Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1242,-.6858,1.1838;1.1415,-.1925,2.5045;1.4602,-2.0522,1.2118;-.1581,-.5405,.6563;2.0327,.0794,.3285;2.9402,.0134,.6362;-2.2552,1.1069,1.0421;.9909,-1.7894,-1.9542;-2.6854,1.1604,.176;-1.8023,1.9,-.6445;-.8851,1.7382,2.5148;-.3054,.9824,2.6926;-2.6866,.2514,-.2119;-1.1129,2.1148,3.3664;1.4076,-.9598,-2.2462;1.7714,-.5746,-1.4289;.8498,2.6293,.3765;.3738,2.563,1.2206;1.3885,1.8137,.3346;-2.5045,-1.1182,-1.2834;-2.0673,-.7264,-2.0492;-1.8655,-1.7622,-.9554;-.5605,.5191,-2.9517;-.4756,.7372,-3.8822;.2382,-.0488,-2.7009;-1.0586,2.362,-1.248;-.238,2.5135,-.636;-.8161,1.6922,-1.9691;-.0288,-3.0689,-.9926;.0636,-4.0108,-1.1472;.3739,-2.8942,-.13; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1122.1850185485 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 2.004e-02 Time for diagonalization 0.019 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 0.030 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1242,-.6858,1.1838;1.1415,-.1925,2.5045;1.4602,-2.0522,1.2118;-.1581,-.5405,.6563;2.0327,.0794,.3285;2.9402,.0134,.6362;-2.2552,1.1069,1.0421;.9909,-1.7894,-1.9542;-2.6854,1.1604,.176;-1.8023,1.9,-.6445;-.8851,1.7382,2.5148;-.3054,.9824,2.6926;-2.6866,.2514,-.2119;-1.1129,2.1148,3.3664;1.4076,-.9598,-2.2462;1.7714,-.5746,-1.4289;.8498,2.6293,.3765;.3738,2.563,1.2206;1.3885,1.8137,.3346;-2.5045,-1.1182,-1.2834;-2.0673,-.7264,-2.0492;-1.8655,-1.7622,-.9554;-.5605,.5191,-2.9517;-.4756,.7372,-3.8822;.2382,-.0488,-2.7009;-1.0586,2.362,-1.248;-.238,2.5135,-.636;-.8161,1.6922,-1.9691;-.0288,-3.0689,-.9926;.0636,-4.0108,-1.1472;.3739,-2.8942,-.13; -1010.56413222 1122.18501855 -2132.74915077 -3637.61056643 1504.86141565 -2014.95015367 1004.38602145 2.00615113 61.000087090592 61.000087090592 122.000174181185 -64.252943929303 -5.532741981507 -69.785685910810 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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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-11.0433 -10.8481 -10.7309 -10.6263 -10.4653 -10.4077 -10.1798 -10.0670 -9.9457 2.3380 2.9957 3.3610 3.7252 4.6656 5.1869 5.6992 5.9428 6.0102 6.6774 6.9245 7.3226 7.8220 8.0936 8.4531 8.6572 9.0808 9.2924 9.6601 9.9650 10.1492 10.9836 12.6714 13.4338 14.0770 15.5624 20.5047 21.0005 22.4412 22.7255 22.9258 23.4082 23.7760 23.8579 24.2726 24.3715 24.5477 24.9454 25.0667 25.2903 25.7348 26.0408 26.4377 26.8029 26.8889 27.1862 27.2252 27.5862 27.9134 28.3907 28.5323 28.6753 29.2751 29.5768 30.0379 30.3654 30.4834 30.8963 31.0997 31.7819 32.1700 32.1830 32.5199 32.6244 33.0187 33.2889 33.8587 34.2015 34.3376 34.6824 34.7499 35.1806 35.4442 35.6209 35.9178 36.0327 36.6371 36.7502 37.1872 37.8885 37.9193 38.2612 38.9625 39.4509 40.3064 40.4607 41.2348 41.6770 45.4823 46.4028 46.5801 46.7070 46.7796 47.3647 47.5281 47.6379 47.7731 47.8569 47.8988 47.9996 48.1299 48.2010 48.2495 48.3364 48.3934 48.4094 48.5511 48.7283 48.8628 48.9158 49.0904 49.2798 49.5023 49.7390 49.8301 50.0850 50.3461 51.3733 51.6458 52.0577 52.6824 53.1502 53.3769 53.5568 53.7409 53.9067 54.0614 54.7607 56.7178 57.0924 62.5862 65.8053 66.1494 