Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6284,1.0924,-1.6473;-1.7873,1.2315,-2.1015;-3.202,.6356,-2.2661;1.2111,.497,.7126;-.827,-3.0479,.0264;4.8026,1.1478,1.7072;-3.3992,.3819,2.7886;-3.7554,1.2432,3.0187;.4179,1.2251,.5464;-.4956,.784,.7165;-4.0303,-.2667,3.1053;.4289,1.4293,-.4284;-.8941,-2.2823,-.5478;-1.3032,-1.57,-.0207;2.1469,-.4688,.762;2.1326,-.9143,-.1045;4.6477,.319,1.2469;5.2638,-.3151,1.6229;-1.8218,.0489,.6506;-2.4151,.1545,1.4303;-2.2823,.4233,-.142;1.238,-1.3297,-1.7306;1.5948,-1.9204,-2.3988;.4388,-1.7781,-1.3393;.323,1.1914,-2.1017;.8299,1.7566,-2.6906;.6868,.2798,-2.1795;3.071,-.1836,.9602; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.7248526648 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 2.359e-02 Time for diagonalization 0.100 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.161 sec Total time needed 0.404 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6284,1.0924,-1.6473;-1.7873,1.2315,-2.1015;-3.202,.6356,-2.2661;1.2111,.497,.7126;-.827,-3.0479,.0264;4.8026,1.1478,1.7072;-3.3992,.3819,2.7886;-3.7554,1.2432,3.0187;.4179,1.2251,.5464;-.4956,.784,.7165;-4.0303,-.2667,3.1053;.4289,1.4293,-.4284;-.8941,-2.2823,-.5478;-1.3032,-1.57,-.0207;2.1469,-.4688,.762;2.1326,-.9143,-.1045;4.6477,.319,1.2469;5.2638,-.3151,1.6229;-1.8218,.0489,.6506;-2.4151,.1545,1.4303;-2.2823,.4233,-.142;1.238,-1.3297,-1.7306;1.5948,-1.9204,-2.3988;.4388,-1.7781,-1.3393;.323,1.1914,-2.1017;.8299,1.7566,-2.6906;.6868,.2798,-2.1795;3.071,-.1836,.9602; -686.92732154 592.72485266 -1279.65217421 -2115.61786533 835.96569113 -1369.65378212 682.72646058 2.00615307 45.000012009676 45.000012009676 90.000024019352 -45.140896133301 -4.024483042126 -49.165379175426 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.5577 -19.3828 -17.3244 -16.8753 -16.4232 -16.2818 -15.8880 -15.5062 -15.2924 -15.1265 -14.7184 -14.1098 -13.9490 -13.9160 -13.8134 -13.7225 -13.6368 -13.4536 -13.3634 -0.7693 -0.0038 0.1199 0.5527 0.8998 1.3943 2.0860 2.3695 2.4651 2.9374 3.4940 3.8049 4.4551 5.2763 5.4990 5.9390 6.2731 6.5250 7.2670 16.9669 17.2655 18.3307 19.3938 19.7628 19.7994 19.9363 20.0856 20.8058 20.8497 21.3240 21.8185 22.0027 22.2959 22.7105 22.8397 23.0728 23.0942 23.2598 23.3540 24.0049 24.3799 24.7084 24.8643 25.3796 25.6876 26.8534 26.8786 27.6052 27.8632 28.0234 28.4205 28.4496 28.7239 28.8341 29.1896 29.6337 29.9859 30.4476 31.3542 32.6376 33.2964 33.5281 33.7490 34.1402 34.7360 43.0627 43.2296 43.4842 44.0360 44.4559 44.5554 44.6290 44.7231 44.7831 44.8759 44.8893 44.9391 44.9811 45.0292 45.0580 45.1542 45.2260 45.2456 45.3148 45.3761 45.4249 45.5480 45.6392 46.2247 46.5737 46.7898 47.6553 48.1110 48.9510 49.3999 50.0800 50.2383 50.4698 50.6651 51.0022 61.8553 62.0480 62.6924 64.7333 65.2637 65.7442 66.4689 66.9946 69.0081 69.0945 69.1036 69.3331 69.7850 70.3918 72.2907 72.7366 72.9871 73.3929 76.4297 683.3437 684.0725 685.3660 686.4981 688.4834 690.4035 691.5358 693.0318 694.6311 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.844269 0.451596 0.445976 0.504167 0.442618 0.452996 -0.829188 0.453100 -0.879274 0.499103 0.452581 0.480990 -0.869776 0.462635 -0.904609 0.463529 -0.826025 0.454057 -0.938794 0.488405 0.476998 -0.892954 0.449945 0.477642 -0.878042 0.454236 