Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-4.1542,1.6285,.4108;1.6751,-4.2702,-1.6148;1.7303,2.8345,1.0346;1.6664,-1.5629,-1.7471;-4.465,-.1693,.9324;-3.4762,-1.1724,.323;-2.3328,2.0587,.5563;-5.1738,2.7772,1.5029;-4.6821,1.8124,-1.3905;-2.2396,-1.3879,1.1998;-1.4806,2.0413,-.5437;-1.7494,2.3474,1.7965;-1.1753,-2.1735,.4893;-.1151,2.2857,-.4353;-.3998,2.5966,1.9308;.436,2.5698,.8108;-.2086,-1.51,-.2603;-1.1561,-3.5638,.5096;.7479,-2.2113,-.9731;-.2011,-4.2794,-.1979;.7471,-3.598,-.9326;2.6479,2.8063,-.0426;3.9964,3.2254,.4924;2.8061,-1.0899,-1.1743;3.73,-.5144,-2.0415;3.0683,-1.1433,.1889;4.9147,-.0018,-1.5423;4.2612,-.6222,.6725;5.1905,-.0526,-.1822;-4.4671,-.2606,2.0234;-5.4865,-.4129,.6221;-3.1509,-.8446,-.6703;-3.9595,-2.1402,.1609;-5.0543,3.8199,1.2062;-6.2368,2.5374,1.4432;-4.888,2.7033,2.5536;-4.4655,2.8106,-1.7735;-4.1824,1.0949,-2.0439;-5.7551,1.6462,-1.4985;-1.833,-.422,1.5056;-2.5396,-1.902,2.1173;-1.8745,1.8252,-1.5302;-2.3639,2.3768,2.6899;.4973,2.2477,-1.3262;.0296,2.8191,2.8992;-.1973,-.4263,-.2937;-1.8974,-4.1033,1.086;-.1864,-5.3611,-.1795;2.3272,3.4927,-.8357;2.7031,1.8006,-.4741;3.9657,4.2383,.8935;4.3329,2.5496,1.2773;4.7345,3.1977,-.3084;3.5163,-.4838,-3.1019;2.3594,-1.5831,.8771;5.6307,.436,-2.2256;4.4583,-.6676,1.7356;6.1173,.3483,.2049; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2946.0334430538 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.287e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.412 sec Total time needed 0.807 sec 14 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-4.1542,1.6285,.4108;1.6751,-4.2702,-1.6148;1.7303,2.8345,1.0346;1.6664,-1.5629,-1.7471;-4.465,-.1693,.9324;-3.4762,-1.1724,.323;-2.3328,2.0587,.5563;-5.1738,2.7772,1.5029;-4.6821,1.8124,-1.3905;-2.2396,-1.3879,1.1998;-1.4806,2.0413,-.5437;-1.7494,2.3474,1.7965;-1.1753,-2.1735,.4893;-.1151,2.2857,-.4353;-.3998,2.5966,1.9308;.436,2.5698,.8108;-.2086,-1.51,-.2603;-1.1561,-3.5638,.5096;.7479,-2.2113,-.9731;-.2011,-4.2794,-.1979;.7471,-3.598,-.9326;2.6479,2.8063,-.0426;3.9964,3.2254,.4924;2.8061,-1.0899,-1.1743;3.73,-.5144,-2.0415;3.0683,-1.1433,.1889;4.9147,-.0018,-1.5423;4.2612,-.6222,.6725;5.1905,-.0526,-.1822;-4.4671,-.2606,2.0234;-5.4865,-.4129,.6221;-3.1509,-.8446,-.6703;-3.9595,-2.1402,.1609;-5.0543,3.8199,1.2062;-6.2368,2.5374,1.4432;-4.888,2.7033,2.5536;-4.4655,2.8106,-1.7735;-4.1824,1.0949,-2.0439;-5.7551,1.6462,-1.4984;-1.833,-.422,1.5056;-2.5396,-1.902,2.1173;-1.8745,1.8252,-1.5302;-2.3639,2.3768,2.6899;.4973,2.2477,-1.3262;.0296,2.8191,2.8992;-.1973,-.4263,-.2937;-1.8974,-4.1033,1.086;-.1864,-5.3611,-.1795;2.3272,3.4927,-.8357;2.7031,1.8006,-.4741;3.9657,4.2383,.8935;4.3329,2.5496,1.2773;4.7345,3.1977,-.3084;3.5163,-.4838,-3.1019;2.3594,-1.5831,.8771;5.6307,.436,-2.2256;4.4583,-.6676,1.7356;6.1173,.3483,.2049; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 379.3502031999997 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131.2494 131.3149 131.6073 131.7484 131.7735 131.8079 131.9407 132.1174 132.1849 132.7077 132.8571 133.0765 133.1450 133.3862 133.6271 133.7923 134.0789 134.3895 134.7548 134.9188 135.1094 135.1496 135.3361 135.5335 135.6215 135.8725 136.2309 136.3392 136.5934 136.6605 136.9988 137.3563 137.8927 138.0979 138.1741 138.3509 138.4993 138.5165 138.7251 138.8309 138.9676 139.3171 139.4337 139.5851 139.9927 140.0576 140.4816 140.5621 141.0528 141.1635 141.2588 141.5561 141.7875 141.8502 141.9906 142.7392 142.9509 143.2046 143.3450 143.5010 143.6488 143.7499 143.8337 