66.2633 67.5142 67.9947 68.3330 68.4702 68.9671 69.3933 69.6861 71.6826 72.4401 72.6986 72.9747 73.4267 73.7578 73.8986 74.3092 74.4299 77.1063 77.7559 79.5533 84.5188 88.4280 89.3536 89.3984 270.7372 687.4474 689.1757 690.9900 691.6349 692.5249 694.5535 695.1401 696.0762 698.2626 891.0784 891.7999 900.1353 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.709492 -0.403136 -0.399854 -0.412217 -0.753893 0.442543 0.458119 0.450918 -0.885110 0.491810 -0.866136 0.473857 0.472290 0.433916 -0.894959 0.468733 -0.883910 0.450988 0.475377 -0.859367 0.435636 0.446131 -0.896221 0.438509 0.477466 -0.896276 0.491099 0.491079 -0.861313 0.432459 0.471972 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2905 9.4031 9.3999 9.4122 8.7539 0.5575 0.5419 0.5491 8.8851 0.5082 8.8661 0.5261 0.5277 0.5661 8.8950 0.5313 8.8839 0.5490 0.5246 8.8594 0.5644 0.5539 8.8962 0.5615 0.5225 8.8963 0.5089 0.5089 8.8613 0.5675 0.5280 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7095 -0.4031 -0.3999 -0.4122 -0.7539 0.4425 0.4581 0.4509 -0.8851 0.4918 -0.8661 0.4739 0.4723 0.4339 -0.8950 0.4687 -0.8839 0.4510 0.4754 -0.8594 0.4356 0.4461 -0.8962 0.4385 0.4775 -0.8963 0.4911 0.4911 -0.8613 0.4325 0.4720 3.6497 1.0137 1.0181 0.9873 1.8852 0.7824 0.8023 0.8154 1.6926 0.7804 1.6831 0.7856 0.8032 0.7946 1.6722 0.7976 1.6931 0.8120 0.7942 1.6849 0.8159 0.8078 1.6685 0.7904 0.7982 1.6803 0.7863 0.7866 1.6857 0.7955 0.7863 3.6497 1.0137 1.0181 0.9873 1.8852 0.7824 0.8023 0.8154 1.6926 0.7804 1.6831 0.7856 0.8032 0.7946 1.6722 0.7976 1.6931 0.8120 0.7942 1.6849 0.8159 0.8078 1.6685 0.7904 0.7982 1.6803 0.7863 0.7866 1.6857 0.7955 0.7863 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 0.8858 0.8976 0.9089 0.8424 0.7746 0.1073 0.1199 0.7203 0.7013 0.1134 0.2802 0.6431 0.4988 0.6878 0.7925 0.1551 0.6861 0.2217 0.7120 0.6687 0.2480 0.7491 0.7471 0.7864 0.5724 0.2041 0.5366 0.5781 0.7936 0.6949 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014025383 -1010.462838863661 -8.20023 8.64149 0.44127 6.96369 -7.16760 -0.20390 -13.04924 12.74767 -0.30157 0.57204 1.45402 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1226,-.6869,1.1835;1.1391,-.1941,2.5045;1.4602,-2.0531,1.2114;-.159,-.5421,.6552;2.0308,.0794,.3287;2.9389,.0135,.6354;-2.2525,1.1047,1.043;.9924,-1.7891,-1.9545;-2.6846,1.1623,.1779;-1.8036,1.8986,-.6457;-.8869,1.738,2.5136;-.3029,.9852,2.6909;-2.6917,.254,-.2123;-1.1111,2.1173,3.365;1.4087,-.9592,-2.2463;1.7727,-.5744,-1.4288;.8492,2.6298,.3772;.3744,2.5623,1.2223;1.3901,1.8157,.3353;-2.5036,-1.1155,-1.2817;-2.0676,-.727,-2.0499;-1.8669,-1.7626,-.9555;-.5604,.5182,-2.9503;-.4762,.736,-3.8809;.2401,-.0479,-2.7;-1.0589,2.3617,-1.2473;-.2373,2.5109,-.636;-.8178,1.6935,-1.97;-.026,-3.0701,-.9942;.0646,-4.012,-1.1467;.3744,-2.8944,-.1305; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1122.2808653578 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 2.007e-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 0.012 sec Total time needed 0.027 