.34279 0.34335 0.34378 0.34517 0.34569 0.34646 0.34761 0.34895 0.34975 0.35210 0.35381 0.36775 0.38664 0.41884 0.57060 -4.89244973e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.06427 3.01199 2.75158 2.90566 2.07250 2.07339 2.81096 2.77746 2.75262 2.06603 2.06643 2.88663 2.07613 2.07119 2.83415 2.54301 2.82789 2.05343 2.06910 2.06047 2.06886 2.08672 2.06413 2.05965 2.09633 2.05587 2.07490 1.86088 1.89681 1.90556 1.75373 1.90770 2.11972 1.79864 1.95808 1.98920 1.83132 1.94875 1.92792 2.08462 2.11216 2.08509 1.90883 1.83077 2.03513 1.84926 1.92948 1.89902 1.94691 1.89127 2.01169 1.81285 1.88902 1.90124 2.12037 2.03236 2.13019 2.18783 2.01615 2.07911 1.92339 1.95568 1.94154 1.88714 1.85887 1.89380 1.83729 1.96624 1.98601 1.84246 1.86971 1.94961 1.86801 1.99496 1.91992 1.94069 1.80070 1.92882 -0.64085 1.31991 -2.75577 -2.61786 -0.65710 1.55041 1.41680 -2.90563 -0.69812 -0.26414 2.93281 1.68524 -1.40100 -2.49520 0.70175 -1.20542 0.77145 2.87314 3.04834 -1.25798 0.84371 1.02176 2.99863 -1.18287 0.34992 -2.80740 -1.67928 1.44659 2.57310 -0.58422 1.78653 -2.49751 -0.25545 -1.40955 0.58960 2.83165 0.87688 3.03384 -1.06769 -2.20934 -0.05238 2.12927 1.56170 -2.73632 -0.60144 -0.63261 1.35256 -2.79576 -2.65654 -0.67137 1.46350 0.18400 -2.98155 -2.00929 1.10835 2.31352 -0.85202 -0.07442 3.08342 3.09248 -0.03286 1.12934 -3.05168 -0.92829 -2.03635 0.06581 2.18921 0.00001 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-0.00005 -0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00009 -0.00001 0.00008 -0.00005 0.00002 0.00006 0.00015 0.00014 0.00009 0.00019 0.00019 0.00013 0.00024 0.00023 0.00018 -0.00015 -0.00007 -0.00016 -0.00008 -0.00014 -0.00006 -0.00003 -0.00002 -0.00001 -0.00012 -0.00012 -0.00011 -0.00006 -0.00006 -0.00004 -0.00022 -0.00014 -0.00033 -0.00025 -0.00026 -0.00018 0.00023 0.00014 0.00022 0.00015 0.00006 0.00014 0.00028 0.00014 0.00026 0.00036 0.00022 0.00034 0.00011 0.00011 0.00004 0.00014 0.00014 0.00007 0.00012 0.00013 0.00005 -0.00002 -0.00006 -0.00008 -0.00011 -0.00007 -0.00010 0.00013 0.00005 0.00016 0.00008 -0.00001 -0.00000 -0.00002 -0.00004 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00004 0.00000 -0.00000 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00002 0.00004 0.00018 -0.00000 -0.00013 -0.00002 -0.00005 -0.00001 0.00006 -0.00002 0.00005 0.00008 -0.00003 -0.00006 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00008 -0.00005 0.00000 -0.00006 0.00001 -0.00005 0.00003 -0.00006 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00002 0.00012 -0.00019 0.00007 0.00007 -0.00015 0.00002 0.00014 -0.00009 -0.00004 0.00010 -0.00032 -0.00028 -0.00027 -0.00035 -0.00031 -0.00030 -0.00030 -0.00026 -0.00025 -0.00029 -0.00016 -0.00028 -0.00015 -0.00021 -0.00008 -0.00015 -0.00018 -0.00014 -0.00011 -0.00014 -0.00011 -0.00026 -0.00029 -0.00025 0.00028 0.00029 0.00033 0.00034 0.00024 0.00025 0.00081 0.00053 0.00072 0.00068 0.00040 0.00059 0.00057 0.00037 0.00063 0.00070 0.00050 0.00076 0.00048 0.00042 0.00040 0.00048 0.00043 0.00040 0.00050 0.00044 0.00042 -0.00037 -0.00037 -0.00045 -0.00045 -0.00037 -0.00037 0.00004 0.00003 0.00004 0.00003 0.00014 0.00012 0.00013 0.00014 0.00012 0.00013 2.06429 3.01202 2.75161 2.90570 2.07250 2.07339 2.81099 2.77743 2.75264 2.06604 2.06644 2.88667 2.07615 2.07121 2.83418 2.54302 2.82793 2.05344 2.06911 2.06048 2.06887 2.08677 2.06415 2.05964 2.09636 2.05588 2.07487 1.86083 1.89679 1.90560 1.75390 1.90769 2.11959 1.79862 1.95803 1.98918 1.83139 1.94873 1.92797 2.08471 2.11213 2.08503 1.90883 1.83077 2.03513 1.84923 1.92948 1.89905 1.94692 1.89126 2.01177 1.81280 1.88902 1.90118 2.12039 2.03231 