Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0163,.6432,-1.0595;.8914,1.566,-2.0658;.0365,-.3551,-1.184;2.282,.0473,-1.0449;.8487,1.3677,.2535;.2646,2.2123,.1909;.5656,.8157,1.0795;2.4193,-3.0214,-.8186;-1.247,-2.0593,-.604;.0221,.0568,2.235;-.943,.0334,2.1019;-.7245,3.321,.016;-1.5242,2.8157,-.2805;.3083,-.8753,2.1901;-.4486,3.8513,-.7361;2.5613,-2.4936,-.03;2.5868,-1.5746,-.3458;-1.6774,-2.4465,.165;-.9371,-2.6853,.7525;-2.6205,1.6306,-.7645;-2.7035,.9964,-.0271;-2.1802,1.1397,-1.4636;.6203,-2.6215,1.7363;1.3751,-2.6151,1.0902;.8567,-3.2346,2.435;-2.6107,-.2567,1.294;-2.3697,-1.1233,.8703;-3.4122,-.4028,1.8002; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.7521370499 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.017e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.037 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0163,.6432,-1.0595;.8914,1.566,-2.0658;.0365,-.3551,-1.184;2.282,.0473,-1.0449;.8487,1.3677,.2535;.2646,2.2123,.1909;.5656,.8157,1.0795;2.4193,-3.0214,-.8186;-1.247,-2.0593,-.604;.0221,.0568,2.235;-.943,.0334,2.1019;-.7245,3.321,.016;-1.5242,2.8157,-.2805;.3083,-.8753,2.1901;-.4486,3.8513,-.7361;2.5613,-2.4936,-.03;2.5868,-1.5746,-.3458;-1.6774,-2.4465,.165;-.9371,-2.6853,.7525;-2.6205,1.6306,-.7645;-2.7035,.9964,-.0271;-2.1802,1.1397,-1.4636;.6203,-2.6215,1.7363;1.3751,-2.6151,1.0902;.8567,-3.2346,2.435;-2.6107,-.2567,1.294;-2.3697,-1.1233,.8703;-3.4122,-.4028,1.8002; -934.27211625 952.75213705 -1887.02425330 -3193.53925498 1306.51500168 -1862.89702045 928.62490420 2.00608126 56.000070048095 56.000070048095 112.000140096191 -59.252217340806 -5.083389812268 -64.335607153074 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 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -681.6908 -681.6853 -681.3351 -531.1324 -531.0999 -530.9877 -530.9751 -530.6994 -530.6687 -530.5855 -530.4546 -192.2213 -35.6123 -34.3650 -34.2404 -31.5334 -31.2972 -31.0909 -30.8080 -30.7019 -30.5625 -30.2864 -30.2006 -17.7217 -17.4403 -17.1578 -16.9925 -16.8044 -16.6019 -16.5338 -16.4503 -16.3167 -15.9039 -15.2630 -14.9059 -14.1095 -13.5818 -13.3690 -13.0307 -12.9755 -12.7501 -12.5200 -12.4258 -12.2724 -12.1807 -11.8725 -11.6658 -11.4286 -11.2312 -10.9398 -10.7900 -10.7521 -10.5052 -10.4818 -10.3754 -10.1676 2.1457 2.9447 3.5737 3.7866 4.2250 4.8548 5.2005 6.2034 7.0187 7.1095 7.4195 7.5068 8.2287 8.3198 8.6019 8.9036 9.1669 9.4281 10.0725 10.6682 11.3671 13.0897 14.3175 15.1841 21.5235 22.0080 22.6156 22.7436 22.8726 23.1139 23.5772 23.9666 24.3138 24.4542 24.7752 24.9178 25.5139 25.5750 26.0526 26.1665 26.9499 27.2321 27.4767 27.6768 28.1842 28.9248 29.2031 29.5321 29.7588 30.1197 30.5440 30.8431 30.9614 31.4033 31.5916 31.9291 32.0516 32.2065 32.5246 32.8441 33.0215 33.1390 33.3150 33.6857 34.3750 34.5310 34.8546 35.2667 35.7893 35.8832 36.2896 36.8329 36.8708 37.2643 37.6792 37.8593 38.3747 39.9339 40.4807 40.9665 42.1149 45.3301 45.6407 45.8562 46.7422 47.2917 47.4067 47.5860 47.6803 47.7353 47.7589 47.9397 48.0014 48.0356 48.0530 48.1311 48.1585 48.3187 48.3629 48.5248 48.6321 48.7866 48.9397 49.0550 49.6109 49.8128 50.1024 50.4829 51.1938 51.6621 52.2382 52.6921 52.9821 53.4478 53.7424 53.9402 54.4110 55.9107 56.9159 60.1139 66.5236 66.6996 67.0581 67.3615 67.7023 68.2902 68.8000 69.2134 69.4185 69.9836 70.1180 73.3009 73.6281 73.9516 74.2820 74.4299 74.9458 75.8925 76.2980 80.2845 82.4937 88.0102 88.9865 89.4885 270.4519 686.9525 689.0797 690.6340 692.6012 694.1255 694.8534 695.6285 698.4188 890.5912 891.5403 899.5357 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.725609 -0.365737 -0.410581 -0.386674 -0.807377 0.513765 0.515698 0.433758 0.440821 -0.892573 0.453514 -0.861869 0.468194 0.456565 0.439191 -0.861367 