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1226,-.6869,1.1835;1.1391,-.1941,2.5045;1.4602,-2.0531,1.2114;-.159,-.5421,.6552;2.0308,.0794,.3287;2.9389,.0135,.6354;-2.2525,1.1047,1.043;.9924,-1.7891,-1.9545;-2.6846,1.1623,.1779;-1.8036,1.8986,-.6457;-.8869,1.738,2.5136;-.3029,.9852,2.6909;-2.6917,.254,-.2123;-1.1111,2.1173,3.365;1.4087,-.9592,-2.2463;1.7727,-.5744,-1.4288;.8492,2.6298,.3772;.3744,2.5623,1.2223;1.3901,1.8157,.3353;-2.5036,-1.1155,-1.2817;-2.0676,-.727,-2.0499;-1.8669,-1.7626,-.9555;-.5604,.5182,-2.9503;-.4762,.736,-3.8809;.2401,-.0479,-2.7;-1.0589,2.3617,-1.2473;-.2373,2.5109,-.636;-.8178,1.6935,-1.97;-.026,-3.0701,-.9942;.0646,-4.012,-1.1467;.3744,-2.8944,-.1305; -1010.56415033 1122.28086536 -2132.84501569 -3637.81358900 1504.96857331 -2014.94940066 1004.38525033 2.00615192 61.000089130556 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27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1217,-.6874,1.1834;1.1374,-.1945,2.5045;1.4599,-2.0534,1.2116;-.1594,-.543,.6545;2.0303,.0792,.329;2.9385,.0129,.6353;-2.2542,1.1061,1.0426;.9936,-1.7892,-1.9547;-2.6853,1.162,.1769;-1.8035,1.8987,-.6437;-.8846,1.7392,2.5129;-.3032,.9844,2.6904;-2.6895,.2532,-.2125;-1.1101,2.1179,3.3643;1.4093,-.9589,-2.2462;1.7724,-.5737,-1.4283;.8497,2.6305,.3766;.3742,2.5628,1.2213;1.3894,1.8156,.3346;-2.5051,-1.1156,-1.2829;-2.067,-.7258,-2.0492;-1.8683,-1.7614,-.9545;-.5609,.5172,-2.9497;-.4767,.7356,-3.8802;.2397,-.0496,-2.7003;-1.0592,2.3615,-1.2466;-.2382,2.5139,-.6351;-.8163,1.6922,-1.9673;-.0251,-3.0708,-.9949;.0661,-4.0126,-1.1472;.3757,-2.8945,-.1314; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1122.2700182894 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 2.007e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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 4 211.8008096 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H O H H H O H O H H O H H O H H O H H O H H 4.2904 9.4032 9.4000 9.4116 8.7539 0.5576 0.5416 0.5490 8.8852 0.5081 8.8663 0.5261 0.5276 0.5660 8.8950 0.5313 8.8838 0.5491 0.5249 8.8594 0.5641 0.5539 8.8962 0.5617 0.5226 8.8964 0.5089 0.5091 8.8615 0.5676 0.5281 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7096 -0.4032 -0.4000 -0.4116 -0.7539 0.4424 0.4584 0.4510 -0.8852 0.4919 -0.8663 0.4739 0.4724 0.4340 -0.8950 0.4687 -0.8838 0.4509 0.4751 -0.8594 0.4359 0.4461 -0.8962 0.4383 0.4774 -0.8964 0.4911 0.4909 -0.8615 0.4324 0.4719 3.6495 1.0137 1.0179 0.9882 1.8851 0.7825 0.8021 0.8153 1.6927 0.7801 1.6831 0.7856 0.8031 0.7946 1.6722 0.7977 1.6932 0.8122 0.7944 1.6850 0.8157 0.8077 1.6686 0.7905 0.7981 1.6800 0.7862 0.7868 1.6851 0.7955 0.7864 3.6495 1.0137 1.0179 0.9882 1.8851 0.7825 0.8021 0.8153 1.6927 0.7801 1.6831 0.7856 0.8031 0.7946 1.6722 0.7977 1.6932 0.8122 0.7944 1.6850 0.8157 0.8077 1.6686 0.7905 0.7981 1.6800 0.7862 0.7868 1.6851 0.7955 0.7864 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 0.8852 0.8974 0.9098 0.8422 0.7747 0.1075 0.1197 0.7200 0.7012 0.1134 0.2807 0.6429 0.4980 0.6873 0.7925 0.1551 0.6860 0.2219 0.7118 0.6691 0.2480 0.7487 0.7475 0.7865 0.5722 0.2038 0.5366 0.5787 0.7936 0.6949 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014027149 -1010.462844117443 -8.18077 8.62197 0.44120 6.97897 -7.18223 -0.20326 -13.04462 12.74708 -0.29755 0.56965 1.44794 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1202,-.6876,1.1829;1.1344,-.1948,2.5041;1.4588,-2.0534,1.2116;-.1604,-.5437,.6531;2.0296,.0792,.3294;2.9377,.0119,.6354;-2.2552,1.1064,1.0425;.9951,-1.7896,-1.9558;-2.6857,1.162,.1765;-1.8035,1.8993,-.6414;-.8827,1.7399,2.5118;-.3026,.9843,2.6899;-2.6892,.2533,-.2129;-1.108,2.1195,3.3628;1.4103,-.9586,-2.2461;1.7721,-.5738,-1.4276;.8501,2.6315,.3768;.3734,2.5636,1.2208;1.389,1.8162,.335;-2.5062,-1.1148,-1.2832;-2.0667,-.7243,-2.0484;-1.8697,-1.7603,-.9538;-.5612,.5158,-2.9484;-.4771,.7337,-3.879;.2401,-.0498,-2.6984;-1.0592,2.3618,-1.2455;-.237,2.5127,-.6352;-.8181,1.6925,-1.9668;-.0236,-3.0716,-.9956;.0687,-4.0134,-1.1488;.3778,-2.8957,-.1325; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1122.3506041851 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 2.006e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.168 sec Total time needed 0.190 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1202,-.6876,1.1829;1.1344,-.1948,2.5041;1.4588,-2.0534,1.2116;-.1604,-.5437,.6531;2.0296,.0792,.3294;2.9377,.0119,.6354;-2.2552,1.1064,1.0425;.9951,-1.7896,-1.9558;-2.6857,1.162,.1765;-1.8035,1.8993,-.6414;-.8827,1.7399,2.5118;-.3026,.9843,2.6899;-2.6892,.2533,-.2129;-1.108,2.1195,3.3628;1.4103,-.9586,-2.2461;1.7721,-.5738,-1.4276;.8501,2.6315,.3768;.3734,2.5636,1.2208;1.389,1.8162,.335;-2.5062,-1.1148,-1.2832;-2.0667,-.7243,-2.0484;-1.8697,-1.7603,-.9538;-.5612,.5158,-2.9484;-.4771,.7337,-3.879;.2401,-.0498,-2.6984;-1.0592,2.3618,-1.2455;-.237,2.5127,-.6352;-.8181,1.6925,-1.9668;-.0236,-3.0716,-.9956;.0687,-4.0134,-1.1488;.3778,-2.8957,-.1325; -1010.56418769 1122.35060419 -2132.91479188 -3637.93920179 1505.02440991 -2014.95033870 1004.38615100 2.00615106 61.000091851418 61.000091851418 122.000183702836 -64.252924087381 -5.532836747571 -69.785760834952 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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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-11.6207 -11.3011 -11.0433 -10.8398 -10.7337 -10.6195 -10.4637 -10.4122 -10.1778 -10.0678 -9.9497 2.3399 2.9973 3.3668 3.7232 4.6649 5.1893 5.7028 5.9418 6.0136 6.6841 6.9238 7.3246 7.8196 8.0916 8.4534 8.6544 9.0800 9.2957 9.6623 9.9721 10.1549 10.9778 12.6618 13.4359 14.0733 15.5612 20.5018 20.9988 22.4453 22.7287 22.9164 23.4037 23.7711 23.8542 24.2804 24.3730 24.5461 24.9325 25.0641 25.2749 25.7347 26.0412 26.4192 26.7954 26.8891 27.1841 27.2281 27.5912 27.9151 28.4053 28.5350 28.6754 29.2821 29.5852 30.0363 30.3696 30.4831 30.8950 31.0914 31.7810 32.1759 32.1888 32.5140 32.6296 33.0263 33.2877 33.8625 34.2063 34.3376 34.6778 34.7449 35.1762 35.4428 35.6288 35.9133 36.0403 36.6412 36.7472 37.1857 37.8910 37.9203 38.2614 38.9618 39.4594 40.3057 40.4652 41.2334 41.6775 45.4770 46.4066 46.5847 46.7106 46.7837 47.3671 47.5281 47.6368 47.7800 47.8605 47.8941 48.0013 48.1305 48.2036 48.2518 48.3350 48.3918 48.4095 48.5512 48.7265 48.8628 48.9160 49.0890 49.2795 49.5105 49.7447 49.8383 50.0820 50.3493 51.3695 51.6382 52.0537 52.6838 53.1481 53.3797 