2.13022 2.18777 2.01616 2.07915 1.92338 1.95569 1.94155 1.88712 1.85888 1.89379 1.83721 1.96622 1.98613 1.84227 1.86977 1.94967 1.86786 1.99498 1.92006 1.94061 1.80066 1.92892 -0.64117 1.31963 -2.75604 -2.61820 -0.65741 1.55011 1.41651 -2.90588 -0.69837 -0.26443 2.93265 1.68496 -1.40114 -2.49541 0.70167 -1.20556 0.77127 2.87300 3.04823 -1.25812 0.84361 1.02151 2.99834 -1.18312 0.35021 -2.80710 -1.67894 1.44693 2.57334 -0.58397 1.78735 -2.49698 -0.25473 -1.40886 0.59000 2.83224 0.87746 3.03421 -1.06706 -2.20863 -0.05188 2.13003 1.56218 -2.73589 -0.60104 -0.63213 1.35298 -2.79535 -2.65604 -0.67093 1.46392 0.18362 -2.98192 -2.00974 1.10790 2.31316 -0.85239 -0.07438 3.08345 3.09252 -0.03283 1.12949 -3.05156 -0.92816 -2.03621 0.06593 2.18933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001508 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.446261e-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 1 1 1 1 3 3 3 6 6 7 7 7 10 10 10 13 13 14 16 16 16 20 20 20 24 24 24 2 3 6 7 4 5 14 20 24 8 9 10 11 12 13 14 16 15 17 18 19 21 22 23 25 26 27 1.0924 1.5939 1.4561 1.5376 1.0967 1.0972 1.4875 1.4698 1.4566 1.0933 1.0935 1.5275 1.0986 1.096 1.4998 1.3457 1.4965 1.0866 1.0949 1.0904 1.0948 1.1042 1.0923 1.0899 1.1093 1.0879 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 6 1 1 1 4 4 5 1 1 20 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 13 13 13 13 17 17 18 6 6 6 21 21 22 6 6 6 25 25 26 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 3 6 7 6 7 7 4 5 14 5 14 14 20 24 24 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 106.6204 108.6794 109.1807 100.4811 109.303 121.4511 103.0545 112.19 113.9727 104.9271 111.6549 110.4618 119.44 121.018 119.4668 109.3681 104.8956 116.6046 105.9545 110.5512 108.8061 111.5496 108.3618 115.2613 103.8687 108.2328 108.9329 121.4884 116.4458 122.0509 125.3533 115.5166 119.1241 110.202 112.0523 111.2423 108.125 106.5052 108.5067 105.269 112.6571 113.7901 105.5652 107.1262 111.7041 107.0289 114.3026 110.0032 111.1935 103.1727 110.5133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 6 6 6 7 7 7 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 1 1 4 4 5 5 1 1 1 24 24 24 1 1 1 20 20 20 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 16 16 10 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 20 20 20 20 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 24 20 24 20 24 8 9 10 8 9 10 8 9 10 13 15 13 15 13 15 21 22 23 21 22 23 25 26 27 25 26 27 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 3 15 17 18 19 17 18 -36.7179 75.6251 -157.8939 -149.9921 -37.6491 88.832 81.1768 -166.4802 -39.9992 -15.134 168.0376 96.5571 -80.2713 -142.9643 40.2073 -69.0653 44.2007 164.6188 174.6571 -72.0768 48.3413 58.5427 171.8087 -67.7732 20.0491 -160.852 -96.2155 82.8834 147.4278 -33.4733 102.3608 -143.0967 -14.6362 -80.7612 33.7813 162.2418 50.2418 173.8264 -61.1741 -126.5857 -3.0011 121.9984 89.4789 -156.7794 -34.4602 -36.246 77.4957 -160.1851 -152.2086 -38.4669 83.8523 10.5423 -170.8302 -115.1236 63.5039 132.5551 -48.8174 -4.2638 176.6672 177.1861 -1.883 64.7066 -174.8486 -53.1869 -116.6742 3.7706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 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4.999725 5.886266 4.491420 4.800940 5.309347 5.673629 4.208459 4.972260 4.349975 2.853811 3.267491 2.591934 2.137728 3.179691 3.418678 1.094920 0.000000 4.986158 5.945625 4.111498 4.620738 4.612152 5.347372 4.711012 5.585997 5.048190 3.485941 3.775184 3.753427 2.157191 2.624134 2.360378 1.090351 1.769324 0.000000 4.880793 5.923513 4.564840 5.230314 5.208457 5.104790 4.261587 4.861858 4.811046 2.785898 