0.480926 -0.869054 0.454124 -0.866205 0.457158 0.438962 -0.886861 0.474223 0.437313 -0.881655 0.464340 0.435792 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2744 9.3657 9.4106 9.3867 8.8074 0.4862 0.4843 0.5662 0.5592 8.8926 0.5465 8.8619 0.5318 0.5434 0.5608 8.8614 0.5191 8.8691 0.5459 8.8662 0.5428 0.5610 8.8869 0.5258 0.5627 8.8817 0.5357 0.5642 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7256 -0.3657 -0.4106 -0.3867 -0.8074 0.5138 0.5157 0.4338 0.4408 -0.8926 0.4535 -0.8619 0.4682 0.4566 0.4392 -0.8614 0.4809 -0.8691 0.4541 -0.8662 0.4572 0.4390 -0.8869 0.4742 0.4373 -0.8817 0.4643 0.4358 3.6282 1.0427 0.9917 1.0327 1.8233 0.7586 0.7574 0.7930 0.8038 1.6789 0.8135 1.7049 0.8045 0.8124 0.7909 1.6892 0.7854 1.6843 0.8127 1.6814 0.8106 0.7945 1.6834 0.7992 0.7913 1.6852 0.8091 0.7925 3.6282 1.0427 0.9917 1.0327 1.8233 0.7586 0.7574 0.7930 0.8038 1.6789 0.8135 1.7049 0.8045 0.8124 0.7909 1.6892 0.7854 1.6843 0.8127 1.6814 0.8106 0.7945 1.6834 0.7992 0.7913 1.6852 0.8091 0.7925 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 1.0021 0.8984 0.8931 0.7359 0.1016 0.5197 0.5112 0.2345 0.2398 0.7937 0.7633 0.6949 0.6862 0.1157 0.6361 0.7858 0.1665 0.1228 0.6780 0.1781 0.6954 0.1862 0.1161 0.6871 0.7803 0.1225 0.6179 0.7881 0.6186 0.7893 0 1 0 2 0 3 0 4 3 16 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011845355 -934.183813796974 -11.12325 10.34987 -0.77338 -7.15643 5.55445 -1.60198 12.92089 -12.19596 0.72493 1.92093 4.88262 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0165,.6433,-1.0592;.8921,1.566,-2.0656;.0366,-.3549,-1.1841;2.2821,.0474,-1.0441;.8485,1.3679,.2537;.2642,2.2123,.191;.5655,.8159,1.0796;2.4191,-3.0211,-.819;-1.2476,-2.0593,-.6043;.0222,.0568,2.2352;-.9429,.0334,2.1017;-.7246,3.3211,.0157;-1.5241,2.8155,-.2806;.3085,-.8751,2.1897;-.4485,3.8508,-.7368;2.5613,-2.4939,-.0301;2.5869,-1.5748,-.3454;-1.6774,-2.4462,.1651;-.9367,-2.6853,.7518;-2.6206,1.6306,-.7644;-2.7034,.9963,-.0271;-2.1807,1.1396,-1.4637;.6202,-2.6215,1.7362;1.3752,-2.6151,1.0902;.8564,-3.2349,2.4347;-2.6108,-.2564,1.294;-2.3692,-1.1234,.8712;-3.4121,-.4027,1.8007; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.7440952131 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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12 19 13 22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011845321 -934.183810535864 -11.12520 10.35175 -0.77345 -7.15817 5.55472 -1.60345 12.91799 -12.19400 0.72399 1.92183 4.88490 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0166,.6433,-1.0591;.8922,1.5661,-2.0655;.0367,-.3549,-1.1839;2.2822,.0474,-1.044;.8486,1.368,.2537;.2642,2.2124,.191;.5656,.816,1.0797;2.4194,-3.0213,-.819;-1.2474,-2.0593,-.6042;.0224,.0568,2.2352;-.9427,.0335,2.1019;-.7247,3.321,.0156;-1.5243,2.8155,-.2809;.3085,-.8752,2.1898;-.4486,3.8508,-.7369;2.5613,-2.4939,-.0301;2.587,-1.5749,-.3456;-1.6775,-2.4462,.165;-.937,-2.685,.7521;-2.6207,1.6304,-.7643;-2.7035,.9963,-.0269;-2.1808,1.1394,-1.4636;.6202,-2.6215,1.736;1.375,-2.6153,1.0899;.8564,-3.2349,2.4346;-2.6105,-.2565,1.2944;-2.3695,-1.123,.8703;-3.412,-.4029,1.8006; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.7481672001 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.725593 -0.365729 -0.410585 -0.386676 -0.807379 0.513746 0.515681 0.433759 0.440806 -0.892562 0.453500 -0.861851 0.468195 0.456563 0.439192 -0.861354 0.480912 -0.869041 0.454132 -0.866193 0.457174 0.438935 -0.886857 0.474222 0.437326 -0.881657 0.464341 0.435810 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2744 9.3657 9.4106 9.3867 8.8074 0.4863 0.4843 0.5662 0.5592 8.8926 0.5465 8.8619 0.5318 0.5434 0.5608 8.8614 0.5191 8.8690 0.5459 8.8662 0.5428 0.5611 8.8869 0.5258 0.5627 8.8817 0.5357 