0.468154 0.484201 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8443 0.5484 0.5540 0.4958 0.5574 0.5470 8.8292 0.5469 8.8793 0.5009 0.5474 0.5190 8.8698 0.5374 8.9046 0.5365 8.8260 0.5459 8.9388 0.5116 0.5230 8.8930 0.5501 0.5224 8.8780 0.5458 0.5318 0.5158 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8443 0.4516 0.4460 0.5042 0.4426 0.4530 -0.8292 0.4531 -0.8793 0.4991 0.4526 0.4810 -0.8698 0.4626 -0.9046 0.4635 -0.8260 0.4541 -0.9388 0.4884 0.4770 -0.8930 0.4499 0.4776 -0.8780 0.4542 0.4682 0.4842 1.6978 0.8016 0.7839 0.7611 0.7871 0.7771 1.7124 0.7771 1.7091 0.7763 0.7776 0.7963 1.6725 0.8036 1.6652 0.8017 1.7192 0.7761 1.6672 0.7884 0.7945 1.6840 0.7820 0.7943 1.6965 0.7782 0.8023 0.7926 1.6978 0.8016 0.7839 0.7611 0.7871 0.7771 1.7124 0.7771 1.7091 0.7763 0.7776 0.7963 1.6725 0.8036 1.6652 0.8017 1.7192 0.7761 1.6672 0.7884 0.7945 1.6840 0.7820 0.7943 1.6965 0.7782 0.8023 0.7926 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 0.7316 0.7833 0.1625 0.4673 0.2927 0.7862 0.7766 0.7764 0.7767 0.1487 0.5501 0.6261 0.2257 0.1677 0.6798 0.1784 0.1210 0.6883 0.6329 0.1099 0.7758 0.1557 0.6351 0.6279 0.7794 0.6135 0.1459 0.7755 0.6521 0 1 0 2 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 23 13 18 14 15 14 27 15 21 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009842181 -686.861735148325 0.24735 0.26320 0.51055 -0.65284 0.41870 -0.23414 -0.24953 0.47970 0.23017 0.60701 1.54290 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6289,1.0927,-1.6483;-1.7878,1.2322,-2.1025;-3.2028,.6355,-2.2666;1.2117,.4964,.7127;-.8286,-3.049,.0244;4.8078,1.1475,1.7058;-3.3979,.3814,2.7891;-3.7518,1.2426,3.0207;.4172,1.2234,.5467;-.4964,.7825,.7166;-4.0327,-.2664,3.1028;.4281,1.4289,-.4277;-.8954,-2.2827,-.5487;-1.3035,-1.5708,-.0207;2.1493,-.4673,.7618;2.1341,-.9152,-.1033;4.6508,.3189,1.2473;5.262,-.3155,1.6287;-1.8239,.0494,.6493;-2.4166,.1548,1.4295;-2.2831,.4261,-.143;1.2351,-1.3286,-1.733;1.5935,-1.9202,-2.3996;.4457,-1.7839,-1.3293;.3212,1.1927,-2.1027;.8274,1.7589,-2.6911;.6844,.2814,-2.1819;3.0733,-.1815,.9587; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.6199046114 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 2.359e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6289,1.0927,-1.6483;-1.7878,1.2322,-2.1025;-3.2028,.6355,-2.2666;1.2117,.4964,.7127;-.8286,-3.049,.0244;4.8078,1.1475,1.7058;-3.3979,.3814,2.7891;-3.7518,1.2426,3.0207;.4172,1.2234,.5467;-.4964,.7825,.7166;-4.0327,-.2664,3.1028;.4281,1.4289,-.4277;-.8954,-2.2827,-.5487;-1.3035,-1.5708,-.0207;2.1493,-.4673,.7618;2.1341,-.9152,-.1033;4.6508,.3189,1.2473;5.262,-.3155,1.6287;-1.8239,.0494,.6493;-2.4166,.1548,1.4295;-2.2831,.4261,-.143;1.2351,-1.3286,-1.733;1.5935,-1.9202,-2.3996;.4457,-1.7839,-1.3293;.3212,1.1927,-2.1027;.8274,1.7589,-2.6911;.6844,.2814,-2.1819;3.0733,-.1815,.9587; -686.92727998 592.61990461 -1279.54718459 -2115.40816809 835.86098350 -1369.65603185 682.72875187 2.00614963 45.000013488833 45.000013488833 90.000026977667 -45.141203004355 -4.024470669570 -49.165673673925 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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65.2615 65.7215 66.4709 66.9728 69.0391 69.0949 69.1092 69.3200 69.7818 70.4090 72.3147 72.7456 