53.5508 53.7358 53.9067 54.0641 54.7408 56.7014 57.0855 62.5742 65.8022 66.1511 66.2712 67.5267 68.0172 68.3297 68.4693 68.9711 69.3997 69.6935 71.6735 72.4421 72.6995 72.9754 73.4314 73.7671 73.9003 74.3123 74.4342 77.1213 77.7510 79.6050 84.5161 88.4189 89.3643 89.3963 270.7375 687.4563 689.1805 690.9820 691.6509 692.5377 694.5544 695.1388 696.0871 698.2787 891.0802 891.7916 900.1297 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.709608 -0.403195 -0.399927 -0.411433 -0.754000 0.442466 0.458329 0.450973 -0.885016 0.491954 -0.866410 0.474042 0.472480 0.433988 -0.894907 0.468680 -0.883792 0.450921 0.475083 -0.859353 0.436070 0.446027 -0.896244 0.438285 0.477409 -0.896482 0.491000 0.490829 -0.861503 0.432308 0.471811 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2904 9.4032 9.3999 9.4114 8.7540 0.5575 0.5417 0.5490 8.8850 0.5080 8.8664 0.5260 0.5275 0.5660 8.8949 0.5313 8.8838 0.5491 0.5249 8.8594 0.5639 0.5540 8.8962 0.5617 0.5226 8.8965 0.5090 0.5092 8.8615 0.5677 0.5282 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7096 -0.4032 -0.3999 -0.4114 -0.7540 0.4425 0.4583 0.4510 -0.8850 0.4920 -0.8664 0.4740 0.4725 0.4340 -0.8949 0.4687 -0.8838 0.4509 0.4751 -0.8594 0.4361 0.4460 -0.8962 0.4383 0.4774 -0.8965 0.4910 0.4908 -0.8615 0.4323 0.4718 3.6494 1.0137 1.0179 0.9884 1.8850 0.7824 0.8021 0.8154 1.6928 0.7799 1.6831 0.7856 0.8031 0.7946 1.6723 0.7977 1.6933 0.8122 0.7944 1.6852 0.8157 0.8077 1.6687 0.7905 0.7981 1.6799 0.7863 0.7869 1.6849 0.7956 0.7865 3.6494 1.0137 1.0179 0.9884 1.8850 0.7824 0.8021 0.8154 1.6928 0.7799 1.6831 0.7856 0.8031 0.7946 1.6723 0.7977 1.6933 0.8122 0.7944 1.6852 0.8157 0.8077 1.6687 0.7905 0.7981 1.6799 0.7863 0.7869 1.6849 0.7956 0.7865 -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 0.8849 0.8973 0.9101 0.8421 0.7746 0.1076 0.1196 0.7201 0.7012 0.1134 0.2810 0.6425 0.4976 0.6869 0.7925 0.1555 0.6859 0.2220 0.7115 0.6692 0.2481 0.7483 0.7477 0.7865 0.5721 0.2036 0.5365 0.5790 0.7937 0.6949 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.014029505 -1010.462844996993 -8.16685 8.60871 0.44186 6.98045 -7.18508 -0.20463 -13.03897 12.74437 -0.29460 0.56913 1.44660 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.1202,-.6876,1.1829;1.1344,-.1948,2.5041;1.4588,-2.0534,1.2116;-.1604,-.5437,.6531;2.0296,.0792,.3294;2.9377,.0119,.6354;-2.2552,1.1064,1.0425;.9951,-1.7896,-1.9558;-2.6857,1.162,.1765;-1.8035,1.8993,-.6414;-.8827,1.7399,2.5118;-.3026,.9843,2.6899;-2.6892,.2533,-.2129;-1.108,2.1195,3.3628;1.4103,-.9586,-2.2461;1.7721,-.5738,-1.4276;.8501,2.6315,.3768;.3734,2.5636,1.2208;1.389,1.8162,.335;-2.5062,-1.1148,-1.2832;-2.0667,-.7243,-2.0484;-1.8697,-1.7603,-.9538;-.5612,.5158,-2.9484;-.4771,.7337,-3.879;.2401,-.0498,-2.6984;-1.0592,2.3618,-1.2455;-.237,2.5127,-.6352;-.8181,1.6925,-1.9668;-.0236,-3.0716,-.9956;.0687,-4.0134,-1.1488;.3778,-2.8957,-.1325; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1122.3506041851 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 2.006e-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 4 211.8008096 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