2.616297 2.971252 2.150610 3.238729 3.490804 1.094796 1.754578 1.773485 0.000000 2.526684 2.558216 3.262823 3.932127 2.938835 1.469768 3.863207 3.988441 4.544663 4.763309 4.837717 5.770466 4.962009 4.333212 4.952070 6.308539 7.092899 6.642910 6.517352 0.000000 3.074556 3.001316 4.147742 4.775642 3.980200 2.057768 4.146388 3.971569 4.865247 5.132085 5.065639 6.081040 5.597655 5.167943 5.884862 6.935261 7.681516 7.385984 7.032246 1.104247 0.000000 3.385345 3.555736 3.788661 4.557587 3.213289 2.142469 4.727904 4.912192 5.469315 5.411099 5.386255 6.472728 5.403574 4.692299 5.121504 6.624474 7.512265 6.825015 6.772206 1.092290 1.749220 0.000000 2.654535 2.278980 3.235508 3.623307 2.844499 2.154192 4.096146 4.304773 4.539203 5.183737 5.457892 6.121075 5.335705 4.550364 5.134470 6.753089 7.457751 7.049871 7.111361 1.089922 1.765255 1.805980 0.000000 2.535310 3.419447 3.096230 4.132316 3.201049 1.456625 3.135554 3.353082 4.159731 3.199123 2.870549 4.269328 3.338218 3.239453 3.903735 4.383591 5.278250 4.811584 4.298780 2.527503 2.906099 2.701148 3.450756 0.000000 2.720174 3.741095 2.732456 3.813452 2.882413 2.073355 3.203403 3.709609 4.141769 2.865998 2.660348 3.929217 2.550480 2.430437 2.958707 3.456359 4.431067 3.762229 3.441181 3.263903 3.863152 3.354270 4.028079 1.109329 0.000000 3.471000 4.226036 3.945474 4.994716 3.797379 2.147022 4.196072 4.316607 5.216682 4.255082 3.814356 5.312269 4.303352 4.114982 4.607888 5.208224 6.170341 5.519803 5.016978 2.643780 2.912497 2.414510 3.684944 1.087920 1.812950 0.000000 2.837195 3.732908 3.682371 4.636425 4.040855 2.102742 2.896678 2.856579 3.988800 2.808022 2.187993 3.765792 3.351706 3.662716 4.457131 4.292286 5.077409 4.924948 4.035461 3.260423 3.348422 3.602479 4.168144 1.097988 1.729548 1.796198 0.000000 2.3305517 0.8871291 0.8748356 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 6 1 6 1 1 6 6 1 1 6 1 1 6 6 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000021656 0.000974782 -0.000400481 0.000827858 0.000182763 0.000148232 0.000039190 -0.000105972 -0.000128671 0.000332458 0.000507985 -0.000216965 0.000310033 -0.000455953 -0.000370359 0.000149152 0.000206742 0.000353957 0.000082013 0.000385215 0.000327965 0.000117814 -0.000038181 0.000511274 0.000209416 0.000363014 -0.000246849 -0.000294060 0.000112910 0.000494533 -0.000216961 -0.000267723 0.000431692 -0.000122445 0.000592963 0.000262148 -0.001722197 0.000862697 0.001761297 0.001800062 -0.001212306 -0.002277441 -0.000069215 -0.000278144 -0.000445766 -0.000428539 0.000121690 0.000019075 -0.000266202 0.000401878 -0.000027634 -0.000325668 -0.000146515 -0.000461946 -0.000412708 -0.000143691 0.000168445 0.000713355 -0.000822973 0.000795844 0.000218332 -0.000105804 -0.000105833 0.000156422 -0.000490697 -0.000358650 0.000537005 -0.000001907 -0.000389866 -0.001027774 -0.000099235 0.000050144 -0.000178240 0.000223911 -0.000375640 -0.000193813 -0.000663715 0.000116260 -0.000213635 -0.000103733 0.000365235 0.002277441 0.000582327 6 -390.954387099 PT1425.100S 2025-04-24T20:24:25.000 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 C H C H H C C H H C H H C C H C H H H C H H H C H H H -0.228748 0.195875 -0.311993 0.227717 0.182856 0.231978 -0.261936 0.174837 0.188962 -0.314931 0.157125 0.193337 0.115766 -0.169785 0.167894 -0.443925 0.180541 0.167082 0.164579 -0.463941 0.239285 0.216207 0.205659 -0.459968 0.220343 0.202891 0.222295 1.00000 -10.40785 -10.40620 -10.39373 -10.39246 -10.36252 -1.07044 -1.00426 -0.94788 -0.92867 -0.91527 -0.85926 -0.80088 -0.79701 -0.73021 -0.68472 -0.67412 -0.64836 -0.62818 -0.62046 -0.60550 -0.59953 -0.58820 -0.58557 -0.56772 -0.56106 -0.54955 -0.54555 -0.53490 -0.51681 -0.49716 -0.49153 -0.47366 -0.39550 -0.26622 -0.12261 -0.06806 -0.04416 -0.02679 -0.01413 -0.01145 0.00248 0.00710 0.01026 0.02250 0.02333 0.02739 0.04869 0.05284 0.05716 0.06026 0.06473 0.07672 0.07782 0.09310 0.09975 0.11739 0.13968 0.14208 0.16120 0.17605 0.23358 0.29613 0.32878 0.35218 0.35977 0.37489 0.38074 0.38911 0.42531 0.42940 0.44392 0.44778 0.46511 0.48553 0.49680 0.50680 0.52809 0.54745 0.56707 0.57468 0.58758 0.60480 0.61029 0.61737 0.64363 0.65327 0.67324 0.68212 0.69525 0.70342 0.71248 0.71611 0.72503 0.74153 0.74930 0.76014 0.76226 0.77348 0.78409 0.79114 0.79748 0.80632 0.81713 0.82427 0.84594 0.84939 0.88391 0.95155 0.97734 1.00301 1.02531 1.05196 1.09367 1.11025 1.13182 1.17409 1.18694 1.22509 1.28833 1.32854 1.34856 1.37885 1.44320 1.46983 1.48708 1.53307 1.55149 1.56824 1.59946 1.62753 1.64282 1.65567 1.66530 1.67616 1.69759 1.71151 1.72402 1.73811 1.75600 1.76104 1.77783 1.82604 1.83955 1.86520 1.87834 1.88904 1.91942 1.92647 1.93649 1.94446 1.95976 1.96644 1.96865 1.98420 1.99655 2.00648 2.01709 2.02515 2.05073 2.08564 2.08773 2.10659 2.11845 2.15360 2.17305 2.19369 2.20172 2.23562 2.24771 2.26379 2.28256 2.31016 2.31912 2.32870 2.35506 2.37884 2.38752 2.41240 2.44272 2.44940 2.47508 2.50296 2.52544 2.55365 2.56867 2.59643 2.60975 2.63190 2.64144 2.65543 2.66948 2.68858 2.69489 2.70525 2.72383 2.73470 2.76193 2.78387 2.79270 2.84023 2.88036 2.89163 3.02366 3.03600 3.08467 3.09941 3.15536 3.16974 3.22575 3.25312 3.27342 3.28166 3.29605 3.30114 3.32734 3.34212 3.36833 3.38122 3.39117 3.42788 4.05465 4.12256 4.25274 4.28398 4.37234 4.41535 4.48002 4.52146 4.55977 4.66699 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 C H C H H C C H H C H H C C H C H H H C H H H C H H H -0.229712 0.195788 -0.310919 0.227922 0.182865 0.232519 -0.261483 0.175228 0.188686 -0.314560 0.157618 0.193727 0.114976 -0.170889 0.168510 -0.443880 0.181032 0.167393 0.164833 -0.464270 0.239029 0.215996 0.205156 -0.459838 0.219159 0.202776 0.222336 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1041 -2.2107 0.1152 3.0541 -43.2509 -46.4142 -53.0032 -7.7128 1.4207 -2.1221 4.3052 1.1419 -5.4471 -7.7128 1.4207 -2.1221 32.1576 -32.5855 38.5563 18.8544 -9.0074 10.7433 8.7916 -7.4951 21.4950 -1.7783 -885.1648 -588.4798 -406.4171 160.2797 -75.9842 176.7285 56.1824 -86.1589 58.9792 -231.1860 -217.4465 -183.1822 3.4472 -30.2861 68.8580 0 -390.9543871 7.963E-9 7.938E-6 3.2007898,0.8489738,-4.0497636,-5.7342717,1.0562219,-1.5777 C01 [X(C10H17)] 1.1065126 -1.0283623 0.5064409 -0.000010077 0.000022119 -0.000012146 0.000006535 -0.000000798 0.000000574 0.000008241 0.000001024 0.000009991 -0.000000463 -0.000001042 -0.000006535 0.000000385 -0.000008690 -0.000002505 0.000018308 -0.000006963 -0.000000647 0.000001368 -0.000002052 0.000005811 0.000002848 -0.000001428 0.000001715 0.000002647 0.000002921 -0.000001470 0.000000674 -0.000007366 0.000001910 -0.000002035 0.000001910 0.000005551 -0.000001122 0.000006544 -0.000003659 0.000000460 -0.000001933 -0.000000748 -0.000008037 0.000001260 -0.000007263 0.000000836 -0.000000278 -0.000003857 -0.000004107 0.000000833 0.000006149 -0.000000130 0.000001707 -0.000000387 -0.000002867 -0.000003148 -0.000002324 -0.000001204 -0.000002816 0.000002580 -0.000003280 0.000012003 -0.000029107 -0.000003909 -0.000007132 0.000009903 -0.000001258 -0.000005953 0.000004192 0.000002608 0.000000007 0.000002445 -0.000005130 0.000004119 0.000040951 0.000001818 -0.000001862 -0.000010554 0.000000369 -0.000004528 -0.000002309 -0.000003476 0.000001542 -0.000008260 120.107 