72.9890 73.3881 76.4243 683.3444 684.0713 685.3616 686.5016 688.4878 690.3961 691.5373 693.0329 694.6241 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.844418 0.451730 0.446020 0.504403 0.442395 0.452938 -0.829079 0.453108 -0.879345 0.499088 0.452537 0.481006 -0.869272 0.462645 -0.904438 0.463166 -0.825841 0.453937 -0.938957 0.488332 0.477125 -0.893174 0.449834 0.477311 -0.877997 0.454134 0.468484 0.484324 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8444 0.5483 0.5540 0.4956 0.5576 0.5471 8.8291 0.5469 8.8793 0.5009 0.5475 0.5190 8.8693 0.5374 8.9044 0.5368 8.8258 0.5461 8.9390 0.5117 0.5229 8.8932 0.5502 0.5227 8.8780 0.5459 0.5315 0.5157 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8444 0.4517 0.4460 0.5044 0.4424 0.4529 -0.8291 0.4531 -0.8793 0.4991 0.4525 0.4810 -0.8693 0.4626 -0.9044 0.4632 -0.8258 0.4539 -0.9390 0.4883 0.4771 -0.8932 0.4498 0.4773 -0.8780 0.4541 0.4685 0.4843 1.6977 0.8015 0.7839 0.7608 0.7872 0.7771 1.7126 0.7771 1.7090 0.7763 0.7776 0.7964 1.6732 0.8036 1.6652 0.8021 1.7194 0.7762 1.6670 0.7884 0.7944 1.6832 0.7821 0.7947 1.6967 0.7783 0.8019 0.7925 1.6977 0.8015 0.7839 0.7608 0.7872 0.7771 1.7126 0.7771 1.7090 0.7763 0.7776 0.7964 1.6732 0.8036 1.6652 0.8021 1.7194 0.7762 1.6670 0.7884 0.7944 1.6832 0.7821 0.7947 1.6967 0.7783 0.8019 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 0.7314 0.7832 0.1627 0.4673 0.2924 0.7864 0.7767 0.7764 0.7768 0.1488 0.5499 0.6262 0.2259 0.1676 0.6799 0.1789 0.1209 0.6888 0.6328 0.1097 0.7760 0.1557 0.6350 0.6276 0.7795 0.6133 0.1454 0.7756 0.6523 0 1 0 2 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 23 13 18 14 15 14 27 15 21 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009837686 -686.861735072773 0.25368 0.26162 0.51530 -0.65807 0.42051 -0.23756 -0.23542 0.47905 0.24363 0.61751 1.56960 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6293,1.0934,-1.6489;-1.7881,1.2324,-2.103;-3.2035,.6358,-2.2666;1.2121,.4959,.7128;-.8273,-3.0501,.0261;4.8128,1.1478,1.7044;-3.3969,.3809,2.7895;-3.7487,1.2422,3.0226;.4168,1.222,.5468;-.4971,.7815,.7164;-4.0346,-.2659,3.1007;.4277,1.4283,-.4273;-.8947,-2.284,-.5471;-1.3049,-1.5725,-.0203;2.1514,-.466,.7623;2.1371,-.9142,-.1025;4.6533,.3186,1.2483;5.2612,-.3162,1.6339;-1.8252,.0496,.6484;-2.4181,.1555,1.4285;-2.2836,.4256,-.1447;1.2356,-1.3303,-1.7307;1.5929,-1.9198,-2.3996;.4387,-1.7802,-1.3363;.3202,1.1926,-2.1033;.8259,1.7592,-2.6917;.6835,.2814,-2.1823;3.0749,-.1791,.9594; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.5392760875 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 2.358e-02 Time for diagonalization 0.023 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 0.059 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6293,1.0934,-1.6489;-1.7881,1.2324,-2.103;-3.2035,.6358,-2.2666;1.2121,.4959,.7128;-.8273,-3.0501,.0261;4.8128,1.1478,1.7044;-3.3969,.3809,2.7895;-3.7487,1.2422,3.0226;.4168,1.222,.5468;-.4971,.7815,.7164;-4.0346,-.2659,3.1007;.4277,1.4283,-.4273;-.8947,-2.284,-.5471;-1.3049,-1.5725,-.0203;2.1514,-.466,.7623;2.1371,-.9142,-.1025;4.6533,.3186,1.2483;5.2612,-.3162,1.6339;-1.8252,.0496,.6484;-2.4181,.1555,1.4285;-2.2836,.4256,-.1447;1.2356,-1.3303,-1.7307;1.5929,-1.9198,-2.3996;.4387,-1.7802,-1.3363;.3202,1.1926,-2.1033;.8259,1.7592,-2.6917;.6835,.2814,-2.1823;3.0749,-.1791,.9594; -686.92726585 