0.5642 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7256 -0.3657 -0.4106 -0.3867 -0.8074 0.5137 0.5157 0.4338 0.4408 -0.8926 0.4535 -0.8619 0.4682 0.4566 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17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011845312 -934.183810240002 -11.12646 10.35231 -0.77415 -7.15821 5.55527 -1.60293 12.91635 -12.19318 0.72317 1.92137 4.88374 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0167,.6434,-1.059;.8923,1.5661,-2.0654;.0368,-.3548,-1.1837;2.2823,.0474,-1.0438;.8487,1.3681,.2538;.2643,2.2125,.191;.5658,.8161,1.0798;2.4193,-3.0214,-.819;-1.2474,-2.059,-.6043;.0224,.0568,2.2352;-.9428,.0335,2.1021;-.7248,3.3209,.0153;-1.5246,2.8155,-.2809;.3084,-.8753,2.1901;-.4488,3.8507,-.7371;2.5614,-2.494,-.0302;2.5871,-1.575,-.3457;-1.6776,-2.4461,.1648;-.9372,-2.6851,.752;-2.6208,1.6303,-.7645;-2.7038,.9963,-.027;-2.1808,1.1393,-1.4636;.6201,-2.6216,1.7357;1.3751,-2.6154,1.0898;.8562,-3.2348,2.4345;-2.6105,-.2564,1.2941;-2.3694,-1.1233,.8709;-3.4118,-.4025,1.8008; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.7510908815 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.047 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.725591 -0.365731 -0.410575 -0.386678 -0.807376 0.513761 0.515699 0.433757 0.440815 -0.892557 0.453493 -0.861864 0.468200 0.456555 0.439193 -0.861350 0.480910 -0.869047 0.454133 -0.866211 0.457181 0.438934 -0.886863 0.474231 0.437315 -0.881655 0.464347 0.435791 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2744 9.3657 9.4106 9.3867 8.8074 0.4862 0.4843 0.5662 0.5592 8.8926 0.5465 8.8619 0.5318 0.5434 0.5608 8.8613 0.5191 8.8690 0.5459 8.8662 0.5428 0.5611 8.8869 0.5258 0.5627 8.8817 0.5357 0.5642 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7256 -0.3657 -0.4106 -0.3867 -0.8074 0.5138 0.5157 0.4338 0.4408 -0.8926 0.4535 -0.8619 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22 15 16 15 23 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011845059 -934.183806014382 -11.12752 10.35344 -0.77408 -7.15845 5.55580 -1.60265 12.91640 -12.19148 0.72492 1.92177 4.88474 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0169,.6435,-1.0587;.8929,1.5662,-2.0652;.037,-.3546,-1.1837;2.2825,.0475,-1.0432;.8487,1.3683,.2541;.2641,2.2126,.1911;.5658,.8163,1.08;2.4192,-3.0214,-.8194;-1.248,-2.0592,-.6045;.0225,.0568,2.2354;-.9426,.0335,2.1021;-.7251,3.3209,.015;-1.5247,2.8153,-.2812;.3086,-.8752,2.1899;-.4489,3.8503,-.7377;2.5615,-2.4943,-.0303;2.5873,-1.5751,-.3454;-1.6777,-2.4459,.165;-.937,-2.685,.7517;-2.621,1.6302,-.7644;-2.7037,.9961,-.0269;-2.1813,1.1391,-1.4637;.6201,-2.6216,1.7356;1.375,-2.6155,1.0896;.856,-3.2351,2.4342;-2.6104,-.2563,1.2944;-2.3693,-1.123,.8709;-3.4117,-.4025,1.801; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.7394184056 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.084 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.0169,.6435,-1.0587;.8929,1.5662,-2.0652;.037,-.3546,-1.1837;2.2825,.0475,-1.0432;.8487,1.3683,.2541;.2641,2.2126,.1911;.5658,.8163,1.08;2.4192,-3.0214,-.8194;-1.248,-2.0592,-.6045;.0225,.0568,2.2354;-.9426,.0335,2.1021;-.7251,3.3209,.015;-1.5247,2.8153,-.2812;.3086,-.8752,2.1899;-.4489,3.8503,-.7377;2.5615,-2.4943,-.0303;2.5873,-1.5751,-.3454;-1.6777,-2.4459,.165;-.937,-2.685,.7517;-2.621,1.6302,-.7644;-2.7037,.9961,-.0269;-2.1813,1.1391,-1.4637;.6201,-2.6216,1.7356;1.375,-2.6155,1.0896;.856,-3.2351,2.4342;-2.6104,-.2563,1.2944;-2.3693,-1.123,.8709;-3.4117,-.4025,1.801; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.7394184056 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.037 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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