AuxInfo=1/0/N:20,24,16,14,10,3,7,6,13,1/E:(1,2)/CRV:4.3,8.3,9.3/rA:27nCHCHHC3CHHCHHC3C3HCHHHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s20;s6;s24;s24;s24;/rC:1.1539,.3003,.0212;2.2108,.5749,.0495;.7179,.3226,-1.5117;1.2836,1.1699,-1.9178;1.0873,-.5528,-2.0604;1.0336,-1.1218,.3101;.3388,1.3483,.7968;.5675,1.2691,1.863;.741,2.3125,.4739;-1.1719,1.3443,.5707;-1.6839,.6764,1.2769;-1.561,2.3382,.8199;-1.6103,.9842,-.8177;-.7453,.4884,-1.7215;-1.115,.1894,-2.6986;-3.0613,1.1762,-1.1292;-3.3213,2.2387,-1.0799;-3.3185,.8098,-2.1234;-3.6952,.6666,-.3963;2.2279,-1.9759,.2441;2.5282,-2.1376,1.2943;2.0131,-2.9694,-.1556;3.0732,-1.5113,-.2635;-.2621,-1.7226,.5962;-.9532,-1.4043,-.2111;-.2418,-2.8061,.6921;-.6984,-1.265,1.4939; Gaussian 16 GINC-EXP-4-27 APOTLURI1 Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) 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 0 120.107 AuxInfo=1/0/N:20,24,16,14,10,3,7,6,13,1/E:(1,2)/CRV:4.3,8.3,9.3/rA:27nCHCHHC3CHHCHHC3C3HCHHHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s20;s6;s24;s24;s24;/rC:1.1539,.3003,.0212;2.2108,.5749,.0495;.7179,.3226,-1.5117;1.2836,1.1699,-1.9178;1.0873,-.5528,-2.0604;1.0336,-1.1218,.3101;.3388,1.3483,.7968;.5675,1.2691,1.863;.741,2.3125,.4739;-1.1719,1.3443,.5707;-1.6839,.6764,1.2769;-1.561,2.3382,.8199;-1.6103,.9842,-.8177;-.7453,.4884,-1.7215;-1.115,.1894,-2.6986;-3.0613,1.1762,-1.1292;-3.3213,2.2387,-1.0799;-3.3185,.8098,-2.1234;-3.6952,.6666,-.3963;2.2279,-1.9759,.2441;2.5282,-2.1376,1.2943;2.0131,-2.9694,-.1556;3.0732,-1.5113,-.2635;-.2621,-1.7226,.5962;-.9532,-1.4043,-.2111;-.2418,-2.8061,.6921;-.6984,-1.265,1.4939; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 1 3 3 3 6 6 7 7 7 10 10 10 13 13 14 16 16 16 20 20 20 24 24 24 2 3 6 7 4 5 14 20 24 8 9 10 11 12 13 14 16 15 17 18 19 21 22 23 25 26 27 1.0924 1.5939 1.4561 1.5376 1.0967 1.0972 1.4875 1.4698 1.4566 1.0933 1.0935 1.5275 1.0986 1.096 1.4998 1.3457 1.4965 1.0866 1.0949 1.0904 1.0948 1.1042 1.0923 1.0899 1.1093 1.0879 1.098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 6 1 1 1 4 4 5 1 1 20 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 13 13 13 13 17 17 18 6 6 6 21 21 22 6 6 6 25 25 26 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 3 6 7 6 7 7 4 5 14 5 14 14 20 24 24 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 106.6204 108.6794 109.1807 100.4811 109.303 121.4511 103.0545 112.19 113.9727 104.9271 111.6549 110.4618 119.44 121.018 119.4668 109.3681 104.8956 116.6046 105.9545 110.5512 108.8061 111.5496 108.3618 115.2613 103.8687 108.2328 108.9329 121.4884 116.4458 122.0509 125.3533 115.5166 119.1241 110.202 112.0523 111.2423 108.125 106.5052 108.5067 105.269 112.6571 113.7901 105.5652 107.1262 111.7041 107.0289 114.3026 110.0032 111.1935 103.1727 110.5133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 6 6 6 7 7 7 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 1 1 4 4 5 5 1 1 1 24 24 24 1 1 1 20 20 20 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 16 16 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 20 20 20 20 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 24 20 24 20 24 8 9 10 8 9 10 8 9 10 13 15 13 15 13 15 21 22 23 21 22 23 25 26 27 25 26 27 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 3 15 17 18 19 17 18 19 -36.7179 75.6251 -157.8939 -149.9921 -37.6491 88.832 81.1768 -166.4802 -39.9992 -15.134 168.0376 96.5571 -80.2713 -142.9643 40.2073 -69.0653 44.2007 164.6188 174.6571 -72.0768 48.3413 58.5427 171.8087 -67.7732 20.0491 -160.852 -96.2155 82.8834 147.4278 -33.4733 102.3608 -143.0967 -14.6362 -80.7612 33.7813 162.2418 50.2418 173.8264 -61.1741 -126.5857 -3.0011 121.9984 89.4789 -156.7794 -34.4602 -36.246 