592.53927609 -1279.46654194 -2115.24941529 835.78287335 -1369.65809546 682.73082961 2.00614655 45.000012375995 45.000012375995 90.000024751989 -45.141454878097 -4.024463192294 -49.165918070391 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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-19.7605 -19.5603 -19.3884 -17.3171 -16.8680 -16.4249 -16.2797 -15.8874 -15.5041 -15.2842 -15.1313 -14.7161 -14.1080 -13.9524 -13.9100 -13.8104 -13.7229 -13.6366 -13.4521 -13.3654 -0.7669 0.0023 0.1205 0.5553 0.9014 1.3968 2.0826 2.3788 2.4618 2.9322 3.4978 3.7985 4.4540 5.2749 5.4888 5.9383 6.2837 6.5336 7.2716 16.9662 17.2717 18.3375 19.4014 19.7529 19.8013 19.9460 20.0775 20.8104 20.8503 21.3193 21.8262 22.0048 22.2936 22.7201 22.8436 23.0731 23.1046 23.2787 23.3548 24.0022 24.3755 24.6967 24.8515 25.3821 25.6871 26.8482 26.8637 27.6014 27.8606 28.0266 28.4250 28.4457 28.7175 28.8274 29.1921 29.6383 29.9888 30.4497 31.3613 32.6309 33.2920 33.5245 33.7344 34.1338 34.7370 43.0627 43.2284 43.4869 44.0356 44.4553 44.5578 44.6351 44.7266 44.7913 44.8798 44.8900 44.9325 44.9755 45.0300 45.0607 45.1539 45.2277 45.2437 45.3184 45.3719 45.4224 45.5443 45.6389 46.2382 46.5732 46.7916 47.6551 48.1137 48.9565 49.4053 50.0918 50.2410 50.4732 50.6681 51.0011 61.8838 62.0407 62.6988 64.7136 65.2444 65.7231 66.4621 66.9816 69.0514 69.0941 69.1142 69.3266 69.7859 70.4041 72.3033 72.7559 73.0023 73.3895 76.4283 683.3433 684.0742 685.3611 686.5018 688.4817 690.3904 691.5347 693.0346 694.6239 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.844368 0.451729 0.446015 0.504558 0.442653 0.452916 -0.828938 0.453089 -0.879430 0.499145 0.452488 0.480983 -0.869663 0.462653 -0.904441 0.463493 -0.825860 0.453915 -0.939004 0.488276 0.477018 -0.893121 0.449670 0.477497 -0.877943 0.454236 0.468134 0.484300 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8444 0.5483 0.5540 0.4954 0.5573 0.5471 8.8289 0.5469 8.8794 0.5009 0.5475 0.5190 8.8697 0.5373 8.9044 0.5365 8.8259 0.5461 8.9390 0.5117 0.5230 8.8931 0.5503 0.5225 8.8779 0.5458 0.5319 0.5157 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8444 0.4517 0.4460 0.5046 0.4427 0.4529 -0.8289 0.4531 -0.8794 0.4991 0.4525 0.4810 -0.8697 0.4627 -0.9044 0.4635 -0.8259 0.4539 -0.9390 0.4883 0.4770 -0.8931 0.4497 0.4775 -0.8779 0.4542 0.4681 0.4843 1.6978 0.8015 0.7839 0.7607 0.7871 0.7771 1.7128 0.7771 1.7088 0.7763 0.7777 0.7963 1.6726 0.8035 1.6653 0.8017 1.7194 0.7762 1.6668 0.7885 0.7945 1.6833 0.7822 0.7945 1.6966 0.7782 0.8023 0.7925 1.6978 0.8015 0.7839 0.7607 0.7871 0.7771 1.7128 0.7771 1.7088 0.7763 0.7777 0.7963 1.6726 0.8035 1.6653 0.8017 1.7194 0.7762 1.6668 0.7885 0.7945 1.6833 0.7822 0.7945 1.6966 0.7782 0.8023 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 0.7313 0.7832 0.1629 0.4671 0.2925 0.7861 0.7768 0.7764 0.7768 0.1489 0.5497 0.6266 0.2260 0.1672 0.6801 0.1784 0.1208 0.6888 0.6329 0.1094 0.7760 0.1556 0.6349 0.6275 0.7796 0.6136 0.1455 0.7755 0.6526 0 1 0 2 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 23 13 18 14 15 14 27 15 21 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009834885 -686.861745415748 0.24414 0.26342 0.50756 -0.65011 