144.0273 144.3378 144.6307 144.7998 144.8048 145.0264 145.0465 145.3187 145.8991 146.3698 146.8589 147.0875 147.3437 147.4303 147.5719 147.6258 148.0681 148.3014 148.3712 148.5285 148.6268 148.7874 148.9418 149.1061 149.2959 149.6741 149.7776 149.9034 150.0368 150.2172 150.3135 150.3941 150.4409 150.7479 150.7572 150.9608 151.4240 151.9696 152.2094 152.3014 152.4330 152.9772 153.1903 153.8370 154.0112 154.5344 154.8510 155.1486 155.1923 155.6157 155.8953 156.1927 156.2991 156.5711 156.7422 156.8421 156.9096 156.9446 157.1282 157.3023 157.6367 157.8854 158.0639 158.1743 158.4938 158.9673 159.1017 159.3964 159.7828 160.3950 160.7618 161.5289 161.8980 162.0534 163.2490 163.9553 164.8188 164.9513 165.6709 166.0395 169.5346 169.7413 170.5310 171.7538 172.5264 174.4814 176.1422 178.7087 180.1225 181.4443 182.1598 185.6300 186.9129 187.3866 188.0505 188.6135 189.3921 189.6983 190.4597 190.5827 191.3828 192.6106 193.1284 193.2291 195.8607 197.0690 199.9682 201.4039 203.8113 206.5380 207.3485 208.3240 213.0241 230.1824 236.2513 241.5608 248.2799 249.3760 337.7486 619.5049 622.9229 625.9378 630.0762 630.6690 632.3779 633.1345 633.3126 634.4799 635.1024 635.1644 635.9208 636.5192 637.1923 637.3358 637.9552 639.7347 641.0114 643.1107 643.5226 645.1287 647.3652 654.3692 656.2657 658.5844 1214.9891 1216.2261 1563.8670 -0.0000000 0 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 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.439159 -0.194025 -0.281472 -0.295637 -0.260594 -0.117951 -0.131674 -0.414302 -0.399095 -0.104222 -0.149097 -0.083607 -0.021003 -0.209127 -0.228780 0.322599 -0.087310 -0.113423 0.065529 -0.188943 0.261503 0.075816 -0.276929 0.259896 -0.185615 -0.123674 -0.114685 -0.158159 -0.153619 0.074216 0.085535 0.074462 0.087508 0.100570 0.092625 0.085703 0.106016 0.087583 0.097485 0.091145 0.085276 0.119008 0.102324 0.115878 0.113948 0.086113 0.114161 0.121153 0.094277 0.043250 0.098883 0.084395 0.081225 0.121742 0.126095 0.124054 0.125845 0.127967 0 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 Si F O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 13.5608 9.1940 8.2815 8.2956 6.2606 6.1180 6.1317 6.4143 6.3991 6.1042 6.1491 6.0836 6.0210 6.2091 6.2288 5.6774 6.0873 6.1134 5.9345 6.1889 5.7385 5.9242 6.2769 5.7401 6.1856 6.1237 6.1147 6.1582 6.1536 0.9258 0.9145 0.9255 0.9125 0.8994 0.9074 0.9143 0.8940 0.9124 0.9025 0.9089 0.9147 0.8810 0.8977 0.8841 0.8861 0.9139 0.8858 0.8788 0.9057 0.9568 0.9011 0.9156 0.9188 0.8783 0.8739 0.8759 0.8742 0.8720 14.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4392 -0.1940 -0.2815 -0.2956 -0.2606 -0.1180 -0.1317 -0.4143 -0.3991 -0.1042 -0.1491 -0.0836 -0.0210 -0.2091 -0.2288 0.3226 -0.0873 -0.1134 0.0655 -0.1889 0.2615 0.0758 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0.9946 0.9952 1.0101 1.0063 1.0074 1.0161 1.0123 1.0003 1.0019 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9468 1.0092 0.9712 0.9728 1.0904 1.1346 0.8881 0.9342 1.0021 0.9031 0.9815 0.9773 0.9129 1.0192 0.9926 1.3475 1.3021 0.9750 0.9758 0.9769 0.9758 0.9740 0.9736 0.8740 1.0114 0.9941 1.4029 0.9798 1.5130 0.9885 1.3646 1.3834 1.2894 0.9824 1.3679 0.9831 1.3949 0.9657 1.4176 0.9704 1.3954 1.4309 0.9793 0.9614 0.9912 0.9701 0.9909 0.9945 0.9964 1.3706 1.3336 1.4584 0.9827 1.4101 0.9715 1.3810 0.9882 1.4209 0.9843 0.9953 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.033757995 -1510.083743769714 -17.75745 17.56048 -0.19697 22.68909 -22.38041 0.30868 8.26513 -7.93534 0.32979 0.49279 1.25258