77.4957 -160.1851 -152.2086 -38.4669 83.8523 10.5423 -170.8302 -115.1236 63.5039 132.5551 -48.8174 -4.2638 176.6672 177.1861 -1.883 64.7066 -174.8486 -53.1869 -116.6742 3.7706 125.4322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00173 0.00196 0.00373 0.00449 0.00853 0.01347 0.01545 0.01683 0.01955 0.02750 0.03109 0.03440 0.03704 0.04069 0.04362 0.04409 0.04513 0.04707 0.04791 0.05283 0.05530 0.05556 0.05786 0.05841 0.06896 0.07307 0.08065 0.08170 0.09337 0.10594 0.11034 0.11806 0.12108 0.12252 0.12391 0.12617 0.13034 0.14330 0.14445 0.15030 0.15222 0.16703 0.18512 0.19096 0.20332 0.21021 0.22060 0.26275 0.26546 0.27774 0.30048 0.30595 0.32074 0.32634 0.33075 0.33360 0.33446 0.33745 0.34200 0.34254 0.34294 0.34406 0.34508 0.34679 0.34830 0.34973 0.35522 0.35581 0.35718 0.36158 0.36434 0.38256 0.41093 0.57208 Angle between quadratic step and forces= 69.10 degrees. 1 2 0.00084589 0.00000068 0.00000060 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.06427 3.01199 2.75158 2.90566 2.07250 2.07339 2.81096 2.77746 2.75262 2.06603 2.06643 2.88663 2.07613 2.07119 2.83415 2.54301 2.82789 2.05343 2.06910 2.06047 2.06886 2.08672 2.06413 2.05965 2.09633 2.05587 2.07490 1.86088 1.89681 1.90556 1.75373 1.90770 2.11972 1.79864 1.95808 1.98920 1.83132 1.94875 1.92792 2.08462 2.11216 2.08509 1.90883 1.83077 2.03513 1.84926 1.92948 1.89902 1.94691 1.89127 2.01169 1.81285 1.88902 1.90124 2.12037 2.03236 2.13019 2.18783 2.01615 2.07911 1.92339 1.95568 1.94154 1.88714 1.85887 1.89380 1.83729 1.96624 1.98601 1.84246 1.86971 1.94961 1.86801 1.99496 1.91992 1.94069 1.80070 1.92882 -0.64085 1.31991 -2.75577 -2.61786 -0.65710 1.55041 1.41680 -2.90563 -0.69812 -0.26414 2.93281 1.68524 -1.40100 -2.49520 0.70175 -1.20542 0.77145 2.87314 3.04834 -1.25798 0.84371 1.02176 2.99863 -1.18287 0.34992 -2.80740 -1.67928 1.44659 2.57310 -0.58422 1.78653 -2.49751 -0.25545 -1.40955 0.58960 2.83165 0.87688 3.03384 -1.06769 -2.20934 -0.05238 2.12927 1.56170 -2.73632 -0.60144 -0.63261 1.35256 -2.79576 -2.65654 -0.67137 1.46350 0.18400 -2.98155 -2.00929 1.10835 2.31352 -0.85202 -0.07442 3.08342 3.09248 -0.03286 1.12934 -3.05168 -0.92829 -2.03635 0.06581 2.18921 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00008 0.00000 0.00002 0.00003 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00003 0.00009 0.00002 -0.00009 -0.00005 -0.00002 0.00010 -0.00006 0.00009 -0.00006 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00015 -0.00005 -0.00012 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00010 -0.00002 0.00004 -0.00012 0.00005 -0.00005 0.00001 -0.00005 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00006 -0.00022 0.00017 -0.00033 0.00030 0.00001 -0.00041 0.00001 0.00036 -0.00020 0.00000 0.00023 -0.00024 -0.00022 -0.00027 -0.00017 -0.00015 -0.00020 -0.00010 -0.00008 -0.00013 -0.00090 -0.00055 -0.00099 -0.00064 -0.00096 -0.00061 -0.00024 -0.00026 -0.00022 -0.00029 -0.00031 -0.00027 -0.00024 -0.00026 -0.00021 0.00012 0.00015 0.00008 0.00011 0.00007 0.00010 0.00251 0.00204 0.00202 0.00217 0.00170 0.00168 0.00142 0.00086 0.00146 0.00176 0.00120 0.00180 0.00075 0.00071 0.00060 0.00077 0.00074 0.00063 0.00080 0.00076 0.00065 -0.00057 -0.00049 -0.00069 -0.00061 -0.00062 -0.00054 0.00022 0.00019 0.00014 0.00010 -0.00015 -0.00015 -0.00018 -0.00007 -0.00006 -0.00010 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00008 0.00000 0.00002 0.00003 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00007 -0.00003 0.00009 0.00002 -0.00009 -0.00005 -0.00002 0.00010 -0.00006 0.00009 -0.00006 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00015 -0.00005 -0.00012 