0.41934 -0.23077 -0.24528 0.48129 0.23601 0.60545 1.53893 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6298,1.0939,-1.6492;-1.7884,1.2326,-2.1032;-3.2039,.6365,-2.2671;1.2128,.4962,.7124;-.8277,-3.0508,.027;4.8178,1.1494,1.7012;-3.397,.3799,2.7893;-3.7454,1.2424,3.0257;.4163,1.221,.5466;-.4974,.7798,.7159;-4.037,-.2649,3.0978;.4269,1.4279,-.4272;-.8947,-2.285,-.5466;-1.3064,-1.5734,-.021;2.1529,-.4646,.7622;2.1389,-.9128,-.1026;4.6559,.3175,1.2496;5.2607,-.3181,1.6403;-1.8258,.0493,.6477;-2.4187,.1553,1.4278;-2.2843,.4246,-.1458;1.2352,-1.3301,-1.7307;1.592,-1.9198,-2.3996;.4385,-1.78,-1.3359;.3182,1.1932,-2.104;.8237,1.7597,-2.6925;.6825,.2823,-2.182;3.0764,-.1778,.9597; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.4663728828 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 2.357e-02 Time for diagonalization 0.060 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.090 sec Total time needed 0.423 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6298,1.0939,-1.6492;-1.7884,1.2326,-2.1032;-3.2039,.6365,-2.2671;1.2128,.4962,.7124;-.8277,-3.0508,.027;4.8178,1.1494,1.7012;-3.397,.3799,2.7893;-3.7454,1.2424,3.0257;.4163,1.221,.5466;-.4974,.7798,.7159;-4.037,-.2649,3.0978;.4269,1.4279,-.4272;-.8947,-2.285,-.5466;-1.3064,-1.5734,-.021;2.1529,-.4646,.7622;2.1389,-.9128,-.1026;4.6559,.3175,1.2496;5.2607,-.3181,1.6403;-1.8258,.0493,.6477;-2.4187,.1553,1.4278;-2.2843,.4246,-.1458;1.2352,-1.3301,-1.7307;1.592,-1.9198,-2.3996;.4385,-1.78,-1.3359;.3182,1.1932,-2.104;.8237,1.7597,-2.6925;.6825,.2823,-2.182;3.0764,-.1778,.9597; -686.92726767 592.46637288 -1279.39364055 -2115.10605185 835.71241129 -1369.65531680 682.72804913 2.00615065 45.000012725995 45.000012725995 90.000025451989 -45.141107149208 -4.024422407154 -49.165529556362 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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0.5495 0.6268 0.2261 0.1671 0.6801 0.1783 0.1207 0.6890 0.6329 0.1092 0.7760 0.1556 0.6349 0.6274 0.7796 0.6137 0.1454 0.7755 0.6527 0 1 0 2 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 23 13 18 14 15 14 27 15 21 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009832876 -686.861749731268 0.24459 0.26380 0.50838 -0.64573 0.41890 -0.22684 -0.24400 0.48184 0.23783 0.60537 1.53873 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6298,1.0939,-1.6492;-1.7884,1.2326,-2.1032;-3.2039,.6365,-2.2671;1.2128,.4962,.7124;-.8277,-3.0508,.027;4.8178,1.1494,1.7012;-3.397,.3799,2.7893;-3.7454,1.2424,3.0257;.4163,1.221,.5466;-.4974,.7798,.7159;-4.037,-.2649,3.0978;.4269,1.4279,-.4272;-.8947,-2.285,-.5466;-1.3064,-1.5734,-.021;2.1529,-.4646,.7622;2.1389,-.9128,-.1026;4.6559,.3175,1.2496;5.2607,-.3181,1.6403;-1.8258,.0493,.6477;-2.4187,.1553,1.4278;-2.2843,.4246,-.1458;1.2352,-1.3301,-1.7307;1.592,-1.9198,-2.3996;.4385,-1.78,-1.3359;.3182,1.1932,-2.104;.8237,1.7597,-2.6925;.6825,.2823,-2.182;3.0764,-.1778,.9597; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.4663728828 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 2.357e-02 Time for diagonalization 0.006 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 0.019 sec 1 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 5 143.9946 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