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00010 -0.00002 0.00004 -0.00012 0.00005 -0.00005 0.00001 -0.00005 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00006 -0.00022 0.00017 -0.00033 0.00030 0.00001 -0.00041 0.00001 0.00036 -0.00020 0.00000 0.00023 -0.00024 -0.00022 -0.00027 -0.00017 -0.00015 -0.00020 -0.00010 -0.00008 -0.00013 -0.00090 -0.00055 -0.00099 -0.00064 -0.00096 -0.00061 -0.00024 -0.00026 -0.00022 -0.00029 -0.00031 -0.00027 -0.00024 -0.00026 -0.00021 0.00012 0.00015 0.00008 0.00011 0.00007 0.00010 0.00251 0.00204 0.00202 0.00217 0.00170 0.00168 0.00142 0.00086 0.00146 0.00176 0.00120 0.00180 0.00075 0.00071 0.00060 0.00077 0.00074 0.00063 0.00080 0.00076 0.00065 -0.00057 -0.00049 -0.00069 -0.00061 -0.00062 -0.00054 0.00022 0.00019 0.00014 0.00010 -0.00015 -0.00015 -0.00018 -0.00007 -0.00006 -0.00010 2.06429 3.01202 2.75161 2.90562 2.07250 2.07340 2.81099 2.77744 2.75264 2.06604 2.06644 2.88670 2.07613 2.07121 2.83418 2.54301 2.82792 2.05343 2.06910 2.06048 2.06887 2.08674 2.06420 2.05962 2.09642 2.05589 2.07481 1.86083 1.89679 1.90566 1.75366 1.90779 2.11966 1.79868 1.95807 1.98918 1.83133 1.94876 1.92791 2.08477 2.11212 2.08496 1.90882 1.83080 2.03514 1.84923 1.92947 1.89904 1.94692 1.89125 2.01179 1.81283 1.88906 1.90111 2.12042 2.03231 2.13020 2.18778 2.01615 2.07916 1.92340 1.95567 1.94153 1.88714 1.85889 1.89378 1.83735 1.96602 1.98619 1.84213 1.87000 1.94962 1.86759 1.99497 1.92027 1.94050 1.80070 1.92905 -0.64109 1.31969 -2.75603 -2.61803 -0.65725 1.55021 1.41670 -2.90571 -0.69825 -0.26504 2.93226 1.68425 -1.40164 -2.49616 0.70114 -1.20566 0.77119 2.87292 3.04805 -1.25829 0.84345 1.02153 2.99837 -1.18308 0.35004 -2.80725 -1.67920 1.44670 2.57317 -0.58412 1.78904 -2.49547 -0.25343 -1.40738 0.59130 2.83333 0.87830 3.03471 -1.06623 -2.20758 -0.05117 2.13108 1.56245 -2.73560 -0.60084 -0.63184 1.35330 -2.79512 -2.65575 -0.67061 1.46415 0.18343 -2.98203 -2.00997 1.10775 2.31290 -0.85256 -0.07420 3.08361 3.09262 -0.03276 1.12919 -3.05183 -0.92847 -2.03642 0.06575 2.18911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.005002 0.000846 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.004796e-08 6-31G(d,p) (6D, 7F) 27 27 27 1.00e+00 60 F 0.000000 1.092366 0.000000 1.593877 2.174792 0.000000 2.129065 2.254810 1.096720 0.000000 2.250607 2.642999 1.097192 1.739697 0.000000 1.456075 2.081405 2.346265 3.205922 2.438418 0.000000 1.537608 2.158977 2.554396 2.879865 3.512526 2.611656 0.000000 2.162067 2.543873 3.508121 3.849294 4.356852 2.888730 1.093296 0.000000 2.103434 2.315143 2.811215 2.705618 3.840907 3.450595 1.093510 1.745938 0.000000 2.607929 3.508073 2.991919 3.500343 3.952899 3.318695 1.527536 2.168222 2.146177 0.000000 3.125913 4.084819 3.697321 4.388131 4.508637 3.398956 2.184770 2.400728 3.033464 1.098641 0.000000 3.487319 4.234285 3.833040 4.117206 4.864880 4.354644 2.142302 2.600227 2.327968 1.096028 1.727875 0.000000 2.968560 3.939610 2.517940 3.101502 3.344223 3.563351 2.556948 3.465500 2.993528 1.499768 2.118344 2.125387 0.000000 2.584506 3.447150 1.487496 2.149288 2.134844 3.144045 2.873431 3.896343 3.218148 2.483663 3.147489 3.247406 1.345702 0.000000 3.543672 4.331458 2.187685 2.706282 2.410026 3.922784 3.959082 4.980405 4.244666 3.467741 4.045435 4.146820 2.101205 1.086628 0.000000 4.456331 5.435668 3.893273 4.415888 4.589943 4.911308 3.911509 4.704253 4.280074 2.547101 2.817174 2.720364 1.496457 2.487493 2.687951 0.000000 4.999725 5.886266 4.491420 4.800940 5.309347 5.673629 4.208459 4.972260 4.349975 2.853811 3.267491 2.591934 2.137728 3.179691 3.418678 1.094920 0.000000 4.986158 5.945625 4.111498 4.620738 4.612152 5.347372 4.711012 5.585997 5.048190 3.485941 3.775184 3.753427 2.157191 2.624134 2.360378 1.090351 1.769324 0.000000 4.880793 5.923513 4.564840 5.230314 5.208457 5.104790 4.261587 4.861858 4.811046 2.785898 2.616297 2.971252 2.150610 3.238729 3.490804 1.094796 1.754578 1.773485 0.000000 2.526684 2.558216 3.262823 3.932127 2.938835 1.469768 3.863207 3.988441 4.544663 4.763309 4.837717 5.770466 4.962009 4.333212 4.952070 6.308539 7.092899 6.642910 6.517352 0.000000 3.074556 3.001316 4.147742 4.775642 3.980200 2.057768 4.146388 3.971569 4.865247 5.132085 5.065639 6.081040 5.597655 5.167943 5.884862 6.935261 7.681516 7.385984 7.032246 1.104247 0.000000 3.385345 3.555736 3.788661 4.557587 3.213289 2.142469 4.727904 4.912192 5.469315 5.411099 5.386255 6.472728 5.403574 4.692299 5.121504 6.624474 7.512265 6.825015 6.772206 1.092290 1.749220 0.000000 2.654535 2.278980 3.235508 3.623307 2.844499 2.154192 4.096146 4.304773 4.539203 5.183737 5.457892 6.121075 5.335705 4.550364 5.134470 6.753089 7.457751 7.049871 7.111361 1.089922 1.765255 1.805980 0.000000 2.535310 3.419447 3.096230 4.132316 3.201049 1.456625 3.135554 3.353082 4.159731 3.199123 2.870549 4.269328 3.338218 3.239453 3.903735 4.383591 5.278250 4.811584 4.298780 2.527503 2.906099 2.701148 3.450756 0.000000 2.720174 3.741095 2.732456 3.813452 2.882413 2.073355 3.203403 3.709609 4.141769 2.865998 2.660348 3.929217 2.550480 2.430437 2.958707 3.456359 4.431067 3.762229 3.441181 3.263903 3.863152 3.354270 4.028079 1.109329 0.000000 3.471000 4.226036 3.945474 4.994716 3.797379 2.147022 4.196072 4.316607 5.216682 4.255082 3.814356 5.312269 4.303352 4.114982 4.607888 5.208224 6.170341 5.519803 5.016978 2.643780 2.912497 2.414510 3.684944 1.087920 1.812950 0.000000 2.837195 3.732908 3.682371 4.636425 4.040855 2.102742 2.896678 2.856579 3.988800 2.808022 2.187993 3.765792 3.351706 3.662716 4.457131 4.292286 5.077409 4.924948 4.035461 3.260423 3.348422 3.602479 4.168144 1.097988 1.729548 1.796198 0.000000 2.3305517 0.8871291 0.8748356 1 -390.954387099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=401492336. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 1.23D+02 6.94D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 1.03D+01 8.03D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 6.74D-02 3.63D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.50D-04 1.55D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 2.03D-07 5.03D-05. 50 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.72D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 1.52D-13 3.51D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 1.03D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 459 with 84 vectors. Isotropic polarizability for W= 0.000000 109.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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24 25 26 27 C H C H H C C H H C H H C C H C H H H C H H H C H H H -0.229712 0.195789 -0.310919 0.227922 0.182865 0.232519 -0.261483 0.175228 0.188686 -0.314561 0.157619 0.193727 0.114975 -0.170889 0.168510 -0.443880 0.181032 0.167393 0.164833 -0.464269 0.239029 0.215996 0.205156 -0.459837 0.219160 0.202776 0.222336 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 6 7 10 13 14 16 20 24 C C C C C C C C C C -0.033924 0.099867 0.232519 0.102431 0.036785 0.114975 -0.002379 0.069380 0.195911 0.184434 1.00000 123.527 -25.985 108.751 6.290 -8.419 96.872 170.361 -33.086 155.547 3.216 -14.345 151.363 -7.2147 0.0005 0.0009 0.0009 3.4796 10.3617 81.2657 96.3739 146.7368 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 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